97
Coordinates from ORCA-job orca E -6716.226088964284
  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
  N      -1.794569      3.826485      2.470464
  H      -2.251825      3.628297      1.591080
  H      -1.762848      4.826212      2.616121
  H      -0.853318      3.458574      2.451417
97
Coordinates from ORCA-job orca E -6716.247128204825
  N      -2.833877      0.568179      4.452943
  Mo     -3.526048      2.318933      5.120309
  N      -4.775964      1.498537      6.351458
  C      -4.305245      0.726472      7.497616
  C      -2.833878      0.364503      7.308875
  N      -2.122360      1.494517      6.656026
  C      -0.932520      1.002574      5.930142
  C      -1.412149      0.330413      4.614501
  C      -1.735872      2.502244      7.673863
  C      -1.747857      3.855796      6.980130
  N      -2.969351      3.858872      6.218094
  H      -0.845433      0.756505      3.767405
  H      -1.194223     -0.747167      4.658454
  H      -0.287729      1.859192      5.707140
  H      -0.371122      0.295172      6.559144
  H      -1.725308      4.669230      7.718866
  H      -0.868150      3.975345      6.316803
  H      -2.510189      2.522444      8.448780
  H      -0.765944      2.250968      8.126372
  H      -4.895948     -0.199106      7.618133
  H      -4.440482      1.317906      8.417131
  H      -2.750838     -0.517245      6.667785
  H      -2.360465      0.131698      8.273745
  C       0.125826     -1.723790     -2.128239
  C      -1.356257     -1.466012     -2.050094
  O      -2.025742     -1.380011     -3.074332
  C      -2.022746     -1.307843     -0.718734
  C      -3.396357     -1.046696     -0.751567
  C      -4.164663     -0.878170      0.395504
  O      -5.480318     -0.635506      0.257058
  C      -3.535477     -0.945899      1.673145
  C      -4.322247     -0.728575      2.876376
  O      -5.566544     -0.617466      2.822515
  C      -3.675730     -0.602552      4.262510
  C      -2.157126     -1.226785      1.704030
  C      -1.399385     -1.408630      0.555592
  O      -0.068472     -1.686754      0.654174
  C      -9.921919      9.270402      5.840398
  C      -9.726233      8.019908      5.027867
  O     -10.657641      7.607152      4.300819
  C      -8.468920      7.287820      5.108424
  C      -7.442547      7.636278      6.009365
  C      -6.273895      6.905716      6.118347
  O      -5.311827      7.232114      7.027050
  C      -6.074137      5.758167      5.297887
  C      -4.954550      4.863626      5.422258
  O      -4.910673      3.796495      4.726905
  C      -3.772036      5.053270      6.321146
  C      -7.087615      5.426677      4.376635
  C      -8.263296      6.148997      4.275420
  O      -9.203507      5.724454      3.408916
  C     -12.577516      5.765723      6.586911
  C     -11.289696      6.163707      7.274604
  O     -11.238258      7.231722      7.884455
  C     -10.099417      5.273475      7.234260
  C      -9.061915      5.616885      8.114203
  C      -7.879393      4.900676      8.205762
  O      -6.924926      5.344884      9.048549
  C      -7.695487      3.746288      7.387573
  C      -6.421918      3.038323      7.429686
  O      -5.521794      3.374724      8.225544
  C      -6.180355      1.852937      6.482571
  C      -8.737197      3.395696      6.513927
  C      -9.909113      4.134419      6.408194
  O     -10.782580      3.703426      5.456897
  H       0.679847     -0.919531     -1.632218
  H       0.419283     -1.788000     -3.179709
  H       0.375828     -2.657826     -1.613585
  H      -3.882631     -0.982485     -1.722577
  H      -5.857255     -0.616770      1.183657
  H      -4.536038     -0.551311      4.949433
  H      -3.124397     -1.537207      4.469988
  H      -1.662856     -1.324412      2.667003
  H       0.185216     -1.730312      1.592237
  H     -10.073478      8.981258      6.891803
  H      -9.060832      9.942046      5.767863
  H     -10.823667      9.781262      5.492222
  H      -7.591243      8.483475      6.676185
  H      -5.628536      7.964772      7.583700
  H      -3.219697      5.963701      6.014273
  H      -4.097273      5.217699      7.361595
  H      -6.966188      4.547722      3.749531
  H      -9.999240      6.314156      3.560892
  H     -12.500841      5.996471      5.513488
  H     -12.823491      4.708590      6.737931
  H     -13.384340      6.384961      6.990480
  H      -9.195072      6.492525      8.745033
  H      -6.162301      4.706040      8.954019
  H      -6.579577      2.106948      5.493988
  H      -6.771016      1.006907      6.879202
  H      -8.649097      2.534995      5.856334
  H     -11.424937      4.399889      5.236231
  N      -2.459065      3.179567      3.539561
  N      -1.762722      3.769675      2.473111
  H      -2.232945      3.568386      1.577871
  H      -1.703868      4.793736      2.587982
  H      -0.805044      3.393765      2.426469
97
Coordinates from ORCA-job orca E -6716.259322694502
  N      -2.811800      0.515567      4.495308
  Mo     -3.462324      2.306184      5.152382
  N      -4.738479      1.501152      6.407277
  C      -4.247967      0.738438      7.565703
  C      -2.783523      0.358911      7.363088
  N      -2.055940      1.481455      6.687638
  C      -0.877777      0.964439      5.936038
  C      -1.388854      0.272295      4.638496
  C      -1.653583      2.505598      7.700002
  C      -1.668586      3.852914      7.002783
  N      -2.895936      3.863135      6.247085
  H      -0.830227      0.681667      3.773625
  H      -1.183617     -0.810520      4.690235
  H      -0.229064      1.816717      5.696115
  H      -0.311120      0.262000      6.570522
  H      -1.636663      4.670786      7.741603
  H      -0.786400      3.966620      6.335011
  H      -2.423463      2.525161      8.482958
  H      -0.680325      2.243515      8.146945
  H      -4.842833     -0.183621      7.704080
  H      -4.370541      1.343467      8.481259
  H      -2.708818     -0.529638      6.726384
  H      -2.295781      0.131636      8.325036
  C       0.028792     -1.684859     -2.156039
  C      -1.431099     -1.320008     -2.048902
  O      -2.097453     -1.123016     -3.061909
  C      -2.097449     -1.185974     -0.696073
  C      -3.449095     -0.824761     -0.716057
  C      -4.207303     -0.665526      0.447816
  O      -5.501557     -0.322332      0.335553
  C      -3.580779     -0.851057      1.716931
  C      -4.358719     -0.646002      2.937766
  O      -5.588991     -0.443150      2.883587
  C      -3.702229     -0.621448      4.327195
  C      -2.224374     -1.231018      1.734785
  C      -1.480415     -1.403695      0.569460
  O      -0.164413     -1.784350      0.629220
  C      -9.942769      9.228235      5.780308
  C      -9.721874      7.967231      4.991545
  O     -10.650582      7.510815      4.282650
  C      -8.443659      7.248365      5.072821
  C      -7.422191      7.625155      5.967577
  C      -6.242317      6.901441      6.088504
  O      -5.278085      7.237970      6.996251
  C      -6.034862      5.742420      5.279697
  C      -4.902218      4.857358      5.423366
  O      -4.860450      3.770034      4.738988
  C      -3.716983      5.055086      6.320729
  C      -7.043769      5.381555      4.361295
  C      -8.232314      6.095325      4.252084
  O      -9.169224      5.658864      3.391052
  C     -12.605432      5.691376      6.483092
  C     -11.337921      6.128104      7.185811
  O     -11.313681      7.208480      7.777196
  C     -10.118607      5.252361      7.185374
  C      -9.099508      5.629917      8.072591
  C      -7.906677      4.922747      8.189774
  O      -6.958999      5.389104      9.031487
  C      -7.707708      3.750052      7.393447
  C      -6.422498      3.052930      7.463213
  O      -5.533442      3.423123      8.264028
  C      -6.150672      1.859557      6.533857
  C      -8.731941      3.367121      6.508143
  C      -9.910923      4.098590      6.374812
  O     -10.776688      3.642289      5.420834
  H       0.653316     -0.956496     -1.613780
  H       0.308619     -1.707562     -3.216765
  H       0.216038     -2.668212     -1.695057
  H      -3.926391     -0.671922     -1.687771
  H      -5.860152     -0.323700      1.277936
  H      -4.554441     -0.547217      5.021735
  H      -3.187739     -1.584961      4.518234
  H      -1.735806     -1.419213      2.695046
  H       0.087429     -1.904221      1.564013
  H     -10.079167      8.954244      6.843288
  H      -9.095353      9.925330      5.693216
  H     -10.862921      9.710980      5.428538
  H      -7.579389      8.485371      6.626154
  H      -5.603106      7.973832      7.550357
  H      -3.171727      5.969841      6.000033
  H      -4.049000      5.244038      7.357939
  H      -6.910854      4.489683      3.745684
  H      -9.962455      6.273344      3.537228
  H     -12.515842      5.899424      5.399219
  H     -12.832724      4.625393      6.644204
  H     -13.436363      6.303142      6.857617
  H      -9.252731      6.521259      8.685931
  H      -6.199197      4.733046      8.956469
  H      -6.554085      2.093158      5.538922
  H      -6.732082      1.005968      6.933434
  H      -8.621858      2.491238      5.863836
  H     -11.418836      4.338736      5.182003
  N      -2.451191      3.091048      3.590063
  N      -1.804068      3.677658      2.481041
  H      -2.294510      3.465117      1.584610
  H      -1.727510      4.719075      2.550007
  H      -0.833221      3.312243      2.383406
97
Coordinates from ORCA-job orca E -6716.267296394985
  N      -2.816901      0.465835      4.509771
  Mo     -3.432375      2.295164      5.146421
  N      -4.741734      1.507113      6.413409
  C      -4.246197      0.753365      7.578515
  C      -2.788011      0.356671      7.376230
  N      -2.041739      1.467439      6.691676
  C      -0.872901      0.926679      5.934960
  C      -1.398283      0.216572      4.652144
  C      -1.633861      2.499935      7.700212
  C      -1.643655      3.845298      7.003657
  N      -2.866858      3.864956      6.244814
  H      -0.838724      0.607551      3.778938
  H      -1.204816     -0.868433      4.716451
  H      -0.218495      1.771839      5.685680
  H      -0.310658      0.230211      6.579904
  H      -1.608673      4.663052      7.743329
  H      -0.755838      3.955215      6.341652
  H      -2.405653      2.517053      8.481370
  H      -0.664567      2.226473      8.149092
  H      -4.847811     -0.162838      7.727218
  H      -4.363076      1.368929      8.488443
  H      -2.716469     -0.535244      6.744042
  H      -2.297958      0.133323      8.338027
  C       0.034056     -1.631469     -2.115235
  C      -1.400161     -1.180372     -2.011874
  O      -2.034039     -0.886794     -3.021196
  C      -2.090603     -1.073693     -0.660942
  C      -3.415482     -0.630724     -0.688736
  C      -4.185397     -0.486498      0.472553
  O      -5.454766     -0.062453      0.362630
  C      -3.590294     -0.775041      1.737545
  C      -4.378902     -0.585661      2.958725
  O      -5.592767     -0.304244      2.894236
  C      -3.736155     -0.644970      4.352317
  C      -2.259653     -1.236501      1.761295
  C      -1.509498     -1.394256      0.598084
  O      -0.216544     -1.857568      0.643900
  C      -9.965120      9.160803      5.637597
  C      -9.700886      7.918779      4.838232
  O     -10.600165      7.456371      4.094344
  C      -8.414912      7.210556      4.944634
  C      -7.416666      7.605263      5.855483
  C      -6.233587      6.889823      6.004699
  O      -5.291449      7.227719      6.935478
  C      -6.004332      5.728925      5.204055
  C      -4.871111      4.849754      5.379414
  O      -4.833942      3.749446      4.706539
  C      -3.695439      5.052820      6.286874
  C      -6.990557      5.349646      4.268503
  C      -8.186525      6.050832      4.136431
  O      -9.117087      5.590234      3.284070
  C     -12.622053      5.696173      6.625576
  C     -11.339130      6.126597      7.299797
  O     -11.293922      7.205597      7.889171
  C     -10.115538      5.245730      7.275198
  C      -9.086710      5.618309      8.148951
  C      -7.891340      4.907849      8.238247
  O      -6.920123      5.370018      9.054314
  C      -7.713010      3.739204      7.431317
  C      -6.425403      3.041424      7.478008
  O      -5.532830      3.402939      8.280850
  C      -6.151635      1.863910      6.536203
  C      -8.748151      3.362147      6.555659
  C      -9.924908      4.101901      6.444931
  O     -10.799848      3.668851      5.486665
  H       0.695658     -0.978819     -1.522156
  H       0.329826     -1.614283     -3.171521
  H       0.153393     -2.647279     -1.703645
  H      -3.860616     -0.400952     -1.660399
  H      -5.820686     -0.090307      1.306396
  H      -4.585949     -0.554131      5.046795
  H      -3.251348     -1.625703      4.532963
  H      -1.799838     -1.503261      2.717397
  H       0.010182     -2.045624      1.573809
  H     -10.132013      8.865761      6.690633
  H      -9.125494      9.871718      5.594605
  H     -10.880423      9.636311      5.264516
  H      -7.593123      8.468269      6.505546
  H      -5.636806      7.958512      7.483520
  H      -3.151661      5.967565      5.960698
  H      -4.042549      5.262822      7.315891
  H      -6.839946      4.450501      3.668618
  H      -9.926472      6.189182      3.447888
  H     -12.556267      5.898724      5.538204
  H     -12.850575      4.630652      6.788358
  H     -13.443128      6.312692      7.013494
  H      -9.229941      6.507246      8.767973
  H      -6.167326      4.702754      8.953488
  H      -6.559066      2.097927      5.543002
  H      -6.727507      1.001520      6.926648
  H      -8.644158      2.495117      5.899382
  H     -11.420904      4.384954      5.253284
  N      -2.470051      3.001183      3.614080
  N      -1.885228      3.581467      2.477968
  H      -2.398532      3.356492      1.597122
  H      -1.805421      4.625891      2.514210
  H      -0.914208      3.231511      2.330953
97
Coordinates from ORCA-job orca E -6716.272310214278
  N      -2.822396      0.426693      4.546439
  Mo     -3.387591      2.301493      5.154593
  N      -4.708862      1.537025      6.455756
  C      -4.194163      0.806918      7.625263
  C      -2.745478      0.390001      7.406184
  N      -1.990279      1.477655      6.693192
  C      -0.847082      0.904989      5.921741
  C      -1.407004      0.169109      4.668637
  C      -1.556072      2.520781      7.680751
  C      -1.568163      3.860481      6.975601
  N      -2.800540      3.886699      6.237006
  H      -0.858706      0.532797      3.776762
  H      -1.223747     -0.916122      4.752781
  H      -0.189107      1.737948      5.644431
  H      -0.280404      0.218996      6.572979
  H      -1.514725      4.681211      7.710462
  H      -0.687116      3.961288      6.303816
  H      -2.315201      2.544618      8.473103
  H      -0.584241      2.237637      8.116159
  H      -4.798889     -0.102739      7.800916
  H      -4.293015      1.439415      8.524688
  H      -2.690063     -0.510484      6.786084
  H      -2.240597      0.177176      8.362236
  C      -0.064640     -1.594536     -2.093905
  C      -1.464389     -1.058916     -1.958110
  O      -2.078418     -0.668882     -2.945115
  C      -2.151422     -0.980644     -0.600674
  C      -3.444417     -0.456427     -0.609784
  C      -4.208156     -0.325409      0.557147
  O      -5.449034      0.180333      0.469845
  C      -3.633574     -0.713561      1.803857
  C      -4.413234     -0.537514      3.034596
  O      -5.608701     -0.179811      2.984381
  C      -3.763278     -0.665148      4.417257
  C      -2.334417     -1.255883      1.808103
  C      -1.594993     -1.400893      0.638878
  O      -0.332889     -1.944901      0.658240
  C      -9.878366      9.167153      5.777577
  C      -9.645732      7.924614      4.972669
  O     -10.582571      7.446553      4.285930
  C      -8.352410      7.224154      5.020212
  C      -7.323892      7.629486      5.890004
  C      -6.140473      6.912137      6.007657
  O      -5.167959      7.252261      6.905028
  C      -5.943912      5.741719      5.213983
  C      -4.813285      4.859510      5.378607
  O      -4.801729      3.747373      4.718458
  C      -3.625998      5.071048      6.263930
  C      -6.957730      5.355719      4.311354
  C      -8.155666      6.058777      4.211319
  O      -9.113632      5.599874      3.391807
  C     -12.661239      5.517792      6.389180
  C     -11.404286      6.016571      7.061056
  O     -11.391805      7.129501      7.582214
  C     -10.158333      5.164928      7.112532
  C      -9.160652      5.610165      7.985379
  C      -7.949839      4.935466      8.135490
  O      -7.009506      5.463803      8.944353
  C      -7.728574      3.733410      7.390551
  C      -6.425350      3.068765      7.477484
  O      -5.545124      3.480253      8.269958
  C      -6.117763      1.876747      6.570300
  C      -8.735682      3.284857      6.516662
  C      -9.926664      3.986445      6.347344
  O     -10.773971      3.482308      5.398426
  H       0.639271     -1.024696     -1.468291
  H       0.228119     -1.536203     -3.148618
  H      -0.008489     -2.635343     -1.739736
  H      -3.867990     -0.151557     -1.568807
  H      -5.815029      0.128598      1.414880
  H      -4.597644     -0.559405      5.127702
  H      -3.298666     -1.656863      4.581600
  H      -1.895285     -1.597853      2.748162
  H      -0.125675     -2.197126      1.577075
  H      -9.984865      8.879977      6.839927
  H      -9.049802      9.884306      5.689656
  H     -10.815463      9.632897      5.451864
  H      -7.476604      8.496456      6.538028
  H      -5.495797      7.984968      7.459623
  H      -3.090651      5.983522      5.917729
  H      -3.961905      5.304332      7.291806
  H      -6.828651      4.450684      3.718583
  H      -9.906225      6.222339      3.567490
  H     -12.578658      5.653445      5.293535
  H     -12.867397      4.458934      6.605819
  H     -13.504183      6.136216      6.720386
  H      -9.340307      6.525129      8.552210
  H      -6.243222      4.801177      8.900741
  H      -6.528652      2.073464      5.570887
  H      -6.680044      1.010715      6.974352
  H      -8.593251      2.392113      5.906511
  H     -11.401504      4.171354      5.113872
  N      -2.502242      2.915373      3.625411
  N      -2.024519      3.487231      2.452086
  H      -2.591327      3.241414      1.612873
  H      -1.955149      4.531623      2.461274
  H      -1.063060      3.155949      2.227830
97
Coordinates from ORCA-job orca E -6716.276412734852
  N      -2.818287      0.390758      4.568958
  Mo     -3.366789      2.296189      5.139819
  N      -4.710145      1.536543      6.437584
  C      -4.202336      0.820475      7.613088
  C      -2.755448      0.395931      7.406965
  N      -1.988352      1.474605      6.697127
  C      -0.846862      0.889928      5.938735
  C      -1.405203      0.132631      4.698757
  C      -1.560310      2.522347      7.679999
  C      -1.577167      3.865475      6.976981
  N      -2.804117      3.887690      6.230689
  H      -0.851532      0.478936      3.803028
  H      -1.221769     -0.950492      4.801743
  H      -0.187402      1.717605      5.650286
  H      -0.282045      0.215718      6.603076
  H      -1.533087      4.681841      7.716785
  H      -0.690408      3.977349      6.315727
  H      -2.321923      2.540588      8.469550
  H      -0.590182      2.242246      8.119752
  H      -4.810580     -0.085577      7.797862
  H      -4.302194      1.461791      8.506114
  H      -2.698066     -0.506768      6.791548
  H      -2.259083      0.185946      8.367931
  C      -0.066476     -1.571106     -2.072228
  C      -1.428629     -0.952217     -1.922251
  O      -2.001017     -0.468173     -2.892170
  C      -2.125466     -0.906159     -0.571731
  C      -3.385783     -0.307583     -0.564416
  C      -4.153977     -0.195990      0.599556
  O      -5.363493      0.385896      0.529981
  C      -3.617763     -0.680690      1.827573
  C      -4.402058     -0.524457      3.056943
  O      -5.578525     -0.102903      3.010964
  C      -3.758773     -0.699045      4.434559
  C      -2.351932     -1.295331      1.815555
  C      -1.610146     -1.423019      0.647666
  O      -0.383489     -2.039488      0.652276
  C      -9.898281      9.120322      5.660736
  C      -9.643568      7.888059      4.847675
  O     -10.561418      7.419004      4.130155
  C      -8.354631      7.189775      4.924820
  C      -7.344746      7.600630      5.813646
  C      -6.163634      6.888536      5.957884
  O      -5.209683      7.245360      6.867105
  C      -5.948233      5.713918      5.175187
  C      -4.816604      4.837618      5.355326
  O      -4.798208      3.725156      4.696769
  C      -3.638408      5.061311      6.247936
  C      -6.945823      5.321268      4.256895
  C      -8.141451      6.020368      4.128338
  O      -9.081543      5.558764      3.288993
  C     -12.645473      5.545003      6.513320
  C     -11.382426      6.025453      7.184733
  O     -11.368899      7.115901      7.749037
  C     -10.136289      5.175430      7.189784
  C      -9.128134      5.589636      8.065753
  C      -7.918711      4.907032      8.180989
  O      -6.967030      5.400292      8.998299
  C      -7.712054      3.728977      7.399984
  C      -6.415012      3.054587      7.466920
  O      -5.534928      3.445701      8.267397
  C      -6.112522      1.876210      6.541353
  C      -8.727142      3.314073      6.519904
  C      -9.914548      4.026116      6.382799
  O     -10.777204      3.555594      5.431702
  H       0.662589     -1.086930     -1.407078
  H       0.245788     -1.474147     -3.117628
  H      -0.084746     -2.629833     -1.776240
  H      -3.778955      0.071430     -1.508498
  H      -5.742069      0.306884      1.467214
  H      -4.589594     -0.598411      5.150429
  H      -3.297058     -1.693490      4.580092
  H      -1.945340     -1.709616      2.739359
  H      -0.205491     -2.355008      1.557089
  H     -10.036735      8.821259      6.714116
  H      -9.066908      9.835772      5.608644
  H     -10.823763      9.592272      5.314317
  H      -7.509387      8.472555      6.449367
  H      -5.554122      7.977411      7.411447
  H      -3.113901      5.981858      5.906925
  H      -3.985551      5.295632      7.272036
  H      -6.803691      4.414497      3.671874
  H      -9.875907      6.184842      3.437064
  H     -12.580012      5.721784      5.423804
  H     -12.839988      4.477842      6.689074
  H     -13.486719      6.144824      6.878720
  H      -9.299884      6.483888      8.664954
  H      -6.207859      4.733525      8.930727
  H      -6.516016      2.086572      5.541720
  H      -6.684681      1.008100      6.929072
  H      -8.593361      2.441171      5.882296
  H     -11.401543      4.257141      5.174491
  N      -2.507271      2.859149      3.603709
  N      -2.108629      3.437960      2.413407
  H      -2.711248      3.172470      1.608509
  H      -2.069030      4.481298      2.422102
  H      -1.153517      3.131661      2.139292
97
Coordinates from ORCA-job orca E -6716.280400938074
  N      -2.840841      0.348762      4.592963
  Mo     -3.350530      2.289433      5.121991
  N      -4.699215      1.545000      6.432645
  C      -4.191676      0.852833      7.615694
  C      -2.750986      0.409344      7.410921
  N      -1.974525      1.466097      6.684805
  C      -0.850669      0.855088      5.928451
  C      -1.430393      0.075376      4.712307
  C      -1.528101      2.520113      7.648055
  C      -1.549763      3.861696      6.936850
  N      -2.784487      3.884117      6.202014
  H      -0.880547      0.395053      3.804216
  H      -1.253879     -1.006205      4.836385
  H      -0.186215      1.668453      5.612586
  H      -0.283187      0.191482      6.600663
  H      -1.496724      4.678028      7.675562
  H      -0.668422      3.973435      6.270668
  H      -2.278110      2.547840      8.448053
  H      -0.553985      2.241655      8.078462
  H      -4.806038     -0.043976      7.826091
  H      -4.278736      1.511673      8.497547
  H      -2.707398     -0.502449      6.809607
  H      -2.254700      0.207229      8.373552
  C      -0.050995     -1.534547     -1.993508
  C      -1.372114     -0.833205     -1.844150
  O      -1.881857     -0.256015     -2.798636
  C      -2.095131     -0.823386     -0.514264
  C      -3.321795     -0.155790     -0.494613
  C      -4.108437     -0.070011      0.656164
  O      -5.284617      0.581767      0.596056
  C      -3.627949     -0.649700      1.864919
  C      -4.421379     -0.511904      3.089071
  O      -5.576850     -0.030071      3.051467
  C      -3.784535     -0.735739      4.458806
  C      -2.396916     -1.330304      1.840689
  C      -1.638504     -1.436350      0.682088
  O      -0.450841     -2.119560      0.679662
  C      -9.872862      9.117824      5.672768
  C      -9.623783      7.880321      4.864304
  O     -10.545950      7.413668      4.151807
  C      -8.337264      7.185743      4.935266
  C      -7.310608      7.606578      5.801513
  C      -6.129158      6.896196      5.936586
  O      -5.158149      7.277610      6.816294
  C      -5.928115      5.707073      5.171981
  C      -4.799742      4.827510      5.344162
  O      -4.795060      3.712585      4.693660
  C      -3.612563      5.058262      6.221359
  C      -6.943262      5.306605      4.276012
  C      -8.136712      6.005754      4.154715
  O      -9.092068      5.534376      3.337053
  C     -12.667798      5.500358      6.523425
  C     -11.394221      5.994432      7.164550
  O     -11.375703      7.093759      7.711000
  C     -10.148764      5.150480      7.160571
  C      -9.132178      5.582189      8.019286
  C      -7.918667      4.910084      8.132776
  O      -6.965046      5.418511      8.937822
  C      -7.709739      3.725122      7.366237
  C      -6.409379      3.060116      7.434226
  O      -5.531568      3.463012      8.228681
  C      -6.098802      1.873858      6.519876
  C      -8.731214      3.293140      6.502783
  C      -9.925861      3.991725      6.369073
  O     -10.797822      3.493719      5.442312
  H       0.685968     -1.140233     -1.281203
  H       0.300829     -1.402042     -3.021420
  H      -0.151677     -2.603106     -1.759656
  H      -3.673222      0.296885     -1.421359
  H      -5.694518      0.462290      1.513579
  H      -4.607179     -0.641522      5.185779
  H      -3.323643     -1.732219      4.577345
  H      -2.033221     -1.812534      2.748375
  H      -0.312946     -2.500033      1.565513
  H     -10.008977      8.826742      6.726683
  H      -9.040480      9.829888      5.614972
  H     -10.797378      9.590894      5.327662
  H      -7.460579      8.490511      6.421773
  H      -5.494488      8.016811      7.354957
  H      -3.095880      5.979830      5.872456
  H      -3.949307      5.299948      7.247619
  H      -6.815018      4.390393      3.704063
  H      -9.882634      6.158950      3.486811
  H     -12.622176      5.662306      5.431727
  H     -12.854035      4.436039      6.716499
  H     -13.503462      6.102997      6.894893
  H      -9.303596      6.481817      8.608887
  H      -6.200915      4.761302      8.874746
  H      -6.496033      2.072360      5.515485
  H      -6.675745      1.009635      6.910795
  H      -8.597691      2.412726      5.877588
  H     -11.434145      4.180430      5.178515
  N      -2.528032      2.795538      3.536118
  N      -2.241745      3.385320      2.320020
  H      -2.904289      3.099569      1.574598
  H      -2.236125      4.425495      2.340722
  H      -1.306576      3.103086      1.971745
97
Coordinates from ORCA-job orca E -6716.284372699694
  N      -2.862397      0.291543      4.625655
  Mo     -3.339726      2.265356      5.109464
  N      -4.687516      1.538393      6.440860
  C      -4.171043      0.875237      7.633443
  C      -2.735206      0.416150      7.427517
  N      -1.956114      1.451228      6.675967
  C      -0.849625      0.815344      5.917016
  C      -1.452879      0.008529      4.728712
  C      -1.489845      2.518549      7.612667
  C      -1.521966      3.852513      6.884768
  N      -2.768295      3.868852      6.165292
  H      -0.912877      0.302401      3.805453
  H      -1.278614     -1.070766      4.874863
  H      -0.185426      1.615902      5.568474
  H      -0.272943      0.165428      6.595130
  H      -1.458770      4.674389      7.616926
  H      -0.649738      3.960867      6.207969
  H      -2.224032      2.560475      8.427012
  H      -0.508187      2.248117      8.030793
  H      -4.787407     -0.012219      7.876917
  H      -4.243201      1.555338      8.501242
  H      -2.705213     -0.507875      6.844922
  H      -2.234778      0.228091      8.391229
  C      -0.039742     -1.476830     -1.939958
  C      -1.303391     -0.682231     -1.756312
  O      -1.740931      0.010583     -2.670446
  C      -2.051510     -0.721445     -0.445982
  C      -3.229349      0.031793     -0.394320
  C      -4.033843      0.086957      0.743781
  O      -5.158404      0.831639      0.717141
  C      -3.625237     -0.611576      1.914149
  C      -4.431579     -0.497451      3.132685
  O      -5.560912      0.045543      3.103569
  C      -3.808599     -0.788190      4.493585
  C      -2.445178     -1.374729      1.860171
  C      -1.669680     -1.453974      0.709037
  O      -0.537483     -2.222407      0.681711
  C      -9.853600      9.113671      5.658984
  C      -9.615073      7.867118      4.859720
  O     -10.547678      7.399881      4.161905
  C      -8.330906      7.168815      4.927452
  C      -7.290245      7.597000      5.775053
  C      -6.109047      6.884702      5.906609
  O      -5.122594      7.283640      6.761120
  C      -5.920773      5.681399      5.161565
  C      -4.792662      4.800995      5.328159
  O      -4.798152      3.680378      4.689906
  C      -3.594556      5.043716      6.186534
  C      -6.949547      5.273171      4.284579
  C      -8.139639      5.975875      4.162775
  O      -9.099586      5.497306      3.354358
  C     -12.669880      5.476266      6.511512
  C     -11.393954      5.979775      7.141769
  O     -11.377094      7.083465      7.680617
  C     -10.148734      5.139582      7.137759
  C      -9.128924      5.584908      7.986886
  C      -7.912935      4.919932      8.105314
  O      -6.963867      5.441857      8.907232
  C      -7.699137      3.726874      7.351416
  C      -6.396230      3.065647      7.421732
  O      -5.513469      3.482273      8.202570
  C      -6.085529      1.864910      6.522715
  C      -8.722878      3.281544      6.497454
  C      -9.922434      3.971546      6.360381
  O     -10.798537      3.452402      5.449765
  H       0.709181     -1.202555     -1.184965
  H       0.347132     -1.294472     -2.947561
  H      -0.234263     -2.548357     -1.794463
  H      -3.526464      0.578021     -1.289528
  H      -5.597861      0.669748      1.613149
  H      -4.623394     -0.705326      5.231454
  H      -3.348202     -1.786896      4.580827
  H      -2.137161     -1.944152      2.738135
  H      -0.450998     -2.680912      1.536676
  H      -9.985239      8.833744      6.716233
  H      -9.018361      9.821752      5.589714
  H     -10.778129      9.587997      5.315377
  H      -7.427234      8.493586      6.380477
  H      -5.449095      8.032095      7.293191
  H      -3.087918      5.965589      5.824400
  H      -3.918379      5.295233      7.215375
  H      -6.831950      4.347986      3.724232
  H      -9.883657      6.131061      3.487779
  H     -12.629813      5.632026      5.418544
  H     -12.849752      4.411973      6.711814
  H     -13.505659      6.078359      6.883715
  H      -9.302194      6.490093      8.567768
  H      -6.196780      4.789546      8.856355
  H      -6.484334      2.050119      5.516082
  H      -6.666900      1.008594      6.925218
  H      -8.587237      2.393664      5.882528
  H     -11.444016      4.128015      5.179050
  N      -2.577410      2.709281      3.470099
  N      -2.445054      3.320585      2.230863
  H      -3.178418      3.010411      1.565656
  H      -2.478748      4.358537      2.272151
  H      -1.544410      3.072430      1.782936
97
Coordinates from ORCA-job orca E -6716.290274751305
  N      -2.907853      0.217894      4.645337
  Mo     -3.349486      2.223761      5.083188
  N      -4.681860      1.521212      6.450245
  C      -4.144271      0.889478      7.650061
  C      -2.714462      0.413726      7.431670
  N      -1.940593      1.423221      6.641321
  C      -0.859433      0.757950      5.870350
  C      -1.498806     -0.077217      4.718369
  C      -1.442445      2.507840      7.539901
  C      -1.487698      3.827142      6.785301
  N      -2.753982      3.837166      6.093986
  H      -0.978787      0.188457      3.774585
  H      -1.326745     -1.153996      4.886532
  H      -0.198958      1.542915      5.480087
  H      -0.267358      0.121519      6.548595
  H      -1.403761      4.660802      7.502671
  H      -0.633024      3.922306      6.086278
  H      -2.151628      2.573632      8.375262
  H      -0.449346      2.246679      7.937103
  H      -4.759573      0.013377      7.934686
  H      -4.193571      1.593182      8.501468
  H      -2.704996     -0.525056      6.872226
  H      -2.200604      0.243322      8.392049
  C       0.037402     -1.389689     -1.834895
  C      -1.163325     -0.508605     -1.614909
  O      -1.505247      0.301612     -2.474134
  C      -1.960146     -0.604388     -0.341144
  C      -3.080766      0.234166     -0.256735
  C      -3.921827      0.253141      0.853497
  O      -4.983519      1.093181      0.863880
  C      -3.615315     -0.570513      1.971554
  C      -4.452976     -0.483056      3.173811
  O      -5.546038      0.130757      3.146491
  C      -3.861759     -0.853681      4.527105
  C      -2.495244     -1.415240      1.887980
  C      -1.682844     -1.461602      0.757076
  O      -0.614994     -2.314135      0.703599
  C      -9.822766      9.129097      5.670118
  C      -9.605918      7.867909      4.885714
  O     -10.555150      7.397193      4.214141
  C      -8.323928      7.161948      4.937972
  C      -7.256328      7.595395      5.749911
  C      -6.076423      6.874718      5.864195
  O      -5.060314      7.284726      6.678650
  C      -5.916887      5.654300      5.141217
  C      -4.791128      4.767649      5.294132
  O      -4.817738      3.636723      4.676842
  C      -3.571552      5.020034      6.119506
  C      -6.972518      5.239810      4.299544
  C      -8.158046      5.952123      4.191878
  O      -9.137704      5.466792      3.411137
  C     -12.674761      5.453886      6.500455
  C     -11.393673      5.974370      7.108199
  O     -11.373895      7.091718      7.620293
  C     -10.149741      5.134847      7.111940
  C      -9.120754      5.602566      7.939537
  C      -7.902887      4.943227      8.064253
  O      -6.950320      5.488376      8.847560
  C      -7.691122      3.731504      7.337907
  C      -6.385038      3.074563      7.411761
  O      -5.494417      3.513198      8.171173
  C      -6.079327      1.850137      6.537880
  C      -8.722762      3.263227      6.505730
  C      -9.927188      3.945858      6.363507
  O     -10.813178      3.396729      5.480453
  H       0.777163     -1.250322     -1.034180
  H       0.477490     -1.151755     -2.809058
  H      -0.252689     -2.449812     -1.796683
  H      -3.300296      0.879239     -1.108791
  H      -5.473425      0.878992      1.722320
  H      -4.669583     -0.776449      5.273863
  H      -3.408865     -1.856775      4.586425
  H      -2.263764     -2.076030      2.726134
  H      -0.598706     -2.852713      1.515489
  H      -9.938297      8.866445      6.734393
  H      -8.984451      9.831981      5.574918
  H     -10.750836      9.603629      5.334881
  H      -7.368450      8.507101      6.339626
  H      -5.363492      8.046982      7.205739
  H      -3.071970      5.935239      5.732186
  H      -3.868638      5.288826      7.152650
  H      -6.878409      4.302276      3.753698
  H      -9.911380      6.111772      3.540623
  H     -12.641506      5.585244      5.403212
  H     -12.850537      4.393257      6.727241
  H     -13.508826      6.063384      6.865555
  H      -9.289857      6.522327      8.499778
  H      -6.180766      4.840625      8.807524
  H      -6.487555      2.015311      5.531135
  H      -6.662001      1.006203      6.963813
  H      -8.590433      2.359147      5.911908
  H     -11.468820      4.059305      5.199581
  N      -2.683828      2.594783      3.374999
  N      -2.763756      3.232175      2.129839
  H      -3.580534      2.893401      1.584594
  H      -2.832898      4.266227      2.204531
  H      -1.930803      3.022056      1.552231
97
Coordinates from ORCA-job orca E -6716.272414655858
  N      -2.982852      0.128585      4.628519
  Mo     -3.402235      2.152681      5.029107
  N      -4.701341      1.488811      6.450422
  C      -4.130170      0.889978      7.652571
  C      -2.708539      0.401318      7.407658
  N      -1.950297      1.382513      6.566472
  C      -0.898125      0.684899      5.781670
  C      -1.574905     -0.177595      4.669772
  C      -1.417031      2.489577      7.416547
  C      -1.479636      3.786801      6.625894
  N      -2.768970      3.784133      5.974264
  H      -1.078889      0.062950      3.706832
  H      -1.406723     -1.251736      4.856461
  H      -0.244977      1.453428      5.348499
  H      -0.289762      0.063159      6.458885
  H      -1.370086      4.640059      7.316197
  H      -0.648215      3.858674      5.897221
  H      -2.098408      2.583024      8.271909
  H      -0.412656      2.235098      7.789398
  H      -4.740297      0.025774      7.981024
  H      -4.151889      1.618656      8.483920
  H      -2.721081     -0.553088      6.875213
  H      -2.168906      0.254627      8.357590
  C       0.185039     -1.318740     -1.671271
  C      -0.885848     -0.300365     -1.384659
  O      -1.045832      0.660949     -2.134922
  C      -1.773729     -0.440377     -0.177754
  C      -2.762461      0.543722     -0.028566
  C      -3.662714      0.544514      1.030477
  O      -4.573706      1.552870      1.128363
  C      -3.564684     -0.456796      2.032917
  C      -4.466896     -0.387334      3.193764
  O      -5.480042      0.353945      3.171735
  C      -3.970804     -0.908372      4.532364
  C      -2.574144     -1.440492      1.890329
  C      -1.700724     -1.463606      0.802960
  O      -0.766971     -2.454028      0.684452
  C      -9.811538      9.117059      5.612917
  C      -9.630074      7.836569      4.852845
  O     -10.602534      7.360422      4.220051
  C      -8.352030      7.118263      4.887341
  C      -7.260424      7.565260      5.657816
  C      -6.082282      6.839431      5.759564
  O      -5.041376      7.263460      6.534070
  C      -5.950346      5.599078      5.065962
  C      -4.825589      4.708845      5.211148
  O      -4.878175      3.561709      4.625599
  C      -3.579626      4.973468      5.994308
  C      -7.030492      5.168674      4.265026
  C      -8.214384      5.886507      4.169334
  O      -9.215013      5.384655      3.427325
  C     -12.664682      5.478301      6.620475
  C     -11.362262      6.002435      7.178041
  O     -11.318666      7.131560      7.661032
  C     -10.123852      5.152828      7.169580
  C      -9.070033      5.635288      7.955620
  C      -7.852994      4.971301      8.065064
  O      -6.877490      5.531935      8.808019
  C      -7.668726      3.738688      7.365552
  C      -6.364962      3.073716      7.418541
  O      -5.447260      3.524947      8.137499
  C      -6.093770      1.825714      6.568355
  C      -8.725498      3.255512      6.574691
  C      -9.929096      3.942594      6.446975
  O     -10.840411      3.375834      5.602146
  H       0.881224     -1.403889     -0.825036
  H       0.720368     -1.023392     -2.579813
  H      -0.259105     -2.316717     -1.798328
  H      -2.821195      1.325265     -0.788121
  H      -5.146393      1.299651      1.929349
  H      -4.778525     -0.803661      5.274738
  H      -3.580509     -1.938020      4.564846
  H      -2.498912     -2.232106      2.639180
  H      -0.884943     -3.089042      1.414049
  H      -9.900371      8.878546      6.685455
  H      -8.968835      9.808309      5.478792
  H     -10.743677      9.593833      5.292371
  H      -7.350333      8.493415      6.225390
  H      -5.324507      8.042039      7.048374
  H      -3.086145      5.874205      5.568003
  H      -3.842070      5.270273      7.028768
  H      -6.957390      4.216134      3.742480
  H      -9.982540      6.038924      3.557169
  H     -12.661159      5.581844      5.519553
  H     -12.843071      4.425492      6.879376
  H     -13.483100      6.104174      6.993255
  H      -9.218168      6.570782      8.495500
  H      -6.112973      4.876622      8.765948
  H      -6.529996      1.968045      5.569803
  H      -6.668133      0.996519      7.032619
  H      -8.614680      2.335572      6.001190
  H     -11.498237      4.035737      5.320778
  N      -2.854660      2.445117      3.269327
  N      -3.133579      3.062179      2.037449
  H      -4.017574      2.679754      1.622091
  H      -3.216974      4.094063      2.110936
  H      -2.382765      2.864010      1.353605
97
Coordinates from ORCA-job orca E -6716.286186710744
  N      -2.967450      0.147339      4.630433
  Mo     -3.387466      2.170808      5.037901
  N      -4.693914      1.504629      6.449038
  C      -4.127222      0.902217      7.652480
  C      -2.704739      0.407694      7.411167
  N      -1.941629      1.389972      6.576198
  C      -0.886772      0.697106      5.789777
  C      -1.560115     -0.160123      4.671941
  C      -1.408581      2.491466      7.433351
  C      -1.468342      3.792539      6.649052
  N      -2.756640      3.794092      5.993408
  H      -1.062435      0.083773      3.710733
  H      -1.392354     -1.234997      4.855081
  H      -0.233595      1.468136      5.361012
  H      -0.278919      0.071998      6.464371
  H      -1.360658      4.642130      7.344202
  H      -0.635698      3.868036      5.922510
  H      -2.090273      2.582272      8.288868
  H      -0.404399      2.235596      7.805840
  H      -4.740835      0.039778      7.978686
  H      -4.148587      1.629818      8.484837
  H      -2.718899     -0.545331      6.876093
  H      -2.170019      0.255971      8.363073
  C       0.167026     -1.375906     -1.694194
  C      -0.914393     -0.364006     -1.422642
  O      -1.091039      0.578707     -2.193063
  C      -1.791411     -0.488388     -0.207170
  C      -2.795721      0.483038     -0.074296
  C      -3.688030      0.495272      0.991092
  O      -4.622816      1.484336      1.066351
  C      -3.563670     -0.475828      2.019862
  C      -4.453639     -0.385829      3.189146
  O      -5.471918      0.347765      3.161399
  C      -3.950831     -0.894826      4.530318
  C      -2.561984     -1.449787      1.890935
  C      -1.696591     -1.487081      0.796691
  O      -0.749469     -2.466410      0.694453
  C      -9.788984      9.142941      5.661216
  C      -9.602299      7.873873      4.882828
  O     -10.572378      7.403371      4.242626
  C      -8.323572      7.155675      4.911781
  C      -7.231503      7.592828      5.687276
  C      -6.055180      6.862319      5.784161
  O      -5.010044      7.279405      6.557228
  C      -5.928229      5.624595      5.085420
  C      -4.807557      4.728878      5.229737
  O      -4.859576      3.585328      4.638043
  C      -3.564274      4.986132      6.019631
  C      -7.007340      5.205554      4.277173
  C      -8.186330      5.931495      4.180846
  O      -9.183102      5.445481      3.423269
  C     -12.696790      5.421420      6.584306
  C     -11.401110      5.961139      7.143333
  O     -11.367247      7.097062      7.611847
  C     -10.156389      5.121572      7.146264
  C      -9.108338      5.618953      7.931228
  C      -7.885590      4.967075      8.048057
  O      -6.919801      5.538889      8.795389
  C      -7.685420      3.734684      7.352053
  C      -6.373529      3.085565      7.407281
  O      -5.461733      3.548080      8.126628
  C      -6.088790      1.838951      6.558175
  C      -8.737121      3.234819      6.564762
  C      -9.949803      3.906086      6.435150
  O     -10.858548      3.318140      5.601833
  H       0.870601     -1.432544     -0.851466
  H       0.692075     -1.095522     -2.613471
  H      -0.266187     -2.381951     -1.794983
  H      -2.875048      1.242621     -0.854199
  H      -5.191215      1.234348      1.871257
  H      -4.758479     -0.798783      5.274050
  H      -3.549848     -1.920187      4.563090
  H      -2.467551     -2.220317      2.659559
  H      -0.852092     -3.086296      1.439268
  H      -9.882188      8.888139      6.730009
  H      -8.946998      9.837781      5.540665
  H     -10.720636      9.622762      5.343491
  H      -7.318827      8.517393      6.261488
  H      -5.288028      8.057399      7.075267
  H      -3.066839      5.888228      5.601291
  H      -3.829598      5.275594      7.055435
  H      -6.936600      4.257460      3.746021
  H      -9.943185      6.109029      3.545159
  H     -12.687367      5.513699      5.482230
  H     -12.868860      4.370054      6.853867
  H     -13.521818      6.045062      6.946284
  H      -9.266671      6.555911      8.465831
  H      -6.148108      4.892435      8.757388
  H      -6.517730      1.982199      5.556629
  H      -6.664399      1.007818      7.016843
  H      -8.616715      2.311784      5.997788
  H     -11.531886      3.963312      5.323199
  N      -2.843177      2.485024      3.275116
  N      -3.147816      3.135852      2.062720
  H      -4.032777      2.753478      1.651678
  H      -3.244091      4.163514      2.168548
  H      -2.405356      2.964367      1.363696
97
Coordinates from ORCA-job orca E -6716.289143682478
  N      -2.950359      0.121935      4.673372
  Mo     -3.370315      2.147796      5.061733
  N      -4.684419      1.498108      6.473575
  C      -4.124077      0.909468      7.685596
  C      -2.703084      0.407995      7.453913
  N      -1.933461      1.380053      6.613347
  C      -0.876043      0.678900      5.839038
  C      -1.543971     -0.186341      4.725231
  C      -1.403065      2.487743      7.463948
  C      -1.458803      3.783741      6.670554
  N      -2.742728      3.780723      6.009196
  H      -1.040958      0.048968      3.764953
  H      -1.379027     -1.259652      4.918401
  H      -0.219622      1.445567      5.408007
  H      -0.272970      0.059522      6.522797
  H      -1.354199      4.638332      7.359610
  H      -0.621880      3.853581      5.948128
  H      -2.088454      2.583883      8.315565
  H      -0.401286      2.231943      7.842298
  H      -4.741888      0.053042      8.019686
  H      -4.145881      1.647380      8.508486
  H      -2.716934     -0.549778      6.927806
  H      -2.172100      0.264464      8.408973
  C       0.069019     -1.247799     -1.742494
  C      -1.015249     -0.251419     -1.432013
  O      -1.212836      0.705471     -2.178383
  C      -1.870765     -0.409670     -0.204624
  C      -2.882003      0.547451     -0.035513
  C      -3.755311      0.527488      1.045315
  O      -4.702785      1.500455      1.155080
  C      -3.601097     -0.462655      2.051401
  C      -4.468513     -0.402363      3.238177
  O      -5.489586      0.328699      3.242822
  C      -3.935863     -0.918773      4.565045
  C      -2.592811     -1.423993      1.884654
  C      -1.747795     -1.428113      0.775468
  O      -0.792131     -2.394131      0.634842
  C      -9.766864      9.123991      5.584304
  C      -9.578125      7.848809      4.817320
  O     -10.543468      7.377582      4.170329
  C      -8.302102      7.128718      4.862120
  C      -7.214903      7.575122      5.638750
  C      -6.039756      6.846766      5.750059
  O      -4.999335      7.275050      6.522640
  C      -5.909406      5.601100      5.065967
  C      -4.789862      4.707227      5.225485
  O      -4.839731      3.558945      4.642579
  C      -3.550956      4.971023      6.019297
  C      -6.984149      5.172413      4.256946
  C      -8.162509      5.896763      4.146132
  O      -9.156765      5.402448      3.390682
  C     -12.684081      5.415085      6.555160
  C     -11.390054      5.955851      7.115839
  O     -11.357254      7.092730      7.580570
  C     -10.145514      5.115820      7.127557
  C      -9.101070      5.616605      7.914391
  C      -7.879115      4.964691      8.039089
  O      -6.915993      5.537404      8.788478
  C      -7.677189      3.730256      7.348978
  C      -6.366233      3.081521      7.412316
  O      -5.457118      3.548735      8.131505
  C      -6.078674      1.830619      6.572985
  C      -8.725536      3.227240      6.559604
  C      -9.936980      3.897900      6.422710
  O     -10.842924      3.306367      5.589196
  H       0.787187     -1.315818     -0.913746
  H       0.575348     -0.943911     -2.664383
  H      -0.356939     -2.254860     -1.856185
  H      -2.983827      1.320589     -0.798490
  H      -5.257069      1.222483      1.961206
  H      -4.734071     -0.830863      5.319636
  H      -3.534231     -1.944215      4.581990
  H      -2.476090     -2.208620      2.634801
  H      -0.875560     -3.030242      1.367916
  H      -9.870873      8.877917      6.653424
  H      -8.921104      9.813828      5.467000
  H     -10.693114      9.605414      5.254626
  H      -7.305093      8.506081      6.200713
  H      -5.281466      8.058701      7.029232
  H      -3.051563      5.869716      5.595932
  H      -3.822299      5.269748      7.050733
  H      -6.910515      4.218458      3.737927
  H      -9.917845      6.066676      3.504386
  H     -12.671814      5.501690      5.453179
  H     -12.858193      4.365691      6.828563
  H     -13.509416      6.041236      6.911153
  H      -9.261558      6.555384      8.444157
  H      -6.144914      4.889433      8.755981
  H      -6.503065      1.964748      5.568371
  H      -6.654843      1.001656      7.035306
  H      -8.603065      2.302471      5.997308
  H     -11.515416      3.950123      5.306995
  N      -2.803635      2.450715      3.310270
  N      -3.065515      3.078669      2.082384
  H      -3.897798      2.640915      1.618961
  H      -3.227233      4.099326      2.167833
  H      -2.277510      2.938008      1.428069
97
Coordinates from ORCA-job orca E -6716.292199676622
  N      -2.913057      0.150493      4.688597
  Mo     -3.344177      2.173978      5.083710
  N      -4.671282      1.521188      6.481414
  C      -4.118325      0.934112      7.697138
  C      -2.696426      0.427319      7.473484
  N      -1.918871      1.400962      6.642750
  C      -0.853222      0.706901      5.873967
  C      -1.507380     -0.154950      4.751292
  C      -1.396874      2.504410      7.503905
  C      -1.452511      3.806551      6.720067
  N      -2.731233      3.802989      6.049518
  H      -0.996590      0.084888      3.796465
  H      -1.341954     -1.228464      4.941944
  H      -0.196422      1.478011      5.451879
  H      -0.253448      0.087112      6.560003
  H      -1.356860      4.656412      7.415964
  H      -0.610374      3.885585      6.004672
  H      -2.087173      2.591331      8.352282
  H      -0.396729      2.248112      7.885877
  H      -4.740454      0.080102      8.029347
  H      -4.142134      1.673693      8.518273
  H      -2.707729     -0.528914      6.944705
  H      -2.173241      0.280194      8.432144
  C      -0.019108     -1.363460     -1.828320
  C      -1.063552     -0.332059     -1.498694
  O      -1.243300      0.630856     -2.241205
  C      -1.900982     -0.462361     -0.255649
  C      -2.880102      0.524212     -0.070995
  C      -3.731108      0.532598      1.026738
  O      -4.646260      1.536168      1.154248
  C      -3.585615     -0.457209      2.033789
  C      -4.430662     -0.367942      3.234683
  O      -5.437625      0.383715      3.248812
  C      -3.894635     -0.893284      4.556482
  C      -2.611547     -1.449656      1.850117
  C      -1.789467     -1.481173      0.724787
  O      -0.866133     -2.475185      0.568111
  C      -9.766362      9.123327      5.601503
  C      -9.567965      7.854768      4.826475
  O     -10.523982      7.389515      4.161704
  C      -8.291684      7.136867      4.878610
  C      -7.209761      7.586010      5.660628
  C      -6.032943      6.862060      5.775321
  O      -4.995680      7.296125      6.548546
  C      -5.896602      5.616973      5.091222
  C      -4.775363      4.726265      5.254520
  O      -4.817266      3.581545      4.664044
  C      -3.543671      4.989498      6.059099
  C      -6.966592      5.185520      4.277377
  C      -8.146228      5.906712      4.161849
  O      -9.137069      5.410961      3.402827
  C     -12.701541      5.371502      6.501420
  C     -11.418228      5.917471      7.080751
  O     -11.399868      7.049878      7.556005
  C     -10.167217      5.087038      7.100933
  C      -9.136914      5.589679      7.904583
  C      -7.911297      4.946624      8.038691
  O      -6.962769      5.517854      8.807077
  C      -7.690345      3.721973      7.338603
  C      -6.374667      3.084940      7.411223
  O      -5.477991      3.555339      8.143365
  C      -6.067810      1.842859      6.567216
  C      -8.724517      3.217077      6.532247
  C      -9.940419      3.877332      6.388509
  O     -10.832678      3.283218      5.542339
  H       0.712486     -1.453790     -1.014063
  H       0.478310     -1.077330     -2.760414
  H      -0.479468     -2.355971     -1.931435
  H      -2.974201      1.297205     -0.834712
  H      -5.193882      1.273325      1.972128
  H      -4.695093     -0.818857      5.309985
  H      -3.487498     -1.916391      4.561925
  H      -2.503113     -2.234994      2.600271
  H      -0.954660     -3.106703      1.304372
  H      -9.884272      8.868508      6.666664
  H      -8.919154      9.813462      5.501464
  H     -10.687836      9.607942      5.263953
  H      -7.304588      8.516644      6.221470
  H      -5.282231      8.079085      7.053361
  H      -3.044171      5.892390      5.645023
  H      -3.824236      5.281256      7.089920
  H      -6.888300      4.232076      3.758824
  H      -9.900262      6.072896      3.516177
  H     -12.677337      5.465083      5.400511
  H     -12.871588      4.319499      6.765754
  H     -13.535298      5.989449      6.851475
  H      -9.311926      6.521832      8.440761
  H      -6.185437      4.877183      8.775566
  H      -6.481617      1.978584      5.558459
  H      -6.642600      1.006670      7.018376
  H      -8.587107      2.299201      5.963041
  H     -11.511975      3.920699      5.263434
  N      -2.769595      2.506879      3.344916
  N      -3.039092      3.161433      2.135519
  H      -3.832514      2.682898      1.637549
  H      -3.267428      4.165954      2.246544
  H      -2.232348      3.083666      1.494415
97
Coordinates from ORCA-job orca E -6716.294488596197
  N      -2.907686      0.149630      4.695011
  Mo     -3.337459      2.174957      5.089722
  N      -4.663624      1.526635      6.487057
  C      -4.107451      0.944604      7.705413
  C      -2.686897      0.428867      7.479226
  N      -1.907888      1.398292      6.644532
  C      -0.844489      0.703696      5.871013
  C      -1.502159     -0.158226      4.750229
  C      -1.379100      2.501246      7.502810
  C      -1.436623      3.802142      6.717608
  N      -2.719173      3.799635      6.051389
  H      -0.995557      0.080222      3.792784
  H      -1.337105     -1.231908      4.941206
  H      -0.189991      1.474851      5.445010
  H      -0.241121      0.083486      6.553701
  H      -1.337833      4.653041      7.412049
  H      -0.598424      3.879533      5.997704
  H      -2.063198      2.591326      8.356090
  H      -0.376192      2.245640      7.878487
  H      -4.731682      0.095750      8.046239
  H      -4.124002      1.689508      8.522094
  H      -2.705020     -0.528922      6.952799
  H      -2.163183      0.280747      8.437527
  C      -0.024567     -1.369816     -1.830980
  C      -1.075110     -0.343548     -1.501875
  O      -1.262930      0.615815     -2.247909
  C      -1.908890     -0.474344     -0.257015
  C      -2.897513      0.504732     -0.076135
  C      -3.744868      0.512546      1.023398
  O      -4.675760      1.506249      1.144754
  C      -3.587340     -0.465792      2.039568
  C      -4.427059     -0.368422      3.245019
  O      -5.430399      0.388393      3.260268
  C      -3.887304     -0.897712      4.563489
  C      -2.608161     -1.452815      1.858440
  C      -1.787758     -1.485865      0.730113
  O      -0.857120     -2.473562      0.578505
  C      -9.740722      9.148739      5.636487
  C      -9.543951      7.883708      4.854485
  O     -10.500583      7.421722      4.188917
  C      -8.268430      7.161940      4.901750
  C      -7.179694      7.605958      5.677179
  C      -6.004658      6.876067      5.784251
  O      -4.956821      7.306614      6.545808
  C      -5.879679      5.628555      5.102790
  C      -4.761368      4.732716      5.262314
  O      -4.807744      3.587727      4.673300
  C      -3.526259      4.991504      6.063766
  C      -6.956237      5.202016      4.295047
  C      -8.131604      5.931528      4.183312
  O      -9.126931      5.443831      3.424790
  C     -12.717650      5.333422      6.451678
  C     -11.440590      5.891109      7.034722
  O     -11.429993      7.028866      7.498301
  C     -10.186215      5.066119      7.069617
  C      -9.161642      5.579676      7.874350
  C      -7.933570      4.943506      8.019032
  O      -6.992692      5.523348      8.791044
  C      -7.701185      3.716933      7.325422
  C      -6.380663      3.090197      7.406138
  O      -5.490342      3.571015      8.139569
  C      -6.062818      1.845643      6.568127
  C      -8.729361      3.200197      6.518760
  C      -9.950419      3.850768      6.368455
  O     -10.838680      3.241280      5.528651
  H       0.711540     -1.450359     -1.019161
  H       0.467169     -1.085184     -2.766866
  H      -0.478939     -2.366373     -1.927499
  H      -3.001930      1.270550     -0.846451
  H      -5.226955      1.231829      1.958789
  H      -4.683587     -0.833997      5.322636
  H      -3.471308     -1.916964      4.560632
  H      -2.489434     -2.230642      2.615668
  H      -0.937883     -3.101228      1.319306
  H      -9.859200      8.887842      6.700750
  H      -8.892662      9.839039      5.539847
  H     -10.661889      9.636038      5.301034
  H      -7.266250      8.538291      6.237646
  H      -5.232902      8.093873      7.050209
  H      -3.023194      5.891258      5.647577
  H      -3.801879      5.283658      7.095823
  H      -6.886193      4.247612      3.776202
  H      -9.882351      6.114832      3.534472
  H     -12.684077      5.414392      5.349518
  H     -12.886401      4.283724      6.728113
  H     -13.556605      5.952312      6.788131
  H      -9.343623      6.514928      8.403493
  H      -6.209983      4.889666      8.762481
  H      -6.472621      1.978003      5.557184
  H      -6.636917      1.009442      7.019490
  H      -8.584522      2.278755      5.956085
  H     -11.529708      3.867441      5.251759
  N      -2.786717      2.517659      3.338273
  N      -3.114758      3.198857      2.151504
  H      -3.885959      2.679606      1.651504
  H      -3.405287      4.182630      2.297696
  H      -2.315851      3.183146      1.496973
97
Coordinates from ORCA-job orca E -6716.296596661033
  N      -2.915929      0.144407      4.689651
  Mo     -3.345287      2.171637      5.084501
  N      -4.668431      1.530742      6.486608
  C      -4.106077      0.956777      7.706068
  C      -2.689880      0.429563      7.473901
  N      -1.909450      1.393010      6.634009
  C      -0.849777      0.696388      5.857631
  C      -1.511037     -0.166715      4.741350
  C      -1.373383      2.495701      7.488400
  C      -1.435570      3.796599      6.703690
  N      -2.721919      3.794370      6.044080
  H      -1.006655      0.067518      3.781789
  H      -1.347813     -1.240200      4.935057
  H      -0.197134      1.466708      5.427247
  H      -0.243541      0.077389      6.538818
  H      -1.333603      4.647638      7.397460
  H      -0.601535      3.874388      5.979084
  H      -2.050250      2.586385      8.347289
  H      -0.367629      2.239641      7.856068
  H      -4.733086      0.115457      8.059910
  H      -4.110829      1.709423      8.515740
  H      -2.716562     -0.529557      6.950173
  H      -2.163465      0.280641      8.430579
  C       0.020203     -1.378581     -1.814272
  C      -1.042616     -0.360356     -1.500142
  O      -1.234835      0.591398     -2.254717
  C      -1.884269     -0.490182     -0.260602
  C      -2.887126      0.477450     -0.096983
  C      -3.740309      0.485609      0.997001
  O      -4.689783      1.466031      1.099874
  C      -3.578290     -0.479177      2.025238
  C      -4.426870     -0.379251      3.224813
  O      -5.436650      0.370149      3.229678
  C      -3.893525     -0.904925      4.546019
  C      -2.586468     -1.455967      1.860348
  C      -1.757437     -1.489527      0.738000
  O      -0.813306     -2.466414      0.603338
  C      -9.726418      9.167209      5.646507
  C      -9.534790      7.904565      4.859170
  O     -10.491702      7.451468      4.188136
  C      -8.263468      7.175131      4.907378
  C      -7.171808      7.614614      5.681145
  C      -5.999653      6.879988      5.786327
  O      -4.946992      7.308469      6.542427
  C      -5.881879      5.630648      5.107059
  C      -4.765585      4.731782      5.263483
  O      -4.816044      3.587067      4.674076
  C      -3.526640      4.987927      6.059851
  C      -6.961903      5.207581      4.302000
  C      -8.133264      5.943598      4.189442
  O      -9.130606      5.461624      3.429880
  C     -12.721888      5.333575      6.457541
  C     -11.446117      5.890331      7.044533
  O     -11.436821      7.027069      7.510112
  C     -10.191598      5.065227      7.080463
  C      -9.167829      5.577798      7.886896
  C      -7.939580      4.941717      8.031569
  O      -7.000568      5.518799      8.807860
  C      -7.705337      3.718001      7.333739
  C      -6.384159      3.092492      7.412294
  O      -5.493160      3.573231      8.144860
  C      -6.067095      1.849819      6.571544
  C      -8.732327      3.202680      6.524830
  C      -9.954604      3.851437      6.377077
  O     -10.842531      3.241550      5.537367
  H       0.753188     -1.443327     -0.998253
  H       0.513538     -1.097662     -2.750445
  H      -0.423116     -2.380768     -1.903449
  H      -2.996497      1.233242     -0.876405
  H      -5.241244      1.189127      1.915452
  H      -4.693210     -0.851073      5.302607
  H      -3.468584     -1.920061      4.539961
  H      -2.461757     -2.223575      2.627058
  H      -0.890811     -3.087333      1.350194
  H      -9.849531      8.902466      6.709166
  H      -8.874033      9.852897      5.555826
  H     -10.643533      9.661626      5.310342
  H      -7.252801      8.548379      6.240026
  H      -5.217429      8.099109      7.044612
  H      -3.023157      5.886371      5.641601
  H      -3.797011      5.279976      7.093312
  H      -6.897157      4.252302      3.784091
  H      -9.880672      6.139503      3.535538
  H     -12.683747      5.412222      5.355306
  H     -12.893808      4.284806      6.735812
  H     -13.561209      5.954358      6.789531
  H      -9.350674      6.511829      8.417857
  H      -6.216087      4.887425      8.775157
  H      -6.478726      1.983442      5.561498
  H      -6.639943      1.012948      7.023217
  H      -8.586075      2.283264      5.959214
  H     -11.540173      3.864181      5.269297
  N      -2.817118      2.524263      3.328479
  N      -3.191448      3.229148      2.168166
  H      -3.929427      2.671258      1.652005
  H      -3.548582      4.184574      2.348063
  H      -2.396694      3.281470      1.511124
97
Coordinates from ORCA-job orca E -6716.298236470157
  N      -2.918680      0.144300      4.687906
  Mo     -3.347774      2.172512      5.084188
  N      -4.668246      1.536337      6.488481
  C      -4.101012      0.968930      7.709423
  C      -2.688563      0.432038      7.472397
  N      -1.906315      1.390896      6.628835
  C      -0.849656      0.692634      5.849737
  C      -1.514417     -0.171100      4.737067
  C      -1.363214      2.492986      7.480157
  C      -1.428019      3.793256      6.695162
  N      -2.717886      3.792176      6.041192
  H      -1.011317      0.057995      3.775608
  H      -1.354258     -1.244567      4.934001
  H      -0.198412      1.462220      5.415723
  H      -0.241101      0.074064      6.529271
  H      -1.322573      4.644930      7.387688
  H      -0.597840      3.869914      5.966076
  H      -2.033621      2.585369      8.343919
  H      -0.355081      2.236142      7.840884
  H      -4.730377      0.134174      8.074012
  H      -4.095903      1.728091      8.512952
  H      -2.723106     -0.527706      6.949961
  H      -2.160340      0.281130      8.427803
  C       0.041600     -1.390695     -1.810406
  C      -1.029787     -0.378835     -1.504168
  O      -1.227387      0.567492     -2.264318
  C      -1.873287     -0.507804     -0.265741
  C      -2.885411      0.451991     -0.111074
  C      -3.738822      0.460407      0.981920
  O      -4.700528      1.431990      1.077242
  C      -3.570952     -0.494273      2.018148
  C      -4.424116     -0.389348      3.214384
  O      -5.438006      0.354859      3.209116
  C      -3.895554     -0.906632      4.539566
  C      -2.570912     -1.463806      1.862148
  C      -1.739459     -1.498237      0.740928
  O      -0.786528     -2.467598      0.615152
  C      -9.711486      9.185010      5.672063
  C      -9.522161      7.925859      4.878288
  O     -10.478886      7.478628      4.203328
  C      -8.252691      7.192185      4.924173
  C      -7.157501      7.627341      5.695347
  C      -5.986889      6.889058      5.795601
  O      -4.929099      7.314097      6.546763
  C      -5.875690      5.639405      5.115803
  C      -4.761445      4.737262      5.268068
  O      -4.816249      3.592982      4.677713
  C      -3.518730      4.989024      6.060244
  C      -6.959579      5.220147      4.313828
  C      -8.128282      5.961198      4.204176
  O      -9.128999      5.484270      3.445820
  C     -12.731771      5.319427      6.439900
  C     -11.458138      5.880829      7.027653
  O     -11.451746      7.019626      7.488196
  C     -10.202236      5.057608      7.070050
  C      -9.180482      5.575440      7.875807
  C      -7.951176      4.942204      8.024818
  O      -7.014763      5.523142      8.801574
  C      -7.712667      3.717431      7.330300
  C      -6.389253      3.096863      7.411448
  O      -5.500652      3.582588      8.143732
  C      -6.067928      1.853351      6.573261
  C      -8.737346      3.196719      6.521905
  C      -9.961929      3.841071      6.372008
  O     -10.847954      3.224359      5.535304
  H       0.775084     -1.442704     -0.993713
  H       0.532929     -1.112724     -2.748631
  H      -0.393335     -2.397368     -1.892162
  H      -3.000141      1.201045     -0.896363
  H      -5.249258      1.151333      1.895673
  H      -4.696925     -0.856191      5.294639
  H      -3.464623     -1.919098      4.536126
  H      -2.439835     -2.224201      2.635160
  H      -0.859057     -3.083511      1.366751
  H      -9.835638      8.915151      6.733457
  H      -8.857588      9.869557      5.585402
  H     -10.627352      9.683140      5.337637
  H      -7.233718      8.561104      6.255241
  H      -5.193912      8.106849      7.048791
  H      -3.013125      5.885327      5.640212
  H      -3.783775      5.280839      7.095129
  H      -6.899969      4.264667      3.795371
  H      -9.875093      6.166640      3.552038
  H     -12.688877      5.389057      5.337039
  H     -12.905482      4.273019      6.726816
  H     -13.572467      5.942895      6.763517
  H      -9.365726      6.511419      8.402748
  H      -6.227414      4.895434      8.768301
  H      -6.479035      1.984902      5.562736
  H      -6.639086      1.016009      7.025990
  H      -8.588153      2.275838      5.959130
  H     -11.553091      3.840665      5.271829
  N      -2.842466      2.533651      3.321081
  N      -3.262451      3.259754      2.186510
  H      -3.961843      2.667934      1.649057
  H      -3.684922      4.181050      2.399645
  H      -2.473086      3.381108      1.532550
97
Coordinates from ORCA-job orca E -6716.299692890981
  N      -2.925813      0.151233      4.680063
  Mo     -3.356015      2.178676      5.080736
  N      -4.672755      1.542777      6.486176
  C      -4.100852      0.982033      7.708238
  C      -2.692356      0.438426      7.466323
  N      -1.908721      1.394338      6.620669
  C      -0.854760      0.694546      5.840178
  C      -1.522383     -0.169717      4.730872
  C      -1.359618      2.495584      7.469741
  C      -1.427311      3.795871      6.685528
  N      -2.719863      3.795690      6.036802
  H      -1.018116      0.052942      3.768623
  H      -1.367220     -1.243199      4.931994
  H      -0.204364      1.463305      5.403394
  H      -0.244707      0.076540      6.518817
  H      -1.319096      4.647769      7.377276
  H      -0.600488      3.872236      5.952607
  H      -2.024057      2.588251      8.337981
  H      -0.349394      2.237620      7.823714
  H      -4.731652      0.152952      8.082691
  H      -4.087295      1.747318      8.505717
  H      -2.733345     -0.520966      6.943582
  H      -2.162235      0.284893      8.420251
  C       0.083279     -1.431984     -1.799519
  C      -0.991005     -0.418423     -1.509881
  O      -1.183889      0.521122     -2.279364
  C      -1.844296     -0.537826     -0.276901
  C      -2.860000      0.420607     -0.139556
  C      -3.720684      0.437018      0.947102
  O      -4.689693      1.404423      1.023684
  C      -3.558433     -0.506499      1.994726
  C      -4.419668     -0.390857      3.184328
  O      -5.434466      0.352394      3.165325
  C      -3.903282     -0.898492      4.516989
  C      -2.555282     -1.475263      1.855156
  C      -1.715635     -1.517970      0.740297
  O      -0.759367     -2.485907      0.630534
  C      -9.704247      9.202259      5.699166
  C      -9.516853      7.948798      4.895900
  O     -10.473971      7.507824      4.217513
  C      -8.249177      7.211542      4.938468
  C      -7.152327      7.641450      5.710109
  C      -5.983348      6.900196      5.806272
  O      -4.922768      7.320932      6.555906
  C      -5.876788      5.651660      5.123712
  C      -4.764342      4.746961      5.271820
  O      -4.822542      3.603907      4.678516
  C      -3.518129      4.994438      6.059829
  C      -6.962555      5.237376      4.321499
  C      -8.128548      5.983144      4.213493
  O      -9.130001      5.513629      3.451533
  C     -12.742535      5.310600      6.448573
  C     -11.469915      5.872853      7.037888
  O     -11.464931      7.011447      7.498442
  C     -10.212754      5.051017      7.080216
  C      -9.191273      5.570162      7.885366
  C      -7.960844      4.938611      8.033295
  O      -7.025608      5.518921      8.811889
  C      -7.720231      3.715994      7.335859
  C      -6.395035      3.099034      7.413527
  O      -5.506099      3.586274      8.144384
  C      -6.072828      1.857612      6.573015
  C      -8.744668      3.193886      6.528140
  C      -9.971376      3.834938      6.381729
  O     -10.857642      3.215526      5.547434
  H       0.812511     -1.473771     -0.978455
  H       0.579255     -1.163155     -2.737958
  H      -0.349555     -2.440170     -1.872804
  H      -2.970926      1.161189     -0.933264
  H      -5.246599      1.123790      1.839061
  H      -4.711413     -0.849358      5.264835
  H      -3.469011     -1.909503      4.518640
  H      -2.427056     -2.227645      2.636409
  H      -0.835375     -3.094544      1.387685
  H      -9.827977      8.924965      6.758623
  H      -8.849590      9.886386      5.617314
  H     -10.619515      9.704119      5.368706
  H      -7.225567      8.573584      6.273023
  H      -5.183885      8.114530      7.058520
  H      -3.011272      5.889522      5.638900
  H      -3.778205      5.284815      7.096314
  H      -6.906161      4.283263      3.800226
  H      -9.871470      6.201728      3.555739
  H     -12.696847      5.376282      5.345571
  H     -12.918342      4.265511      6.739262
  H     -13.583592      5.935725      6.767970
  H      -9.377607      6.505494      8.413016
  H      -6.236308      4.893677      8.775017
  H      -6.484863      1.990498      5.563071
  H      -6.641801      1.018366      7.024851
  H      -8.594293      2.274089      5.963987
  H     -11.570722      3.826681      5.293641
  N      -2.868454      2.546165      3.313056
  N      -3.317650      3.284857      2.197074
  H      -3.975732      2.666327      1.633171
  H      -3.798670      4.171046      2.433285
  H      -2.529150      3.469029      1.557349
97
Coordinates from ORCA-job orca E -6716.301140241553
  N      -2.927206      0.156753      4.678803
  Mo     -3.359736      2.183732      5.081924
  N      -4.672654      1.547047      6.487805
  C      -4.095368      0.994014      7.711633
  C      -2.690582      0.443919      7.464817
  N      -1.905576      1.397440      6.617137
  C      -0.853951      0.696542      5.834572
  C      -1.524719     -0.170103      4.730292
  C      -1.350521      2.498492      7.463507
  C      -1.421661      3.798223      6.679278
  N      -2.717139      3.798395      6.035638
  H      -1.019579      0.043688      3.766433
  H      -1.374967     -1.243360      4.937856
  H      -0.205682      1.464905      5.393636
  H      -0.240867      0.080184      6.512078
  H      -1.310925      4.650914      7.369761
  H      -0.598345      3.874107      5.942328
  H      -2.008413      2.591728      8.336716
  H      -0.337795      2.240095      7.810229
  H      -4.727127      0.170865      8.096952
  H      -4.073336      1.766146      8.502269
  H      -2.738098     -0.514834      6.941067
  H      -2.158584      0.287159      8.417291
  C       0.104724     -1.462955     -1.802228
  C      -0.975084     -0.452214     -1.522682
  O      -1.172353      0.478982     -2.301134
  C      -1.829599     -0.563615     -0.289019
  C      -2.851981      0.389559     -0.164285
  C      -3.713041      0.412518      0.921611
  O      -4.691932      1.372301      0.985612
  C      -3.546949     -0.517815      1.980547
  C      -4.413442     -0.395483      3.165835
  O      -5.432780      0.341476      3.134857
  C      -3.904857     -0.892284      4.504480
  C      -2.537205     -1.481423      1.853583
  C      -1.695557     -1.530879      0.740051
  O      -0.732695     -2.493745      0.642415
  C      -9.694040      9.221804      5.731101
  C      -9.510887      7.969288      4.925100
  O     -10.466732      7.536581      4.239765
  C      -8.245708      7.226748      4.966105
  C      -7.144281      7.654056      5.732617
  C      -5.976023      6.910363      5.822079
  O      -4.909353      7.329001      6.564478
  C      -5.875905      5.661560      5.138907
  C      -4.763855      4.755488      5.280513
  O      -4.825356      3.613313      4.684342
  C      -3.513092      4.999365      6.062510
  C      -6.967224      5.248766      4.343155
  C      -8.132131      5.997610      4.241081
  O      -9.139707      5.529772      3.486171
  C     -12.748850      5.301749      6.424402
  C     -11.479741      5.865770      7.019988
  O     -11.479214      7.003340      7.482879
  C     -10.221125      5.045407      7.067843
  C      -9.203119      5.566527      7.876133
  C      -7.972281      4.936449      8.028720
  O      -7.040429      5.517605      8.810927
  C      -7.727412      3.714382      7.331744
  C      -6.401060      3.100406      7.413715
  O      -5.514937      3.591564      8.145556
  C      -6.074127      1.859149      6.574403
  C      -8.748003      3.190455      6.520288
  C      -9.975870      3.829041      6.370668
  O     -10.858597      3.206878      5.534660
  H       0.836048     -1.489956     -0.982115
  H       0.597369     -1.202273     -2.744912
  H      -0.321900     -2.474860     -1.862442
  H      -2.966592      1.120174     -0.966859
  H      -5.247372      1.091920      1.804462
  H      -4.717411     -0.845267      5.247718
  H      -3.465534     -1.901190      4.510334
  H      -2.404717     -2.224414      2.643423
  H      -0.805103     -3.093873      1.406858
  H      -9.819834      8.942962      6.790078
  H      -8.836385      9.902846      5.651794
  H     -10.606861      9.728301      5.400470
  H      -7.212251      8.586948      6.295400
  H      -5.164644      8.124996      7.066581
  H      -3.005561      5.893015      5.639406
  H      -3.766892      5.288870      7.100778
  H      -6.916488      4.293508      3.822975
  H      -9.879514      6.219289      3.596622
  H     -12.696033      5.363036      5.321252
  H     -12.927502      4.257823      6.718886
  H     -13.591941      5.928197      6.736159
  H      -9.392304      6.502314      8.402337
  H      -6.248664      4.895396      8.772765
  H      -6.485369      1.991331      5.563952
  H      -6.641137      1.018325      7.025600
  H      -8.594244      2.270769      5.956387
  H     -11.578981      3.812674      5.287766
  N      -2.894497      2.555676      3.308358
  N      -3.380078      3.307443      2.214137
  H      -3.994541      2.666391      1.622135
  H      -3.920655      4.151290      2.477548
  H      -2.597791      3.561373      1.590859
97
Coordinates from ORCA-job orca E -6716.302316116000
  N      -2.926431      0.161260      4.679481
  Mo     -3.363556      2.186413      5.084438
  N      -4.675583      1.551074      6.488615
  C      -4.096233      1.004193      7.714541
  C      -2.694411      0.447700      7.466033
  N      -1.906668      1.398940      6.618597
  C      -0.855034      0.697722      5.836936
  C      -1.525257     -0.171033      4.735506
  C      -1.349088      2.499322      7.464386
  C      -1.421077      3.798817      6.680177
  N      -2.717127      3.799344      6.037402
  H      -1.016611      0.034579      3.771797
  H      -1.381139     -1.243927      4.949457
  H      -0.207963      1.466002      5.394110
  H      -0.240792      0.083122      6.514900
  H      -1.310080      4.652109      7.369750
  H      -0.598776      3.874250      5.942125
  H      -2.003836      2.592641      8.339870
  H      -0.335366      2.240276      7.807551
  H      -4.729990      0.186566      8.107758
  H      -4.068088      1.782090      8.499148
  H      -2.746671     -0.510240      6.941194
  H      -2.162757      0.287972      8.418193
  C       0.118526     -1.491325     -1.809214
  C      -0.961461     -0.478909     -1.537184
  O      -1.158350      0.447287     -2.321361
  C      -1.817082     -0.582704     -0.303303
  C      -2.841427      0.369145     -0.186455
  C      -3.702186      0.397941      0.899155
  O      -4.684441      1.355670      0.956302
  C      -3.535563     -0.524700      1.964771
  C      -4.405370     -0.397378      3.146656
  O      -5.427068      0.336325      3.107294
  C      -3.903950     -0.886244      4.489928
  C      -2.523249     -1.486645      1.845734
  C      -1.680964     -1.541656      0.733040
  O      -0.715492     -2.502540      0.642422
  C      -9.682526      9.237294      5.745581
  C      -9.499522      7.990043      4.931369
  O     -10.455242      7.561637      4.243290
  C      -8.236262      7.244129      4.971814
  C      -7.134566      7.666306      5.740685
  C      -5.968560      6.919158      5.829012
  O      -4.900260      7.333691      6.571387
  C      -5.872477      5.670715      5.144589
  C      -4.762861      4.762025      5.285023
  O      -4.826608      3.620449      4.686803
  C      -3.510509      5.002150      6.065359
  C      -6.964171      5.262942      4.346559
  C      -8.125445      6.017286      4.242754
  O      -9.132041      5.557688      3.481598
  C     -12.761897      5.284660      6.428803
  C     -11.492954      5.853116      7.020667
  O     -11.492935      6.993621      7.475805
  C     -10.232739      5.034939      7.071061
  C      -9.214227      5.562600      7.874275
  C      -7.981453      4.936276      8.027187
  O      -7.049995      5.522364      8.805987
  C      -7.734359      3.712940      7.333418
  C      -6.405649      3.104050      7.413086
  O      -5.519477      3.599208      8.142120
  C      -6.077356      1.862651      6.574851
  C      -8.755586      3.182246      6.527269
  C      -9.986500      3.815376      6.379813
  O     -10.869854      3.185183      5.550709
  H       0.851101     -1.509930     -0.990029
  H       0.609623     -1.238539     -2.754797
  H      -0.307110     -2.504087     -1.859628
  H      -2.956629      1.093798     -0.994134
  H      -5.240028      1.075606      1.776897
  H      -4.721583     -0.841759      5.227711
  H      -3.461188     -1.893655      4.498198
  H      -2.389180     -2.223810      2.640619
  H      -0.786022     -3.096816      1.411527
  H      -9.807779      8.952054      6.802825
  H      -8.824965      9.918792      5.670547
  H     -10.595222      9.746062      5.418228
  H      -7.200302      8.597929      6.305637
  H      -5.152173      8.131431      7.072349
  H      -3.000641      5.894089      5.641726
  H      -3.761586      5.291015      7.104381
  H      -6.916147      4.308693      3.824444
  H      -9.866070      6.254555      3.586483
  H     -12.707530      5.334029      5.325181
  H     -12.942956      4.244458      6.734861
  H     -13.604653      5.915299      6.732754
  H      -9.404457      6.500474      8.396222
  H      -6.255210      4.904038      8.765281
  H      -6.487926      1.994585      5.564139
  H      -6.643468      1.021242      7.025884
  H      -8.600770      2.260729      5.966854
  H     -11.599520      3.782976      5.312159
  N      -2.911642      2.565433      3.307419
  N      -3.419130      3.328585      2.230694
  H      -3.993514      2.675491      1.609735
  H      -4.007540      4.132730      2.515135
  H      -2.641154      3.642247      1.630298
97
Coordinates from ORCA-job orca E -6716.303673997621
  N      -2.921683      0.167052      4.686606
  Mo     -3.364712      2.190894      5.091281
  N      -4.674026      1.553367      6.493934
  C      -4.090467      1.017026      7.723008
  C      -2.691894      0.455522      7.472647
  N      -1.902006      1.404275      6.623976
  C      -0.851099      0.702006      5.842841
  C      -1.522090     -0.172161      4.747875
  C      -1.340774      2.505553      7.466779
  C      -1.415959      3.803767      6.681309
  N      -2.713429      3.803192      6.040989
  H      -1.009527      0.020278      3.783457
  H      -1.385317     -1.244128      4.972483
  H      -0.206968      1.470071      5.395171
  H      -0.233449      0.091480      6.521427
  H      -1.304599      4.658616      7.368895
  H      -0.595635      3.878742      5.941039
  H      -1.990153      2.599337      8.346192
  H      -0.324976      2.246948      7.804173
  H      -4.724747      0.205655      8.127685
  H      -4.055940      1.803224      8.498992
  H      -2.748941     -0.501768      6.947010
  H      -2.159969      0.293501      8.424357
  C       0.122174     -1.521303     -1.825417
  C      -0.958667     -0.508413     -1.558787
  O      -1.159532      0.410735     -2.349952
  C      -1.812056     -0.603219     -0.321765
  C      -2.840941      0.344660     -0.213925
  C      -3.699481      0.380589      0.873031
  O      -4.689787      1.331480      0.919811
  C      -3.526385     -0.529562      1.948778
  C      -4.395183     -0.395640      3.130159
  O      -5.418413      0.336031      3.085520
  C      -3.898922     -0.878032      4.476613
  C      -2.509396     -1.487788      1.838452
  C      -1.668947     -1.550098      0.724745
  O      -0.698292     -2.506663      0.642499
  C      -9.669333      9.256828      5.765438
  C      -9.489828      8.010628      4.948682
  O     -10.444125      7.589987      4.253944
  C      -8.229861      7.258859      4.990510
  C      -7.125378      7.678806      5.756543
  C      -5.960901      6.928999      5.841985
  O      -4.888831      7.341848      6.579947
  C      -5.870033      5.679414      5.158696
  C      -4.761178      4.769830      5.295239
  O      -4.827628      3.628303      4.695084
  C      -3.505097      5.007574      6.070116
  C      -6.965570      5.272679      4.364982
  C      -8.124879      6.030616      4.262826
  O      -9.135348      5.573050      3.505621
  C     -12.765243      5.273071      6.399128
  C     -11.500754      5.841883      7.000312
  O     -11.505216      6.981120      7.457985
  C     -10.239808      5.024369      7.058390
  C      -9.225853      5.553659      7.866175
  C      -7.993185      4.928385      8.025622
  O      -7.066467      5.514058      8.810406
  C      -7.741107      3.706163      7.332001
  C      -6.411009      3.101223      7.415831
  O      -5.527879      3.600926      8.145513
  C      -6.077118      1.860797      6.578518
  C      -8.757706      3.173653      6.521252
  C      -9.989451      3.804306      6.369319
  O     -10.868282      3.171444      5.537645
  H       0.859876     -1.527820     -1.010531
  H       0.606978     -1.278085     -2.776829
  H      -0.300610     -2.535924     -1.861148
  H      -2.960915      1.059638     -1.029489
  H      -5.246181      1.049825      1.741488
  H      -4.721338     -0.839323      5.209500
  H      -3.451357     -1.883446      4.484479
  H      -2.369454     -2.215665      2.640982
  H      -0.763668     -3.092428      1.418632
  H      -9.796103      8.970568      6.822208
  H      -8.809275      9.935585      5.692680
  H     -10.579796      9.769659      5.438022
  H      -7.187007      8.611474      6.320379
  H      -5.136171      8.142830      7.078141
  H      -2.994488      5.897672      5.643642
  H      -3.750758      5.296786      7.110272
  H      -6.922310      4.316811      3.845247
  H      -9.866661      6.273362      3.611804
  H     -12.700784      5.316429      5.295744
  H     -12.951810      4.234933      6.709766
  H     -13.609762      5.906549      6.692236
  H      -9.419447      6.491864      8.386412
  H      -6.270101      4.897513      8.770972
  H      -6.486052      1.992120      5.567023
  H      -6.640892      1.017027      7.027901
  H      -8.598923      2.252510      5.961176
  H     -11.606202      3.762593      5.307497
  N      -2.933342      2.570456      3.309259
  N      -3.474195      3.344709      2.256220
  H      -4.009335      2.682772      1.607842
  H      -4.112724      4.099191      2.569868
  H      -2.709954      3.728058      1.679224
97
Coordinates from ORCA-job orca E -6716.304902989703
  N      -2.913079      0.172867      4.702644
  Mo     -3.364441      2.192739      5.105987
  N      -4.672833      1.552778      6.503205
  C      -4.088675      1.026720      7.737268
  C      -2.692192      0.462044      7.488858
  N      -1.898758      1.408826      6.640808
  C      -0.846150      0.705663      5.863195
  C      -1.515310     -0.174208      4.773247
  C      -1.336249      2.511501      7.481443
  C      -1.411388      3.807174      6.692534
  N      -2.708201      3.805123      6.050743
  H      -0.996016      0.003942      3.809668
  H      -1.387809     -1.245072      5.009879
  H      -0.204235      1.473628      5.412052
  H      -0.226553      0.099455      6.543873
  H      -1.301407      4.664859      7.376723
  H      -0.590950      3.879650      5.952134
  H      -1.982959      2.607180      8.362582
  H      -0.319489      2.253374      7.816317
  H      -4.723955      0.220979      8.150866
  H      -4.051190      1.821001      8.504685
  H      -2.752042     -0.494499      6.962003
  H      -2.162289      0.298033      8.441386
  C       0.104711     -1.543502     -1.858100
  C      -0.976588     -0.531053     -1.592036
  O      -1.186869      0.380009     -2.389700
  C      -1.820504     -0.616439     -0.346803
  C      -2.853816      0.326671     -0.242338
  C      -3.703249      0.370573      0.851433
  O      -4.696407      1.319026      0.896845
  C      -3.518340     -0.528296      1.935185
  C      -4.384042     -0.393217      3.117698
  O      -5.414798      0.327827      3.069610
  C      -3.889753     -0.868486      4.466516
  C      -2.495101     -1.480619      1.828923
  C      -1.662318     -1.549453      0.709940
  O      -0.685211     -2.499919      0.630841
  C      -9.652635      9.276152      5.776905
  C      -9.473949      8.031816      4.956958
  O     -10.426644      7.615567      4.257479
  C      -8.216490      7.275673      5.001155
  C      -7.110786      7.692821      5.766878
  C      -5.948369      6.939746      5.851758
  O      -4.873684      7.350068      6.587461
  C      -5.862232      5.688738      5.170214
  C      -4.755336      4.777483      5.306253
  O      -4.823650      3.635425      4.705102
  C      -3.496956      5.012194      6.078133
  C      -6.959664      5.284161      4.377575
  C      -8.115818      6.047038      4.273757
  O      -9.127677      5.594381      3.515513
  C     -12.774586      5.249584      6.373518
  C     -11.512920      5.823692      6.975870
  O     -11.520245      6.965905      7.425542
  C     -10.250592      5.008108      7.043379
  C      -9.238777      5.545696      7.848196
  C      -8.004900      4.924092      8.013756
  O      -7.080388      5.516625      8.796003
  C      -7.748891      3.698615      7.327496
  C      -6.416733      3.099182      7.415541
  O      -5.536895      3.604687      8.145330
  C      -6.077513      1.857219      6.582927
  C      -8.763380      3.157507      6.519817
  C      -9.997570      3.782784      6.364386
  O     -10.874414      3.139976      5.538460
  H       0.852268     -1.535703     -1.052134
  H       0.577291     -1.310740     -2.818290
  H      -0.314002     -2.560317     -1.875218
  H      -2.982733      1.032508     -1.064417
  H      -5.242669      1.043739      1.729061
  H      -4.717363     -0.838347      5.194196
  H      -3.436755     -1.871644      4.471452
  H      -2.344670     -2.199269      2.637860
  H      -0.739245     -3.075983      1.415103
  H      -9.778578      8.988091      6.833303
  H      -8.792268      9.954749      5.705348
  H     -10.562794      9.790388      5.450718
  H      -7.169413      8.626076      6.330153
  H      -5.116475      8.155043      7.081502
  H      -2.983113      5.898906      5.648735
  H      -3.738791      5.302764      7.118682
  H      -6.920332      4.327184      3.859494
  H      -9.853867      6.301235      3.618008
  H     -12.702651      5.276495      5.270050
  H     -12.966776      4.216848      6.699226
  H     -13.619714      5.888927      6.651859
  H      -9.434624      6.487802      8.360535
  H      -6.280364      4.904658      8.755926
  H      -6.482730      1.986406      5.569698
  H      -6.640066      1.012370      7.031430
  H      -8.602104      2.232774      5.966333
  H     -11.623602      3.720546      5.317652
  N      -2.944234      2.571703      3.317640
  N      -3.502178      3.351747      2.277248
  H      -4.001554      2.687312      1.602468
  H      -4.180306      4.063638      2.609804
  H      -2.747458      3.794231      1.731320
97
Coordinates from ORCA-job orca E -6716.306171864659
  N      -2.906252      0.162031      4.720346
  Mo     -3.367499      2.180882      5.112881
  N      -4.676280      1.550004      6.509870
  C      -4.089015      1.038070      7.748764
  C      -2.696424      0.462873      7.502213
  N      -1.898070      1.402835      6.651727
  C      -0.844520      0.696858      5.878862
  C      -1.511873     -0.194491      4.800662
  C      -1.333910      2.508493      7.487274
  C      -1.410176      3.800672      6.692831
  N      -2.706606      3.796037      6.049340
  H      -0.985603     -0.038326      3.836882
  H      -1.394972     -1.262644      5.056327
  H      -0.207016      1.463672      5.419407
  H      -0.220507      0.099500      6.563320
  H      -1.302028      4.661978      7.372654
  H      -0.589341      3.870579      5.952782
  H      -1.977080      2.607071      8.370647
  H      -0.315987      2.251349      7.819243
  H      -4.727157      0.242773      8.177436
  H      -4.043272      1.844104      8.503213
  H      -2.762059     -0.494277      6.977247
  H      -2.168371      0.298456      8.455767
  C       0.108493     -1.523560     -1.878991
  C      -0.980913     -0.520703     -1.610893
  O      -1.202515      0.387070     -2.408743
  C      -1.820269     -0.611342     -0.361946
  C      -2.866986      0.316882     -0.260571
  C      -3.713651      0.353872      0.835536
  O      -4.721859      1.286416      0.878958
  C      -3.511911     -0.535955      1.923731
  C      -4.375405     -0.407799      3.106758
  O      -5.409466      0.309009      3.059693
  C      -3.880687     -0.875531      4.456460
  C      -2.474131     -1.473260      1.820873
  C      -1.644099     -1.535479      0.699835
  O      -0.651910     -2.470452      0.623169
  C      -9.628963      9.293802      5.765040
  C      -9.456683      8.047298      4.946851
  O     -10.409527      7.638120      4.243400
  C      -8.204897      7.282419      4.996403
  C      -7.096376      7.697718      5.759141
  C      -5.937757      6.939610      5.845948
  O      -4.859121      7.349409      6.576292
  C      -5.859071      5.684145      5.171316
  C      -4.754800      4.771096      5.307642
  O      -4.826131      3.627007      4.707451
  C      -3.493215      5.004803      6.073801
  C      -6.960355      5.280233      4.383072
  C      -8.112039      6.049374      4.275383
  O      -9.127125      5.599222      3.520071
  C     -12.776770      5.245260      6.362165
  C     -11.517261      5.819696      6.968827
  O     -11.526400      6.962117      7.417033
  C     -10.254702      5.004129      7.041939
  C      -9.243825      5.546572      7.844418
  C      -8.009345      4.926857      8.013689
  O      -7.087254      5.522104      8.796330
  C      -7.751271      3.699832      7.331042
  C      -6.418030      3.102915      7.418848
  O      -5.536451      3.613469      8.142973
  C      -6.080294      1.858137      6.590104
  C      -8.765179      3.153589      6.526146
  C     -10.000985      3.775307      6.369641
  O     -10.876824      3.125899      5.548267
  H       0.862428     -1.501755     -1.079265
  H       0.570925     -1.291907     -2.844374
  H      -0.298902     -2.544962     -1.885556
  H      -3.008263      1.015850     -1.086330
  H      -5.265728      0.999173      1.709937
  H      -4.712812     -0.856099      5.179771
  H      -3.420620     -1.875624      4.457229
  H      -2.309457     -2.184276      2.633699
  H      -0.693534     -3.041713      1.411686
  H      -9.753067      9.009550      6.822483
  H      -8.765979      9.968734      5.690525
  H     -10.537370      9.811435      5.439412
  H      -7.149261      8.634428      6.317102
  H      -5.095700      8.161091      7.062315
  H      -2.977771      5.888053      5.639401
  H      -3.729767      5.298843      7.114531
  H      -6.927525      4.319652      3.871336
  H      -9.847456      6.313692      3.616970
  H     -12.696567      5.258906      5.259099
  H     -12.977262      4.217575      6.699266
  H     -13.621219      5.891191      6.626921
  H      -9.440727      6.491082      8.351821
  H      -6.285239      4.912436      8.756599
  H      -6.485402      1.985473      5.576583
  H      -6.643410      1.014870      7.040746
  H      -8.602723      2.226787      5.976551
  H     -11.637855      3.696023      5.340965
  N      -2.968600      2.558740      3.318658
  N      -3.560014      3.356489      2.310467
  H      -4.036678      2.702803      1.610418
  H      -4.269376      4.018379      2.682646
  H      -2.827107      3.863222      1.791813
97
Coordinates from ORCA-job orca E -6716.307275178926
  N      -2.896460      0.161391      4.743747
  Mo     -3.368383      2.176364      5.128466
  N      -4.676793      1.545058      6.520682
  C      -4.088675      1.046628      7.765593
  C      -2.697724      0.468905      7.524143
  N      -1.895328      1.405018      6.672645
  C      -0.839955      0.696401      5.905421
  C      -1.505372     -0.205584      4.837329
  C      -1.330503      2.514357      7.503071
  C      -1.406072      3.801605      6.701309
  N      -2.701275      3.794137      6.054889
  H      -0.970137     -0.071314      3.875019
  H      -1.401151     -1.270988      5.111597
  H      -0.206372      1.462237      5.438733
  H      -0.212156      0.107300      6.593633
  H      -1.300071      4.667637      7.375378
  H      -0.584213      3.867051      5.962089
  H      -1.971341      2.617128      8.387639
  H      -0.311773      2.258606      7.833692
  H      -4.727355      0.258009      8.205107
  H      -4.041128      1.862742      8.508880
  H      -2.764974     -0.488580      7.000003
  H      -2.172758      0.305089      8.479568
  C       0.095981     -1.528415     -1.913112
  C      -0.997382     -0.529959     -1.645397
  O      -1.231278      0.369173     -2.449103
  C      -1.828006     -0.614742     -0.388886
  C      -2.885134      0.301771     -0.293175
  C      -3.724866      0.342944      0.808402
  O      -4.742539      1.264893      0.846519
  C      -3.505052     -0.531207      1.906484
  C      -4.361896     -0.402705      3.092784
  O      -5.405114      0.300828      3.045857
  C      -3.868958     -0.868723      4.443052
  C      -2.455787     -1.456894      1.809088
  C      -1.632315     -1.522472      0.683641
  O      -0.627543     -2.444605      0.611809
  C      -9.609190      9.312852      5.765893
  C      -9.441910      8.063297      4.951166
  O     -10.396096      7.655602      4.248633
  C      -8.193617      7.292972      5.003818
  C      -7.081420      7.708680      5.761026
  C      -5.925166      6.947132      5.848013
  O      -4.842282      7.357049      6.572201
  C      -5.853088      5.687309      5.180251
  C      -4.750374      4.773534      5.315844
  O      -4.824975      3.627082      4.717274
  C      -3.485013      5.005739      6.075851
  C      -6.959234      5.281969      4.398908
  C      -8.108130      6.055312      4.289865
  O      -9.127858      5.605358      3.540743
  C     -12.777990      5.237554      6.330851
  C     -11.522228      5.810748      6.946551
  O     -11.532733      6.954088      7.391799
  C     -10.261052      4.993053      7.030300
  C      -9.251125      5.540867      7.830178
  C      -8.017082      4.921675      8.005449
  O      -7.095594      5.520477      8.786173
  C      -7.758146      3.691290      7.329743
  C      -6.423545      3.098443      7.420560
  O      -5.543613      3.616271      8.141611
  C      -6.082033      1.851374      6.596969
  C      -8.771434      3.138670      6.528436
  C     -10.008106      3.758209      6.368484
  O     -10.883571      3.101296      5.553058
  H       0.859647     -1.488950     -1.123211
  H       0.544821     -1.306294     -2.887172
  H      -0.302876     -2.553154     -1.900174
  H      -3.039491      0.988464     -1.126846
  H      -5.278292      0.980952      1.684832
  H      -4.707760     -0.862772      5.159354
  H      -3.403853     -1.866751      4.436392
  H      -2.276479     -2.155585      2.629487
  H      -0.654764     -3.005073      1.408722
  H      -9.724795      9.033764      6.825644
  H      -8.746895      9.987837      5.682529
  H     -10.519798      9.829166      5.444242
  H      -7.129274      8.648725      6.313951
  H      -5.072828      8.175225      7.050263
  H      -2.966989      5.884530      5.635725
  H      -3.715521      5.303639      7.116716
  H      -6.932658      4.317504      3.894079
  H      -9.843548      6.325834      3.634133
  H     -12.684266      5.235375      5.228736
  H     -12.990846      4.216276      6.680682
  H     -13.621417      5.892226      6.576855
  H      -9.447862      6.489726      8.329559
  H      -6.292623      4.911956      8.747424
  H      -6.484258      1.976004      5.581987
  H      -6.644096      1.007635      7.047694
  H      -8.608669      2.207998      5.985413
  H     -11.656127      3.660848      5.359148
  N      -2.984246      2.544568      3.326085
  N      -3.598286      3.351209      2.337909
  H      -4.049487      2.706965      1.614878
  H      -4.336692      3.966121      2.737306
  H      -2.885331      3.914991      1.851632
97
Coordinates from ORCA-job orca E -6716.308208918576
  N      -2.888084      0.152416      4.767826
  Mo     -3.374307      2.161814      5.141907
  N      -4.682164      1.535250      6.531688
  C      -4.092726      1.049151      7.781836
  C      -2.702643      0.468831      7.545963
  N      -1.897088      1.400761      6.692797
  C      -0.838735      0.690424      5.932020
  C      -1.500753     -0.224426      4.875994
  C      -1.333849      2.515016      7.517467
  C      -1.408100      3.796007      6.706139
  N      -2.701362      3.784309      6.055147
  H      -0.956175     -0.113832      3.915802
  H      -1.409258     -1.286076      5.170934
  H      -0.210714      1.455718      5.456796
  H      -0.205862      0.111827      6.624558
  H      -1.305381      4.667833      7.373106
  H      -0.584237      3.856025      5.968824
  H      -1.974163      2.622896      8.401783
  H      -0.314825      2.261583      7.849007
  H      -4.731899      0.266976      8.231585
  H      -4.043711      1.874881      8.514127
  H      -2.770467     -0.489686      7.023815
  H      -2.180819      0.307237      8.503506
  C       0.092274     -1.507705     -1.945407
  C      -1.009197     -0.519102     -1.675415
  O      -1.257910      0.373501     -2.481463
  C      -1.832091     -0.605954     -0.412545
  C      -2.903786      0.293286     -0.320652
  C      -3.738136      0.331238      0.785558
  O      -4.767928      1.238346      0.822192
  C      -3.497658     -0.529536      1.890022
  C      -4.350480     -0.407831      3.077692
  O      -5.399863      0.286396      3.032457
  C      -3.857479     -0.869452      4.428906
  C      -2.432124     -1.437679      1.796827
  C      -1.613536     -1.499114      0.667990
  O      -0.591546     -2.402638      0.599137
  C      -9.586696      9.331801      5.745421
  C      -9.428437      8.075076      4.939794
  O     -10.384068      7.671044      4.236926
  C      -8.185415      7.296922      4.998229
  C      -7.069820      7.712755      5.750520
  C      -5.917289      6.946327      5.840726
  O      -4.830310      7.356387      6.558945
  C      -5.852705      5.680817      5.182459
  C      -4.752183      4.766138      5.319264
  O      -4.830059      3.616071      4.724368
  C      -3.482814      4.998308      6.071862
  C      -6.963251      5.274313      4.407288
  C      -8.108107      6.053155      4.293871
  O      -9.131740      5.603526      3.550038
  C     -12.772584      5.243462      6.309687
  C     -11.520471      5.811471      6.937564
  O     -11.530250      6.955605      7.380224
  C     -10.262773      4.988854      7.033192
  C      -9.251191      5.542734      7.826580
  C      -8.017551      4.923611      8.006063
  O      -7.095017      5.528017      8.780986
  C      -7.760514      3.687817      7.339144
  C      -6.425213      3.096236      7.428101
  O      -5.542261      3.618087      8.142689
  C      -6.087169      1.845544      6.608839
  C      -8.776619      3.127730      6.546636
  C     -10.014072      3.745596      6.385430
  O     -10.892593      3.078839      5.581769
  H       0.864447     -1.450240     -1.164846
  H       0.527489     -1.290051     -2.926663
  H      -0.293552     -2.537081     -1.916997
  H      -3.073187      0.969799     -1.159658
  H      -5.293656      0.954897      1.666877
  H      -4.703357     -0.877448      5.137478
  H      -3.387906     -1.865658      4.415282
  H      -2.236021     -2.125221      2.622695
  H      -0.602386     -2.954360      1.402554
  H      -9.693161      9.063305      6.808773
  H      -8.723370     10.003917      5.649068
  H     -10.498341      9.847872      5.426310
  H      -7.111821      8.657374      6.296157
  H      -5.054052      8.182393      7.026709
  H      -2.962659      5.872138      5.624614
  H      -3.706594      5.301413      7.112565
  H      -6.943402      4.305413      3.910708
  H      -9.842071      6.330809      3.637827
  H     -12.662088      5.223454      5.209250
  H     -13.002970      4.230322      6.672821
  H     -13.612897      5.909995      6.533545
  H      -9.445435      6.497482      8.315627
  H      -6.291051      4.920404      8.743008
  H      -6.489724      1.968608      5.593801
  H      -6.649663      1.003594      7.062047
  H      -8.616304      2.191371      6.012649
  H     -11.677946      3.626204      5.404568
  N      -3.003760      2.521478      3.330635
  N      -3.635159      3.339984      2.362405
  H      -4.064930      2.712260      1.615910
  H      -4.396160      3.910642      2.788428
  H      -2.942370      3.955941      1.911531
97
Coordinates from ORCA-job orca E -6716.309045554955
  N      -2.880022      0.137286      4.798960
  Mo     -3.380679      2.140952      5.156486
  N      -4.689184      1.522600      6.544835
  C      -4.099278      1.050417      7.801181
  C      -2.709938      0.467627      7.573729
  N      -1.899990      1.393209      6.717474
  C      -0.838960      0.678634      5.965379
  C      -1.498140     -0.252685      4.925959
  C      -1.338391      2.514239      7.533389
  C      -1.408026      3.786044      6.707928
  N      -2.698404      3.770141      6.050417
  H      -0.942409     -0.172704      3.969036
  H      -1.423253     -1.308651      5.247294
  H      -0.217240      1.441728      5.478229
  H      -0.200116      0.113605      6.663741
  H      -1.308257      4.665658      7.364927
  H      -0.580857      3.836973      5.973884
  H      -1.979578      2.630913      8.415942
  H      -0.319972      2.262902      7.868465
  H      -4.739218      0.275293      8.261623
  H      -4.049798      1.886734      8.521055
  H      -2.777671     -0.493067      7.055612
  H      -2.192328      0.310493      8.534324
  C       0.092367     -1.465751     -1.976651
  C      -1.021460     -0.491963     -1.704838
  O      -1.288006      0.393262     -2.512816
  C      -1.837106     -0.584698     -0.436097
  C      -2.929105      0.289523     -0.349971
  C      -3.759897      0.319906      0.759920
  O      -4.808082      1.203243      0.791479
  C      -3.493514     -0.523867      1.872170
  C      -4.339753     -0.411293      3.063185
  O      -5.403538      0.260562      3.021346
  C      -3.845469     -0.872401      4.414085
  C      -2.405786     -1.407035      1.784547
  C      -1.590792     -1.460030      0.653269
  O      -0.545238     -2.336881      0.589011
  C      -9.560828      9.348009      5.718437
  C      -9.413361      8.081027      4.926802
  O     -10.374972      7.672739      4.234358
  C      -8.175545      7.295906      4.990986
  C      -7.054114      7.714953      5.733036
  C      -5.905400      6.943660      5.826604
  O      -4.812427      7.356365      6.534466
  C      -5.850355      5.669854      5.182716
  C      -4.752142      4.754513      5.320543
  O      -4.835629      3.599358      4.732003
  C      -3.476853      4.987170      6.062127
  C      -6.968093      5.259194      4.419319
  C      -8.109265      6.042866      4.302301
  O      -9.140012      5.590572      3.569977
  C     -12.767242      5.258118      6.292221
  C     -11.516085      5.819041      6.928285
  O     -11.522369      6.964111      7.368052
  C     -10.263367      4.989165      7.034686
  C      -9.247004      5.549499      7.817274
  C      -8.014535      4.928759      7.999488
  O      -7.086815      5.538356      8.764104
  C      -7.763535      3.685573      7.344790
  C      -6.427970      3.095018      7.432077
  O      -5.541644      3.625096      8.136357
  C      -6.093764      1.837588      6.621640
  C      -8.784933      3.117533      6.564997
  C     -10.022479      3.735569      6.403513
  O     -10.905948      3.059278      5.613956
  H       0.872532     -1.385753     -1.205989
  H       0.512710     -1.251801     -2.965206
  H      -0.275177     -2.501173     -1.931555
  H      -3.117531      0.952863     -1.195343
  H      -5.323931      0.917751      1.640820
  H      -4.699204     -0.898208      5.113486
  H      -3.372273     -1.867130      4.389774
  H      -2.188558     -2.079996      2.617009
  H      -0.536599     -2.878681      1.399203
  H      -9.645593      9.095486      6.787530
  H      -8.700833     10.020512      5.596656
  H     -10.479016      9.857978      5.408523
  H      -7.088388      8.666413      6.267263
  H      -5.027851      8.192203      6.988524
  H      -2.954937      5.854841      5.605211
  H      -3.691112      5.297605      7.102549
  H      -6.956854      4.283824      3.935297
  H      -9.844210      6.325369      3.650847
  H     -12.640256      5.210594      5.194429
  H     -13.021150      4.258047      6.676595
  H     -13.600426      5.941951      6.488837
  H      -9.435810      6.511776      8.293549
  H      -6.283944      4.929390      8.726557
  H      -6.496551      1.955647      5.606115
  H      -6.657127      0.999079      7.079878
  H      -8.629642      2.173898      6.042439
  H     -11.704242      3.594125      5.456570
  N      -3.025275      2.481111      3.334487
  N      -3.673679      3.312881      2.387807
  H      -4.097497      2.706283      1.626465
  H      -4.444228      3.849727      2.844635
  H      -3.001593      3.969528      1.963637
97
Coordinates from ORCA-job orca E -6716.309709626103
  N      -2.875419      0.121338      4.825663
  Mo     -3.394776      2.115361      5.163156
  N      -4.704195      1.508525      6.550791
  C      -4.115425      1.046867      7.813385
  C      -2.724603      0.466448      7.597275
  N      -1.911160      1.386979      6.738283
  C      -0.845142      0.668751      5.997656
  C      -1.499973     -0.282601      4.977888
  C      -1.354802      2.517492      7.543656
  C      -1.414936      3.775622      6.697600
  N      -2.700234      3.754017      6.029216
  H      -0.930676     -0.238346      4.026628
  H      -1.444765     -1.330519      5.330628
  H      -0.231381      1.429383      5.496453
  H      -0.199292      0.120625      6.703231
  H      -1.319163      4.666176      7.340183
  H      -0.582058      3.812331      5.969434
  H      -2.001207      2.647319      8.420576
  H      -0.338614      2.269451      7.888207
  H      -4.755270      0.275694      8.280249
  H      -4.069863      1.891754      8.523158
  H      -2.788546     -0.497092      7.083906
  H      -2.212555      0.316141      8.561944
  C       0.117485     -1.424076     -1.998289
  C      -1.011279     -0.467242     -1.728875
  O      -1.295793      0.408135     -2.540969
  C      -1.824796     -0.567087     -0.457305
  C      -2.940634      0.276634     -0.383215
  C      -3.773277      0.297651      0.726673
  O      -4.841174      1.153556      0.749127
  C      -3.482918     -0.525770      1.848402
  C      -4.329206     -0.423232      3.037535
  O      -5.407591      0.223388      2.991668
  C      -3.835740     -0.874673      4.392847
  C      -2.369165     -1.378285      1.772987
  C      -1.552040     -1.420774      0.643343
  O      -0.479042     -2.265151      0.589309
  C      -9.542217      9.356358      5.695848
  C      -9.410097      8.078811      4.918317
  O     -10.378388      7.671101      4.234402
  C      -8.175546      7.288672      4.979868
  C      -7.047798      7.709617      5.711531
  C      -5.901686      6.934718      5.804175
  O      -4.803653      7.346321      6.505237
  C      -5.854544      5.655758      5.169207
  C      -4.757812      4.740601      5.306500
  O      -4.847353      3.578560      4.727568
  C      -3.475816      4.974531      6.035199
  C      -6.979218      5.242687      4.416530
  C      -8.118430      6.029660      4.300663
  O      -9.155885      5.575311      3.579315
  C     -12.758459      5.290508      6.304530
  C     -11.509167      5.840302      6.953919
  O     -11.514005      6.981317      7.403936
  C     -10.259485      5.004696      7.058582
  C      -9.239875      5.559538      7.840820
  C      -8.009157      4.933982      8.019695
  O      -7.078873      5.538136      8.785480
  C      -7.763876      3.691337      7.360757
  C      -6.429914      3.095883      7.440730
  O      -5.537767      3.620944      8.141767
  C      -6.107179      1.834778      6.631446
  C      -8.789289      3.128073      6.582786
  C     -10.025266      3.750762      6.425241
  O     -10.910659      3.080387      5.633314
  H       0.903653     -1.317159     -1.236795
  H       0.524204     -1.215742     -2.993800
  H      -0.228754     -2.465910     -1.934382
  H      -3.146556      0.924656     -1.236408
  H      -5.348333      0.869275      1.602202
  H      -4.700177     -0.915480      5.079050
  H      -3.361408     -1.869417      4.363380
  H      -2.132809     -2.034159      2.613773
  H      -0.452097     -2.794941      1.407080
  H      -9.596468      9.121046      6.770878
  H      -8.687320     10.029117      5.541198
  H     -10.469240      9.859704      5.401726
  H      -7.075736      8.664975      6.239478
  H      -5.011365      8.189377      6.949578
  H      -2.951952      5.834717      5.566644
  H      -3.679005      5.293775      7.075012
  H      -6.975211      4.263206      3.940685
  H      -9.856477      6.314578      3.658811
  H     -12.614531      5.220537      5.210283
  H     -13.036666      4.302303      6.704283
  H     -13.584064      5.989846      6.477306
  H      -9.424503      6.521877      8.318776
  H      -6.277379      4.927264      8.743624
  H      -6.511934      1.955091      5.616976
  H      -6.674050      1.000103      7.091907
  H      -8.638523      2.184716      6.058114
  H     -11.719049      3.607116      5.500072
  N      -3.051685      2.428960      3.326878
  N      -3.706066      3.272640      2.392108
  H      -4.128475      2.688111      1.619790
  H      -4.480187      3.788998      2.871716
  H      -3.049217      3.958630      1.990513
97
Coordinates from ORCA-job orca E -6716.310157310359
  N      -2.865453      0.103724      4.850267
  Mo     -3.397911      2.090735      5.168352
  N      -4.714607      1.502159      6.555200
  C      -4.130325      1.046419      7.823427
  C      -2.738542      0.462866      7.620802
  N      -1.917937      1.375594      6.760247
  C      -0.847857      0.652497      6.030611
  C      -1.498421     -0.315632      5.028410
  C      -1.366672      2.512934      7.557594
  C      -1.411298      3.758607      6.692975
  N      -2.690273      3.735931      6.010498
  H      -0.915345     -0.305959      4.084615
  H      -1.464033     -1.354894      5.410161
  H      -0.239921      1.409709      5.517025
  H      -0.197009      0.119192      6.743110
  H      -1.318240      4.658002      7.323394
  H      -0.570754      3.780690      5.973572
  H      -2.021751      2.656499      8.425957
  H      -0.355054      2.265249      7.915939
  H      -4.773275      0.279328      8.292775
  H      -4.087980      1.896901      8.526301
  H      -2.799963     -0.504043      7.113697
  H      -2.234105      0.319080      8.590461
  C       0.124053     -1.372699     -2.018674
  C      -1.015267     -0.429800     -1.745783
  O      -1.313039      0.442469     -2.556150
  C      -1.824457     -0.539583     -0.470950
  C      -2.961002      0.275685     -0.402955
  C      -3.794423      0.283725      0.707601
  O      -4.881784      1.110785      0.723765
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  O      -0.431715     -2.192654      0.585757
  C      -9.520329      9.356330      5.686375
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  O     -10.369349      7.663859      4.240109
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  C      -7.031036      7.702934      5.700275
  C      -5.886760      6.925360      5.791230
  O      -4.783342      7.337646      6.483935
  C      -5.846166      5.642297      5.162908
  C      -4.751525      4.726251      5.298753
  O      -4.846753      3.560370      4.724277
  C      -3.464067      4.958826      6.017358
  C      -6.976156      5.228589      4.418007
  C      -8.113656      6.018066      4.303951
  O      -9.156593      5.563413      3.590914
  C     -12.765747      5.298186      6.311350
  C     -11.515039      5.850018      6.956176
  O     -11.520073      6.991023      7.406306
  C     -10.264167      5.015458      7.058526
  C      -9.234942      5.583613      7.818062
  C      -8.001414      4.962162      7.990767
  O      -7.060661      5.580598      8.731848
  C      -7.764832      3.707715      7.351347
  C      -6.430411      3.112729      7.427537
  O      -5.530190      3.652017      8.107210
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  O     -10.932739      3.066325      5.674872
  H       0.916399     -1.246356     -1.266473
  H       0.517621     -1.166970     -3.020008
  H      -0.205050     -2.419137     -1.941186
  H      -3.184229      0.911465     -1.260962
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  H      -4.692614     -0.933921      5.060873
  H      -3.349230     -1.875279      4.344885
  H      -2.090906     -1.991546      2.610592
  H      -0.388550     -2.715304      1.407423
  H      -9.544873      9.131590      6.764724
  H      -8.674180     10.033694      5.504317
  H     -10.457582      9.850560      5.410003
  H      -7.053436      8.661640      6.222500
  H      -4.984522      8.186555      6.920132
  H      -2.939564      5.815432      5.543098
  H      -3.657902      5.281195      7.057925
  H      -6.977750      4.246584      3.947437
  H      -9.854858      6.305181      3.671985
  H     -12.618135      5.200914      5.220040
  H     -13.054897      4.322189      6.733933
  H     -13.586608      6.007223      6.466071
  H      -9.413887      6.554414      8.280926
  H      -6.258199      4.971372      8.686112
  H      -6.521138      1.950306      5.618880
  H      -6.686699      1.013147      7.104351
  H      -8.656290      2.177111      6.088805
  H     -11.752191      3.580688      5.561387
  N      -3.069398      2.376719      3.321560
  N      -3.734111      3.240963      2.410282
  H      -4.157334      2.683283      1.625637
  H      -4.509066      3.735512      2.914768
  H      -3.090964      3.950721      2.027663
97
Coordinates from ORCA-job orca E -6716.310648719910
  N      -2.858499      0.099060      4.863764
  Mo     -3.408502      2.073417      5.164273
  N      -4.727150      1.497042      6.552894
  C      -4.147382      1.043196      7.825384
  C      -2.750974      0.469664      7.636406
  N      -1.928885      1.379492      6.773626
  C      -0.853375      0.653598      6.055609
  C      -1.500028     -0.334162      5.073631
  C      -1.386513      2.527243      7.559544
  C      -1.411988      3.754737      6.669318
  N      -2.683188      3.728271      5.971030
  H      -0.902518     -0.361898      4.139615
  H      -1.487661     -1.362242      5.487248
  H      -0.253989      1.407554      5.527262
  H      -0.195423      0.137933      6.774708
  H      -1.321005      4.666542      7.281673
  H      -0.563132      3.756250      5.959979
  H      -2.054181      2.688889      8.415096
  H      -0.381054      2.282545      7.937304
  H      -4.788549      0.271956      8.290397
  H      -4.116871      1.895113      8.526824
  H      -2.803019     -0.501227      7.136078
  H      -2.253100      0.336229      8.610848
  C       0.152980     -1.344792     -2.023321
  C      -0.995022     -0.411824     -1.753867
  O      -1.298065      0.458316     -2.564190
  C      -1.808211     -0.529284     -0.480936
  C      -2.963881      0.258546     -0.426713
  C      -3.805062      0.255087      0.679282
  O      -4.910019      1.053428      0.682872
  C      -3.474853     -0.533959      1.815181
  C      -4.317489     -0.444755      3.004477
  O      -5.433217      0.129961      2.950626
  C      -3.812715     -0.873773      4.366763
  C      -2.319099     -1.331890      1.758733
  C      -1.496061     -1.350954      0.634021
  O      -0.379071     -2.138005      0.594820
  C      -9.515486      9.347103      5.703828
  C      -9.400296      8.063566      4.933651
  O     -10.383738      7.648050      4.275613
  C      -8.166650      7.272820      4.979981
  C      -7.027665      7.696285      5.693233
  C      -5.883012      6.918817      5.775482
  O      -4.775675      7.328794      6.463398
  C      -5.846917      5.635020      5.147521
  C      -4.752586      4.719467      5.278593
  O      -4.854625      3.548398      4.712571
  C      -3.457203      4.952669      5.981719
  C      -6.982870      5.221073      4.411453
  C      -8.121854      6.009800      4.307411
  O      -9.171399      5.553940      3.604959
  C     -12.752901      5.343551      6.307266
  C     -11.509757      5.872530      6.984906
  O     -11.516529      7.001724      7.463784
  C     -10.262454      5.031258      7.080726
  C      -9.230930      5.589133      7.844756
  C      -7.998842      4.962895      8.009931
  O      -7.053395      5.573396      8.751868
  C      -7.768051      3.712224      7.361301
  C      -6.434639      3.114493      7.429045
  O      -5.529988      3.651890      8.104381
  C      -6.127134      1.840450      6.634287
  C      -8.806868      3.142950      6.606028
  C     -10.042427      3.769530      6.457097
  O     -10.937932      3.096256      5.680168
  H       0.948167     -1.199544     -1.277427
  H       0.538649     -1.145068     -3.028927
  H      -0.162167     -2.394302     -1.931611
  H      -3.198103      0.881412     -1.291171
  H      -5.408143      0.765628      1.534073
  H      -4.690119     -0.933647      5.036069
  H      -3.344189     -1.872224      4.331309
  H      -2.055301     -1.962612      2.610279
  H      -0.325785     -2.652593      1.420923
  H      -9.492533      9.130033      6.783737
  H      -8.686686     10.035091      5.484025
  H     -10.469473      9.826471      5.460978
  H      -7.046587      8.654581      6.216371
  H      -4.972288      8.179848      6.897490
  H      -2.934689      5.805873      5.499385
  H      -3.638033      5.277941      7.023483
  H      -6.988384      4.238911      3.941378
  H      -9.870978      6.293651      3.695265
  H     -12.582948      5.246023      5.219680
  H     -13.066273      4.371150      6.721887
  H     -13.567166      6.062974      6.447972
  H      -9.406501      6.556890      8.315249
  H      -6.253744      4.961018      8.700506
  H      -6.534357      1.953565      5.620102
  H      -6.700048      1.015894      7.104972
  H      -8.667046      2.192528      6.091325
  H     -11.762471      3.606375      5.586217
  N      -3.094503      2.319462      3.302818
  N      -3.755299      3.194181      2.395357
  H      -4.190134      2.653071      1.612057
  H      -4.521462      3.694344      2.910669
  H      -3.114829      3.905636      2.010567
97
Coordinates from ORCA-job orca E -6716.311157845998
  N      -2.844545      0.090104      4.874209
  Mo     -3.411974      2.052097      5.158755
  N      -4.736710      1.495357      6.549972
  C      -4.164631      1.039913      7.826662
  C      -2.762854      0.473083      7.653663
  N      -1.938139      1.378052      6.788781
  C      -0.855910      0.649665      6.083279
  C      -1.496161     -0.355853      5.118588
  C      -1.407179      2.536181      7.564081
  C      -1.408476      3.744293      6.647642
  N      -2.670201      3.715677      5.928968
  H      -0.883159     -0.418289      4.196792
  H      -1.505022     -1.372380      5.560914
  H      -0.263529      1.400028      5.541931
  H      -0.192916      0.150337      6.809412
  H      -1.319089      4.668228      7.241512
  H      -0.549731      3.723505      5.951439
  H      -2.091606      2.717532      8.402447
  H      -0.410418      2.294932      7.967047
  H      -4.805822      0.263724      8.283576
  H      -4.146784      1.890769      8.529650
  H      -2.805428     -0.503251      7.163294
  H      -2.273295      0.351683      8.633829
  C       0.166148     -1.295396     -2.031075
  C      -0.990432     -0.374484     -1.756843
  O      -1.304701      0.494273     -2.564370
  C      -1.803254     -0.507097     -0.484732
  C      -2.980457      0.248185     -0.438063
  C      -3.826040      0.226238      0.665372
  O      -4.952567      0.989908      0.660538
  C      -3.473236     -0.544831      1.807102
  C      -4.314697     -0.463864      2.997584
  O      -5.453227      0.059730      2.937813
  C      -3.797777     -0.876723      4.363854
  C      -2.296054     -1.311222      1.757788
  C      -1.470718     -1.314574      0.634851
  O      -0.331829     -2.070157      0.600829
  C      -9.506443      9.331686      5.721434
  C      -9.399082      8.047916      4.950501
  O     -10.386987      7.634824      4.297276
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  C      -7.019691      7.682226      5.688487
  C      -5.874282      6.904956      5.761087
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  C      -4.747652      4.706575      5.256366
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  C      -3.446803      4.940106      5.948362
  C      -6.980866      5.211520      4.397313
  C      -8.120867      6.000016      4.302946
  O      -9.173395      5.546419      3.603734
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  C     -11.509171      5.890213      7.003816
  O     -11.520379      7.009597      7.505428
  C     -10.262628      5.046826      7.094498
  C      -9.228566      5.602419      7.856874
  C      -7.994836      4.977609      8.014309
  O      -7.046075      5.589922      8.750492
  C      -7.766621      3.727057      7.363560
  C      -6.433033      3.128132      7.423242
  O      -5.523317      3.663804      8.093301
  C      -6.134525      1.849578      6.632159
  C      -8.809155      3.158294      6.613081
  C     -10.044719      3.786111      6.467567
  O     -10.941021      3.115738      5.689259
  H       0.967091     -1.132185     -1.294906
  H       0.539227     -1.098738     -3.042064
  H      -0.133289     -2.348329     -1.926669
  H      -3.230563      0.859205     -1.306598
  H      -5.446380      0.697073      1.508661
  H      -4.677633     -0.940501      5.030052
  H      -3.334004     -1.877904      4.329482
  H      -2.018080     -1.930677      2.613162
  H      -0.265231     -2.579507      1.429203
  H      -9.444980      9.120784      6.801055
  H      -8.692551     10.027754      5.471399
  H     -10.472697      9.799605      5.506530
  H      -7.036252      8.638436      6.215722
  H      -4.956452      8.162146      6.881921
  H      -2.927559      5.793541      5.463193
  H      -3.618065      5.263352      6.992243
  H      -6.988476      4.231493      3.922753
  H      -9.874390      6.283377      3.703433
  H     -12.550223      5.276222      5.213350
  H     -13.078564      4.411517      6.706566
  H     -13.551297      6.108001      6.420096
  H      -9.403440      6.568781      8.330635
  H      -6.245546      4.979105      8.693959
  H      -6.542820      1.962820      5.618427
  H      -6.712613      1.030488      7.105898
  H      -8.671535      2.207952      6.097471
  H     -11.770524      3.620096      5.608702
  N      -3.119517      2.258883      3.282889
  N      -3.783420      3.150605      2.389271
  H      -4.230649      2.626795      1.606130
  H      -4.539355      3.654002      2.917605
  H      -3.144248      3.860157      1.998166
97
Coordinates from ORCA-job orca E -6716.311684223082
  N      -2.834818      0.088975      4.874386
  Mo     -3.415691      2.038581      5.150107
  N      -4.744128      1.497261      6.545567
  C      -4.180627      1.037945      7.825031
  C      -2.774161      0.479936      7.665366
  N      -1.948316      1.381208      6.798489
  C      -0.861113      0.649758      6.104454
  C      -1.497114     -0.369142      5.153698
  C      -1.427407      2.548244      7.563720
  C      -1.403369      3.737878      6.623851
  N      -2.655647      3.709282      5.886322
  H      -0.869500     -0.461329      4.244858
  H      -1.526368     -1.375096      5.619100
  H      -0.273231      1.395872      5.552506
  H      -0.195323      0.163242      6.836745
  H      -1.312731      4.672298      7.200460
  H      -0.535884      3.694931      5.940391
  H      -2.128596      2.748170      8.383959
  H      -0.440476      2.309398      7.992138
  H      -4.821010      0.254400      8.270796
  H      -4.176468      1.884943      8.532597
  H      -2.807145     -0.501566      7.184834
  H      -2.291111      0.370160      8.650056
  C       0.183452     -1.263624     -2.029074
  C      -0.978375     -0.349648     -1.754283
  O      -1.293195      0.522994     -2.557250
  C      -1.794696     -0.493398     -0.485679
  C      -2.987835      0.236389     -0.448566
  C      -3.839946      0.199803      0.650146
  O      -4.982785      0.935372      0.635237
  C      -3.472615     -0.555485      1.797659
  C      -4.317042     -0.479380      2.986580
  O      -5.470611      0.004674      2.919039
  C      -3.789988     -0.872509      4.358429
  C      -2.279527     -1.296751      1.758000
  C      -1.450064     -1.289091      0.638596
  O      -0.295048     -2.020208      0.612053
  C      -9.499220      9.317963      5.754333
  C      -9.396543      8.039347      4.974583
  O     -10.389493      7.627881      4.327771
  C      -8.159505      7.253542      4.991811
  C      -7.012071      7.673661      5.693622
  C      -5.866023      6.896860      5.756363
  O      -4.752057      7.300407      6.437453
  C      -5.836187      5.616618      5.119892
  C      -4.743237      4.699241      5.241180
  O      -4.855323      3.523351      4.685824
  C      -3.436903      4.931648      5.921893
  C      -6.979137      5.208634      4.391661
  C      -8.119955      5.996835      4.306982
  O      -9.175576      5.545759      3.611002
  C     -12.738104      5.404854      6.288539
  C     -11.511131      5.901814      7.017306
  O     -11.526514      7.011606      7.539716
  C     -10.265245      5.056710      7.103366
  C      -9.225687      5.614836      7.856377
  C      -7.989880      4.992345      8.004899
  O      -7.034234      5.610122      8.727541
  C      -7.767021      3.738188      7.359487
  C      -6.433078      3.139460      7.412184
  O      -5.516674      3.682853      8.066619
  C      -6.140591      1.856054      6.627061
  C      -8.815782      3.165390      6.620975
  C     -10.051781      3.793446      6.480040
  O     -10.952815      3.120599      5.709553
  H       0.986630     -1.088562     -1.298081
  H       0.550484     -1.069758     -3.042764
  H      -0.106248     -2.318208     -1.916188
  H      -3.247561      0.837754     -1.320913
  H      -5.476397      0.638682      1.478103
  H      -4.672214     -0.933122      5.022195
  H      -3.334459     -1.877976      4.328849
  H      -1.993534     -1.906608      2.617542
  H      -0.221139     -2.524864      1.442564
  H      -9.402449      9.106615      6.831059
  H      -8.701325     10.024170      5.481257
  H     -10.476614      9.774694      5.568313
  H      -7.026218      8.627636      6.224762
  H      -4.942504      8.150215      6.876713
  H      -2.923468      5.789259      5.438242
  H      -3.598901      5.247229      6.969527
  H      -6.988547      4.231191      3.911974
  H      -9.878492      6.278874      3.721692
  H     -12.528540      5.294612      5.209968
  H     -13.092482      4.443283      6.697478
  H     -13.540029      6.143175      6.398057
  H      -9.398040      6.582494      8.328316
  H      -6.234088      4.999296      8.667657
  H      -6.550586      1.965711      5.613662
  H      -6.721086      1.041350      7.105492
  H      -8.682493      2.211929      6.110270
  H     -11.784893      3.621849      5.637665
  N      -3.143766      2.206222      3.262718
  N      -3.799136      3.108277      2.370492
  H      -4.261963      2.593585      1.593080
  H      -4.541216      3.630645      2.899471
  H      -3.152469      3.801786      1.962700
97
Coordinates from ORCA-job orca E -6716.312200259561
  N      -2.819862      0.085567      4.873474
  Mo     -3.417989      2.022734      5.141770
  N      -4.749075      1.497376      6.543188
  C      -4.193680      1.032979      7.824523
  C      -2.781737      0.484350      7.676811
  N      -1.957036      1.383197      6.807885
  C      -0.863270      0.651285      6.124794
  C      -1.492442     -0.380727      5.186244
  C      -1.448833      2.560248      7.563049
  C      -1.400727      3.730924      6.600381
  N      -2.643387      3.701051      5.843005
  H      -0.851235     -0.497603      4.290314
  H      -1.538029     -1.376836      5.671266
  H      -0.280570      1.394213      5.563194
  H      -0.194528      0.177456      6.862745
  H      -1.309105      4.675614      7.159457
  H      -0.524971      3.666644      5.930193
  H      -2.167481      2.777687      8.363734
  H      -0.472154      2.326867      8.017864
  H      -4.832360      0.241148      8.258351
  H      -4.203262      1.874861      8.538002
  H      -2.804681     -0.502355      7.206433
  H      -2.304529      0.386263      8.665580
  C       0.192211     -1.221208     -2.031494
  C      -0.977851     -0.318689     -1.753071
  O      -1.301485      0.553633     -2.553042
  C      -1.792551     -0.475942     -0.485732
  C      -3.005057      0.221684     -0.455385
  C      -3.859265      0.168085      0.641332
  O      -5.021975      0.869949      0.618628
  C      -3.470612     -0.566390      1.795279
  C      -4.316071     -0.498394      2.985171
  O      -5.487494     -0.065199      2.912242
  C      -3.775962     -0.875185      4.360056
  C      -2.258682     -1.275584      1.762713
  C      -1.428637     -1.255074      0.643893
  O      -0.254433     -1.955168      0.623472
  C      -9.495407      9.300135      5.778571
  C      -9.396761      8.025337      4.992109
  O     -10.394897      7.612438      4.354357
  C      -8.157525      7.243011      4.994725
  C      -7.005967      7.661776      5.690346
  C      -5.859509      6.884925      5.744280
  O      -4.742634      7.285324      6.422312
  C      -5.833354      5.606151      5.104744
  C      -4.741182      4.687064      5.222573
  O      -4.857304      3.509406      4.673623
  C      -3.431078      4.920145      5.894590
  C      -6.979639      5.200818      4.380719
  C      -8.120948      5.989160      4.304747
  O      -9.179869      5.540279      3.612358
  C     -12.715879      5.449531      6.260347
  C     -11.503720      5.920496      7.029757
  O     -11.525552      7.016496      7.580481
  C     -10.261380      5.070013      7.115253
  C      -9.221444      5.620909      7.873368
  C      -7.985995      4.996809      8.016962
  O      -7.028195      5.611440      8.739603
  C      -7.765054      3.745537      7.365339
  C      -6.431485      3.145344      7.412227
  O      -5.512310      3.686354      8.064635
  C      -6.144145      1.861521      6.625601
  C      -8.815464      3.177674      6.625479
  C     -10.049737      3.809487      6.485736
  O     -10.951383      3.142478      5.710969
  H       0.999610     -1.029188     -1.309363
  H       0.548361     -1.030745     -3.049712
  H      -0.082707     -2.278364     -1.907028
  H      -3.280076      0.810103     -1.331903
  H      -5.511521      0.566866      1.457929
  H      -4.657672     -0.934805      5.025047
  H      -3.325136     -1.883117      4.333156
  H      -1.958461     -1.871267      2.627425
  H      -0.168277     -2.452536      1.457126
  H      -9.362344      9.090740      6.851698
  H      -8.715747     10.017173      5.481001
  H     -10.483863      9.743695      5.621761
  H      -7.017715      8.613755      6.225108
  H      -4.930531      8.133726      6.865386
  H      -2.924206      5.783108      5.414040
  H      -3.586636      5.227182      6.945698
  H      -6.991268      4.225282      3.897127
  H      -9.883562      6.270519      3.731261
  H     -12.476538      5.341303      5.188105
  H     -13.097421      4.491372      6.653476
  H     -13.509400      6.199055      6.353243
  H      -9.393136      6.585604      8.351629
  H      -6.228669      5.000594      8.675921
  H      -6.555256      1.973722      5.612919
  H      -6.728085      1.049368      7.104170
  H      -8.684084      2.225955      6.111017
  H     -11.783373      3.644382      5.643227
  N      -3.175553      2.153207      3.242477
  N      -3.831790      3.067743      2.359599
  H      -4.306014      2.561936      1.585126
  H      -4.562925      3.599919      2.892494
  H      -3.181397      3.750136      1.938936
97
Coordinates from ORCA-job orca E -6716.312703379237
  N      -2.807947      0.084681      4.869748
  Mo     -3.420243      2.010410      5.134978
  N      -4.753105      1.499447      6.542653
  C      -4.207350      1.029854      7.825848
  C      -2.791467      0.489294      7.688569
  N      -1.967472      1.385341      6.817886
  C      -0.868258      0.651673      6.146111
  C      -1.491727     -0.390147      5.216558
  C      -1.470617      2.571308      7.563552
  C      -1.396736      3.723633      6.580500
  N      -2.629806      3.694748      5.804555
  H      -0.837122     -0.528141      4.333918
  H      -1.554199     -1.377540      5.717022
  H      -0.287780      1.390666      5.577246
  H      -0.199204      0.187567      6.889932
  H      -1.301504      4.677243      7.123134
  H      -0.513633      3.637592      5.923359
  H      -2.206573      2.805841      8.343645
  H      -0.505365      2.342535      8.044919
  H      -4.845191      0.230499      8.247378
  H      -4.229299      1.866058      8.545460
  H      -2.806161     -0.502014      7.227629
  H      -2.319032      0.401342      8.680613
  C       0.198863     -1.188612     -2.034994
  C      -0.975880     -0.292997     -1.753520
  O      -1.305955      0.578635     -2.551681
  C      -1.789700     -0.460763     -0.487968
  C      -3.018364      0.208483     -0.464501
  C      -3.873994      0.141198      0.630398
  O      -5.053348      0.813630      0.600272
  C      -3.467831     -0.573270      1.790616
  C      -4.315955     -0.512515      2.980477
  O      -5.500613     -0.123086      2.902101
  C      -3.765843     -0.874465      4.358641
  C      -2.240327     -1.254069      1.765308
  C      -1.409783     -1.223563      0.647144
  O      -0.219438     -1.895989      0.633317
  C      -9.483610      9.291604      5.806027
  C      -9.389922      8.022052      5.010747
  O     -10.389615      7.617066      4.370526
  C      -8.150639      7.239733      5.001755
  C      -6.996438      7.654314      5.695242
  C      -5.850484      6.876352      5.741647
  O      -4.731441      7.272644      6.418114
  C      -5.828147      5.600152      5.097123
  C      -4.737443      4.678056      5.210834
  O      -4.858615      3.500218      4.666637
  C      -3.424217      4.909620      5.875845
  C      -6.976477      5.199681      4.374295
  C      -8.116890      5.989843      4.304532
  O      -9.176886      5.545904      3.610723
  C     -12.706147      5.469173      6.242252
  C     -11.504307      5.927060      7.035052
  O     -11.531583      7.015604      7.600132
  C     -10.262680      5.075616      7.121439
  C      -9.218773      5.630950      7.870961
  C      -7.981442      5.009622      8.009433
  O      -7.019301      5.630948      8.720531
  C      -7.763381      3.754509      7.364189
  C      -6.428924      3.155666      7.404350
  O      -5.505129      3.700780      8.046588
  C      -6.146926      1.867289      6.623314
  C      -8.818649      3.180851      6.635878
  C     -10.053969      3.811108      6.499289
  O     -10.960768      3.137502      5.736383
  H       1.010855     -0.982436     -1.322016
  H       0.544897     -1.003666     -3.057674
  H      -0.065211     -2.246886     -1.898493
  H      -3.306044      0.784609     -1.345042
  H      -5.540182      0.504201      1.435581
  H      -4.647775     -0.931225      5.023990
  H      -3.320884     -1.885251      4.334229
  H      -1.927932     -1.835335      2.635445
  H      -0.123312     -2.385369      1.470481
  H      -9.327111      9.080469      6.875357
  H      -8.715053     10.014979      5.494575
  H     -10.477822      9.728846      5.669808
  H      -7.005684      8.603794      6.234289
  H      -4.917293      8.118805      6.866239
  H      -2.924032      5.779999      5.402308
  H      -3.574917      5.204318      6.931253
  H      -6.990041      4.226972      3.885155
  H      -9.880529      6.274432      3.735849
  H     -12.446342      5.348640      5.176485
  H     -13.109461      4.519451      6.634720
  H     -13.491184      6.229612      6.315344
  H      -9.389179      6.597594      8.345655
  H      -6.219228      5.021195      8.655500
  H      -6.559021      1.976914      5.610771
  H      -6.733865      1.059436      7.105637
  H      -8.690358      2.225227      6.128082
  H     -11.793278      3.638537      5.670342
  N      -3.206901      2.105348      3.226549
  N      -3.856983      3.027943      2.345135
  H      -4.345324      2.526035      1.577742
  H      -4.573941      3.579364      2.875328
  H      -3.198120      3.690968      1.906937
97
Coordinates from ORCA-job orca E -6716.313193163038
  N      -2.792771      0.083494      4.866493
  Mo     -3.421974      1.997497      5.130537
  N      -4.755299      1.500857      6.545663
  C      -4.219659      1.025801      7.830577
  C      -2.799814      0.493485      7.702832
  N      -1.977837      1.387227      6.830167
  C      -0.872300      0.652794      6.170258
  C      -1.488526     -0.398542      5.248424
  C      -1.493846      2.583146      7.565713
  C      -1.393113      3.715841      6.562158
  N      -2.616738      3.688061      5.767872
  H      -0.820116     -0.555870      4.379888
  H      -1.567755     -1.377369      5.762675
  H      -0.293639      1.388139      5.595056
  H      -0.203607      0.198203      6.920262
  H      -1.292593      4.678359      7.087399
  H      -0.503434      3.606565      5.918368
  H      -2.248021      2.835208      8.322853
  H      -0.541277      2.360876      8.075224
  H      -4.856509      0.218976      8.239553
  H      -4.253733      1.855879      8.556609
  H      -2.806520     -0.502113      7.250959
  H      -2.331350      0.415165      8.697663
  C       0.199988     -1.153834     -2.044791
  C      -0.982197     -0.268657     -1.760348
  O      -1.320126      0.602451     -2.555981
  C      -1.790977     -0.445586     -0.494102
  C      -3.036644      0.192321     -0.475312
  C      -3.889812      0.112118      0.620424
  O      -5.086770      0.752870      0.585189
  C      -3.462597     -0.578605      1.787191
  C      -4.312207     -0.527177      2.978337
  O      -5.509516     -0.184724      2.896151
  C      -3.751413     -0.875741      4.358713
  C      -2.218859     -1.227849      1.767092
  C      -1.390831     -1.187858      0.647188
  O      -0.183522     -1.829463      0.638569
  C      -9.474352      9.282002      5.827800
  C      -9.383432      8.017610      5.024139
  O     -10.386127      7.614010      4.388229
  C      -8.143891      7.235604      5.005832
  C      -6.986596      7.647747      5.695116
  C      -5.841323      6.868291      5.735611
  O      -4.720074      7.261552      6.409713
  C      -5.823627      5.593214      5.089184
  C      -4.734465      4.667640      5.200177
  O      -4.861026      3.489275      4.662752
  C      -3.418670      4.898012      5.859215
  C      -6.974848      5.195585      4.370093
  C      -8.114296      5.987605      4.305564
  O      -9.177031      5.546791      3.613856
  C     -12.687784      5.497174      6.213455
  C     -11.499253      5.937992      7.035259
  O     -11.534625      7.015514      7.620643
  C     -10.260106      5.083356      7.125536
  C      -9.215048      5.638103      7.874139
  C      -7.977728      5.016542      8.011129
  O      -7.013639      5.639074      8.718678
  C      -7.761306      3.760468      7.367423
  C      -6.426996      3.161184      7.404537
  O      -5.500306      3.708321      8.040693
  C      -6.148325      1.871390      6.624412
  C      -8.818506      3.186056      6.642627
  C     -10.053328      3.817168      6.506412
  O     -10.962954      3.141480      5.748772
  H       1.016430     -0.929771     -1.342341
  H       0.534308     -0.974950     -3.072435
  H      -0.049552     -2.213647     -1.894575
  H      -3.340254      0.753288     -1.360258
  H      -5.567867      0.436642      1.418476
  H      -4.632762     -0.931783      5.025321
  H      -3.310096     -1.888295      4.335006
  H      -1.890670     -1.791133      2.643230
  H      -0.074503     -2.308068      1.480296
  H      -9.291696      9.070380      6.892670
  H      -8.720324     10.014037      5.500857
  H     -10.475558      9.709450      5.714010
  H      -6.992909      8.596058      6.236142
  H      -4.903777      8.106186      6.861580
  H      -2.925258      5.776454      5.394287
  H      -3.566248      5.179230      6.918844
  H      -6.991326      4.223958      3.878836
  H      -9.879675      6.274626      3.743194
  H     -12.404105      5.366494      5.155305
  H     -13.116029      4.555959      6.600633
  H     -13.462638      6.269558      6.266154
  H      -9.384730      6.605018      8.348532
  H      -6.213946      5.029238      8.653343
  H      -6.560626      1.981524      5.611996
  H      -6.738115      1.066066      7.107489
  H      -8.692192      2.228710      6.137635
  H     -11.794194      3.644251      5.681058
  N      -3.244303      2.058120      3.213613
  N      -3.891308      2.988414      2.335333
  H      -4.391217      2.489216      1.573993
  H      -4.595885      3.555536      2.862863
  H      -3.225416      3.634475      1.882619
97
Coordinates from ORCA-job orca E -6716.313674553392
  N      -2.778441      0.086065      4.860131
  Mo     -3.423101      1.989854      5.125769
  N      -4.757095      1.506358      6.547895
  C      -4.233764      1.026076      7.835020
  C      -2.811159      0.500295      7.716667
  N      -1.990247      1.391105      6.842512
  C      -0.878825      0.654663      6.195721
  C      -1.487773     -0.403784      5.278653
  C      -1.518112      2.596354      7.568252
  C      -1.388537      3.709663      6.546187
  N      -2.603045      3.685406      5.734980
  H      -0.804784     -0.578832      4.425271
  H      -1.585480     -1.374667      5.803907
  H      -0.298888      1.385712      5.616642
  H      -0.213349      0.207239      6.952852
  H      -1.279742      4.679853      7.054978
  H      -0.493501      3.576133      5.915418
  H      -2.290448      2.866045      8.300806
  H      -0.579724      2.380094      8.106446
  H      -4.870990      0.213069      8.231281
  H      -4.278954      1.850090      8.567147
  H      -2.811585     -0.499003      7.272850
  H      -2.346266      0.429965      8.713899
  C       0.202371     -1.139930     -2.058715
  C      -0.981137     -0.257194     -1.771107
  O      -1.326143      0.610057     -2.568087
  C      -1.786234     -0.438388     -0.504630
  C      -3.045456      0.173445     -0.491508
  C      -3.896204      0.085805      0.605072
  O      -5.107696      0.699690      0.563915
  C      -3.452561     -0.581144      1.779129
  C      -4.304733     -0.535281      2.970827
  O      -5.511585     -0.234037      2.883735
  C      -3.737511     -0.872972      4.353941
  C      -2.196338     -1.204382      1.765103
  C      -1.370367     -1.160047      0.643640
  O      -0.149721     -1.776084      0.641554
  C      -9.462345      9.277674      5.857006
  C      -9.374521      8.020040      5.042660
  O     -10.377982      7.624126      4.403712
  C      -8.135174      7.237310      5.014749
  C      -6.975754      7.645242      5.702398
  C      -5.831111      6.864350      5.736531
  O      -4.708563      7.253403      6.410255
  C      -5.817356      5.592124      5.085221
  C      -4.729882      4.662316      5.192557
  O      -4.862528      3.484577      4.660729
  C      -3.412434      4.889786      5.847933
  C      -6.970476      5.198869      4.367603
  C      -8.108787      5.992997      4.308098
  O      -9.172662      5.557056      3.615049
  C     -12.680627      5.507972      6.196065
  C     -11.502907      5.939502      7.037924
  O     -11.545237      7.010416      7.634728
  C     -10.262960      5.086269      7.129169
  C      -9.215496      5.645702      7.871054
  C      -7.976558      5.026735      8.005084
  O      -7.009903      5.654248      8.704791
  C      -7.760998      3.768387      7.365878
  C      -6.425839      3.171035      7.398797
  O      -5.497641      3.719874      8.031079
  C      -6.149509      1.878767      6.621761
  C      -8.820867      3.188810      6.649214
  C     -10.057328      3.817035      6.516435
  O     -10.971892      3.133688      5.771695
  H       1.025839     -0.901049     -1.369554
  H       0.523767     -0.972197     -3.092338
  H      -0.038495     -2.199035     -1.891429
  H      -3.361764      0.719046     -1.381527
  H      -5.584765      0.377110      1.394939
  H      -4.619442     -0.928084      5.020202
  H      -3.299706     -1.887163      4.330578
  H      -1.855280     -1.749252      2.647895
  H      -0.030962     -2.242695      1.488604
  H      -9.261879      9.062051      6.917577
  H      -8.717979     10.016135      5.522138
  H     -10.467598      9.699611      5.760163
  H      -6.979740      8.591142      6.247457
  H      -4.891061      8.095031      6.868129
  H      -2.925082      5.777521      5.395308
  H      -3.559521      5.154704      6.912025
  H      -6.989142      4.229440      3.872131
  H      -9.874085      6.284729      3.747611
  H     -12.379232      5.361675      5.145160
  H     -13.128989      4.576752      6.584963
  H     -13.446228      6.290532      6.228356
  H      -9.385094      6.613979      8.342614
  H      -6.209299      5.046102      8.638004
  H      -6.560392      1.988218      5.608723
  H      -6.742666      1.076201      7.105421
  H      -8.696034      2.228404      6.149836
  H     -11.802860      3.636519      5.702874
  N      -3.281592      2.018551      3.203509
  N      -3.922607      2.953613      2.324328
  H      -4.431966      2.454062      1.569234
  H      -4.615913      3.538121      2.844646
  H      -3.247787      3.580572      1.858319
97
Coordinates from ORCA-job orca E -6716.314140892500
  N      -2.764147      0.087131      4.854840
  Mo     -3.426496      1.980565      5.124041
  N      -4.757333      1.510901      6.556198
  C      -4.244749      1.026666      7.845315
  C      -2.819738      0.506801      7.733760
  N      -2.002196      1.394045      6.855731
  C      -0.885537      0.655547      6.221440
  C      -1.487641     -0.409932      5.309436
  C      -1.540717      2.609598      7.569326
  C      -1.383929      3.701915      6.528164
  N      -2.591462      3.681205      5.703515
  H      -0.790629     -0.602680      4.471501
  H      -1.604228     -1.372587      5.845062
  H      -0.304236      1.381959      5.638242
  H      -0.223099      0.215112      6.985309
  H      -1.263709      4.679769      7.019021
  H      -0.486237      3.542466      5.908224
  H      -2.329444      2.897507      8.277263
  H      -0.616286      2.400915      8.134533
  H      -4.882019      0.208451      8.230788
  H      -4.299427      1.845298      8.582636
  H      -2.815547     -0.496129      7.297937
  H      -2.355936      0.444263      8.732167
  C       0.205190     -1.121830     -2.074429
  C      -0.985674     -0.248196     -1.787864
  O      -1.337632      0.615688     -2.585702
  C      -1.784264     -0.431732     -0.519309
  C      -3.058095      0.150502     -0.510760
  C      -3.903636      0.056450      0.588649
  O      -5.130817      0.640573      0.542802
  C      -3.441083     -0.582874      1.770421
  C      -4.295333     -0.544903      2.963223
  O      -5.511127     -0.287334      2.871641
  C      -3.722282     -0.872698      4.348634
  C      -2.171229     -1.176258      1.761481
  C      -1.349194     -1.127790      0.636906
  O      -0.113882     -1.714120      0.640660
  C      -9.448113      9.278534      5.881726
  C      -9.363487      8.027036      5.057749
  O     -10.367689      7.637769      4.416727
  C      -8.125230      7.241946      5.022655
  C      -6.963253      7.645306      5.707881
  C      -5.820241      6.861382      5.736987
  O      -4.695960      7.245702      6.409834
  C      -5.812304      5.591081      5.082866
  C      -4.727233      4.655819      5.187122
  O      -4.867551      3.478112      4.663582
  C      -3.407476      4.880331      5.837562
  C      -6.967974      5.202359      4.367748
  C      -8.104057      6.000109      4.312073
  O      -9.170248      5.569382      3.619236
  C     -12.668714      5.520414      6.168950
  C     -11.503233      5.942345      7.032384
  O     -11.555324      7.004443      7.643833
  C     -10.264034      5.088819      7.129463
  C      -9.216617      5.651277      7.869277
  C      -7.977395      5.033259      8.005236
  O      -7.011205      5.662975      8.703725
  C      -7.761038      3.773452      7.369424
  C      -6.425418      3.177374      7.401538
  O      -5.495474      3.730554      8.027269
  C      -6.149777      1.883904      6.625863
  C      -8.821330      3.190200      6.656428
  C     -10.058597      3.816440      6.523512
  O     -10.976028      3.126260      5.788630
  H       1.032581     -0.861977     -1.397655
  H       0.514905     -0.965484     -3.113390
  H      -0.020937     -2.180977     -1.888759
  H      -3.389692      0.677225     -1.406509
  H      -5.600875      0.312024      1.373996
  H      -4.604623     -0.929757      5.014463
  H      -3.285390     -1.887334      4.323964
  H      -1.814460     -1.699055      2.651363
  H       0.017371     -2.165379      1.494104
  H      -9.232254      9.059236      6.938286
  H      -8.712184     10.022538      5.540248
  H     -10.456580      9.695796      5.799628
  H      -6.963644      8.589713      6.255397
  H      -4.876134      8.085174      6.872535
  H      -2.925630      5.776529      5.396994
  H      -3.554150      5.129352      6.905784
  H      -6.990368      4.234164      3.870010
  H      -9.868964      6.298443      3.753634
  H     -12.349087      5.359728      5.125822
  H     -13.137384      4.599068      6.557795
  H     -13.424696      6.312764      6.181100
  H      -9.386936      6.620735      8.338096
  H      -6.210721      5.054595      8.640299
  H      -6.559699      1.993242      5.612474
  H      -6.745017      1.083008      7.109677
  H      -8.696764      2.227287      6.161915
  H     -11.806256      3.629609      5.715917
  N      -3.329246      1.979098      3.197058
  N      -3.967110      2.917129      2.317091
  H      -4.484872      2.414992      1.568897
  H      -4.649771      3.517197      2.830578
  H      -3.284626      3.526414      1.839328
97
Coordinates from ORCA-job orca E -6716.314607244949
  N      -2.753157      0.088146      4.848053
  Mo     -3.433455      1.972432      5.121735
  N      -4.758646      1.515828      6.565922
  C      -4.256255      1.030739      7.857600
  C      -2.829821      0.515854      7.751604
  N      -2.016109      1.397758      6.867392
  C      -0.895749      0.655192      6.245752
  C      -1.492407     -0.416742      5.339421
  C      -1.562214      2.623962      7.566209
  C      -1.380158      3.694280      6.506108
  N      -2.582723      3.677915      5.671770
  H      -0.781453     -0.628851      4.518023
  H      -1.629859     -1.370402      5.885301
  H      -0.311716      1.375590      5.658199
  H      -0.237029      0.221195      7.016532
  H      -1.245397      4.679173      6.978492
  H      -0.482371      3.508154      5.894691
  H      -2.364668      2.930429      8.250828
  H      -0.650970      2.423101      8.155578
  H      -4.893904      0.209023      8.235011
  H      -4.318889      1.845796      8.598156
  H      -2.822944     -0.490790      7.324061
  H      -2.365283      0.461154      8.750302
  C       0.218088     -1.112295     -2.091122
  C      -0.978692     -0.245540     -1.806805
  O      -1.342819      0.606564     -2.612025
  C      -1.772530     -0.429305     -0.536966
  C      -3.061383      0.120492     -0.536672
  C      -3.903079      0.022189      0.564557
  O      -5.146547      0.573318      0.510766
  C      -3.423702     -0.584660      1.756192
  C      -4.282475     -0.553622      2.948165
  O      -5.505640     -0.339123      2.849005
  C      -3.708363     -0.872340      4.337018
  C      -2.139818     -1.145433      1.756142
  C      -1.319765     -1.094668      0.629815
  O      -0.069301     -1.648244      0.643492
  C      -9.431370      9.285650      5.912670
  C      -9.352878      8.039497      5.080189
  O     -10.359834      7.656860      4.440427
  C      -8.116941      7.249995      5.037544
  C      -6.950787      7.649035      5.717304
  C      -5.809818      6.861439      5.740181
  O      -4.682131      7.241838      6.408763
  C      -5.809925      5.592295      5.084907
  C      -4.727461      4.650892      5.184242
  O      -4.877394      3.473479      4.669581
  C      -3.404397      4.871677      5.827772
  C      -6.970124      5.207406      4.375977
  C      -8.103699      6.009228      4.325412
  O      -9.173999      5.583117      3.635996
  C     -12.658515      5.533326      6.144323
  C     -11.506314      5.943826      7.030750
  O     -11.566242      6.998767      7.653490
  C     -10.267396      5.090464      7.131809
  C      -9.219104      5.656572      7.867622
  C      -7.979047      5.040079      8.003221
  O      -7.011159      5.673856      8.695739
  C      -7.762838      3.778505      7.371376
  C      -6.426929      3.183486      7.402993
  O      -5.497750      3.736569      8.029693
  C      -6.151411      1.888212      6.629968
  C      -8.824075      3.191514      6.662867
  C     -10.062476      3.815458      6.531613
  O     -10.983591      3.118490      5.807773
  H       1.051050     -0.828102     -1.431235
  H       0.513165     -0.973599     -3.136856
  H       0.007176     -2.169768     -1.880585
  H      -3.407172      0.624234     -1.440187
  H      -5.610023      0.238162      1.342103
  H      -4.592864     -0.933445      4.999796
  H      -3.270609     -1.886659      4.310793
  H      -1.768315     -1.641831      2.655057
  H       0.073116     -2.080350      1.504983
  H      -9.200823      9.062900      6.965139
  H      -8.702381     10.033462      5.564493
  H     -10.441966      9.700265      5.845028
  H      -6.945640      8.592989      6.265434
  H      -4.858714      8.079863      6.875446
  H      -2.927947      5.776271      5.399888
  H      -3.550035      5.104033      6.900210
  H      -6.998062      4.239468      3.877993
  H      -9.868853      6.315020      3.771415
  H     -12.320311      5.357368      5.109817
  H     -13.149470      4.623088      6.532100
  H     -13.402828      6.336640      6.135419
  H      -9.389269      6.627812      8.332752
  H      -6.209144      5.068126      8.629399
  H      -6.559448      1.996614      5.615793
  H      -6.748778      1.088881      7.113803
  H      -8.700110      2.226169      6.173063
  H     -11.813326      3.622186      5.732306
  N      -3.385833      1.939542      3.193553
  N      -4.021808      2.877355      2.311203
  H      -4.547238      2.369861      1.571240
  H      -4.694441      3.492760      2.816764
  H      -3.332308      3.468825      1.821591
97
Coordinates from ORCA-job orca E -6716.315051602289
  N      -2.748612      0.083975      4.842162
  Mo     -3.447578      1.958904      5.121600
  N      -4.761130      1.516316      6.582073
  C      -4.263590      1.033439      7.875613
  C      -2.836263      0.522499      7.770395
  N      -2.029682      1.397773      6.875875
  C      -0.907995      0.650649      6.263445
  C      -1.502293     -0.427902      5.365114
  C      -1.579627      2.634781      7.556909
  C      -1.379179      3.682378      6.477350
  N      -2.580693      3.668943      5.639255
  H      -0.780584     -0.659276      4.558383
  H      -1.658807     -1.372357      5.921154
  H      -0.322933      1.364539      5.669352
  H      -0.250444      0.223223      7.038932
  H      -1.228213      4.674013      6.930111
  H      -0.484792      3.470456      5.870206
  H      -2.390974      2.958951      8.223007
  H      -0.677929      2.442798      8.163954
  H      -4.900509      0.209769      8.249915
  H      -4.330699      1.847083      8.617175
  H      -2.829170     -0.488035      7.351635
  H      -2.367106      0.476119      8.767481
  C       0.243166     -1.087588     -2.098448
  C      -0.969222     -0.238725     -1.824843
  O      -1.347069      0.598467     -2.639546
  C      -1.759170     -0.422960     -0.554297
  C      -3.065048      0.086570     -0.564923
  C      -3.903781     -0.017528      0.537337
  O      -5.165033      0.493967      0.473180
  C      -3.407572     -0.586778      1.740223
  C      -4.272317     -0.566247      2.930152
  O      -5.502466     -0.402496      2.821710
  C      -3.698924     -0.877218      4.322434
  C      -2.107226     -1.106548      1.751739
  C      -1.287543     -1.050984      0.624922
  O      -0.019588     -1.563274      0.651025
  C      -9.406549      9.305169      5.932896
  C      -9.337324      8.062510      5.094414
  O     -10.345622      7.691732      4.450781
  C      -8.106411      7.264224      5.047520
  C      -6.936075      7.655364      5.723711
  C      -5.799827      6.860339      5.742717
  O      -4.668306      7.233613      6.408101
  C      -5.811194      5.591765      5.087686
  C      -4.733415      4.642099      5.183063
  O      -4.895035      3.464107      4.679997
  C      -3.405408      4.858754      5.816203
  C      -6.975897      5.214105      4.383099
  C      -8.103833      6.024184      4.334463
  O      -9.178202      5.606298      3.646307
  C     -12.646086      5.542720      6.120213
  C     -11.505986      5.946489      7.025286
  O     -11.573336      6.997039      7.654443
  C     -10.268783      5.091983      7.135546
  C      -9.219422      5.663160      7.865978
  C      -7.979755      5.046569      8.005415
  O      -7.011582      5.683503      8.694712
  C      -7.764338      3.781272      7.381012
  C      -6.428060      3.187453      7.411712
  O      -5.495959      3.747571      8.027538
  C      -6.154407      1.888007      6.644503
  C      -8.827237      3.188709      6.679646
  C     -10.066166      3.811082      6.547590
  O     -10.991779      3.105188      5.838231
  H       1.074844     -0.769644     -1.452465
  H       0.528099     -0.966879     -3.149228
  H       0.056519     -2.143907     -1.861603
  H      -3.425664      0.562557     -1.477585
  H      -5.620445      0.152598      1.305990
  H      -4.585973     -0.945835      4.981114
  H      -3.257738     -1.890074      4.293089
  H      -1.720402     -1.571774      2.660777
  H       0.135031     -1.972516      1.521478
  H      -9.168085      9.079012      6.982674
  H      -8.678487     10.052189      5.580945
  H     -10.416413      9.722816      5.873893
  H      -6.923091      8.599279      6.271670
  H      -4.838767      8.071560      6.877167
  H      -2.933463      5.769576      5.398003
  H      -3.546978      5.076733      6.892581
  H      -7.011728      4.246362      3.885254
  H      -9.866548      6.343828      3.780666
  H     -12.291640      5.346364      5.095139
  H     -13.158692      4.645986      6.511715
  H     -13.378003      6.356704      6.087762
  H      -9.388639      6.637852      8.324115
  H      -6.210456      5.076269      8.633704
  H      -6.564226      1.992343      5.630747
  H      -6.751399      1.091245      7.132923
  H      -8.704761      2.219099      6.198037
  H     -11.821261      3.608710      5.759541
  N      -3.456597      1.896061      3.193245
  N      -4.094551      2.831607      2.308991
  H      -4.627679      2.317521      1.578668
  H      -4.757378      3.459909      2.808966
  H      -3.400859      3.407689      1.807709
97
Coordinates from ORCA-job orca E -6716.315517406636
  N      -2.750690      0.075098      4.835207
  Mo     -3.468615      1.941201      5.120885
  N      -4.766446      1.514582      6.601383
  C      -4.271055      1.038694      7.897302
  C      -2.843825      0.530062      7.790655
  N      -2.045671      1.395369      6.881509
  C      -0.925116      0.640708      6.277502
  C      -1.519706     -0.444318      5.389102
  C      -1.595307      2.643942      7.540260
  C      -1.380456      3.666592      6.439464
  N      -2.583925      3.655741      5.602351
  H      -0.788520     -0.696881      4.597287
  H      -1.696276     -1.378567      5.955736
  H      -0.338450      1.346028      5.675148
  H      -0.268291      0.219774      7.057235
  H      -1.210352      4.664821      6.870350
  H      -0.492492      3.427610      5.833727
  H      -2.411959      2.986697      8.190827
  H      -0.700666      2.461568      8.160815
  H      -4.907272      0.215373      8.273450
  H      -4.339822      1.854125      8.636689
  H      -2.838979     -0.485164      7.382798
  H      -2.367313      0.493647      8.784803
  C       0.287144     -1.055055     -2.098288
  C      -0.946599     -0.231227     -1.842315
  O      -1.341032      0.584064     -2.671452
  C      -1.735320     -0.415217     -0.572532
  C      -3.059721      0.045118     -0.599404
  C      -3.898095     -0.065302      0.501885
  O      -5.179043      0.396145      0.421779
  C      -3.387214     -0.588842      1.718835
  C      -4.261680     -0.581662      2.903913
  O      -5.496909     -0.472359      2.781985
  C      -3.693699     -0.886050      4.300975
  C      -2.068894     -1.058782      1.747230
  C      -1.246346     -0.997465      0.622363
  O       0.040531     -1.459652      0.666286
  C      -9.380232      9.327682      5.953931
  C      -9.324025      8.085818      5.113364
  O     -10.337391      7.723009      4.474198
  C      -8.098945      7.277711      5.060743
  C      -6.921440      7.663046      5.726776
  C      -5.790307      6.860032      5.740399
  O      -4.652181      7.228299      6.396523
  C      -5.816325      5.589729      5.090319
  C      -4.743892      4.630998      5.180738
  O      -4.920294      3.451591      4.692987
  C      -3.409044      4.843159      5.799120
  C      -6.988882      5.216955      4.397118
  C      -8.111029      6.035403      4.352285
  O      -9.192869      5.623408      3.672258
  C     -12.630668      5.562766      6.100872
  C     -11.502722      5.956429      7.025587
  O     -11.577182      7.000489      7.664422
  C     -10.268435      5.098922      7.143673
  C      -9.217034      5.672919      7.868875
  C      -7.978230      5.054840      8.010143
  O      -7.007426      5.694807      8.692900
  C      -7.765949      3.785640      7.392803
  C      -6.430607      3.190062      7.423760
  O      -5.496846      3.751402      8.035738
  C      -6.160222      1.885663      6.663233
  C      -8.831350      3.190144      6.697611
  C     -10.069815      3.813120      6.565513
  O     -11.000885      3.101279      5.869312
  H       1.112852     -0.694982     -1.466852
  H       0.564239     -0.956319     -3.153494
  H       0.131221     -2.108744     -1.830254
  H      -3.434187      0.486329     -1.523859
  H      -5.625864      0.048779      1.256655
  H      -4.585104     -0.964532      4.952577
  H      -3.247674     -1.896830      4.268076
  H      -1.668213     -1.486149      2.668726
  H       0.205767     -1.841264      1.547249
  H      -9.129525      9.101311      7.000628
  H      -8.654565     10.072777      5.592894
  H     -10.389480      9.748278      5.906512
  H      -6.897787      8.609080      6.270644
  H      -4.814295      8.068058      6.865322
  H      -2.940936      5.758463      5.387851
  H      -3.543873      5.049264      6.879122
  H      -7.035507      4.247173      3.904092
  H      -9.873296      6.368057      3.804703
  H     -12.260732      5.347514      5.085411
  H     -13.166343      4.679871      6.493346
  H     -13.348264      6.388251      6.046651
  H      -9.383398      6.651284      8.320168
  H      -6.206195      5.088047      8.630830
  H      -6.572545      1.985056      5.650120
  H      -6.756653      1.092087      7.157433
  H      -8.711911      2.216593      6.223265
  H     -11.829377      3.606153      5.788304
  N      -3.542316      1.845631      3.196425
  N      -4.184535      2.775643      2.309010
  H      -4.727371      2.252591      1.591696
  H      -4.835869      3.418383      2.803366
  H      -3.487973      3.334355      1.792661
97
Coordinates from ORCA-job orca E -6716.316061875813
  N      -2.758285      0.063730      4.826721
  Mo     -3.495479      1.921982      5.124401
  N      -4.770493      1.511299      6.629590
  C      -4.272353      1.046528      7.927332
  C      -2.846823      0.536574      7.813502
  N      -2.059799      1.389340      6.885554
  C      -0.943656      0.624672      6.286800
  C      -1.541569     -0.463756      5.406538
  C      -1.603066      2.648689      7.519422
  C      -1.382189      3.647651      6.398247
  N      -2.593293      3.640151      5.571815
  H      -0.803577     -0.735140      4.627143
  H      -1.736597     -1.389195      5.980915
  H      -0.353485      1.320289      5.677008
  H      -0.288129      0.206778      7.069346
  H      -1.189152      4.650996      6.807200
  H      -0.505844      3.382738      5.787090
  H      -2.419420      3.008805      8.161357
  H      -0.710527      2.475217      8.145671
  H      -4.908186      0.226687      8.311329
  H      -4.337263      1.866831      8.661565
  H      -2.848715     -0.483316      7.416580
  H      -2.358183      0.509267      8.802163
  C       0.337742     -1.022717     -2.094645
  C      -0.919148     -0.226829     -1.861500
  O      -1.333287      0.556722     -2.711602
  C      -1.708238     -0.407081     -0.593069
  C      -3.049801      0.000962     -0.638347
  C      -3.888782     -0.112565      0.461578
  O      -5.188433      0.294478      0.362546
  C      -3.366853     -0.585990      1.693791
  C      -4.251872     -0.593351      2.873518
  O      -5.490254     -0.538012      2.736876
  C      -3.692177     -0.897159      4.274461
  C      -2.031890     -1.002688      1.741057
  C      -1.204922     -0.937564      0.619149
  O       0.099476     -1.346253      0.683496
  C      -9.348599      9.361863      5.967603
  C      -9.306018      8.120213      5.125873
  O     -10.322754      7.768445      4.487065
  C      -8.088675      7.299105      5.071672
  C      -6.904836      7.676535      5.729834
  C      -5.780459      6.863297      5.740984
  O      -4.636334      7.224901      6.389543
  C      -5.822543      5.591044      5.097052
  C      -4.757419      4.621058      5.184452
  O      -4.951218      3.439970      4.715151
  C      -3.415189      4.827328      5.786706
  C      -7.002228      5.224948      4.413370
  C      -8.116558      6.054183      4.368762
  O      -9.205237      5.649803      3.694982
  C     -12.618685      5.569741      6.082611
  C     -11.501766      5.960391      7.022213
  O     -11.582128      7.003131      7.662164
  C     -10.268718      5.102686      7.149535
  C      -9.216210      5.681954      7.868864
  C      -7.978430      5.062613      8.015574
  O      -7.007201      5.705369      8.695120
  C      -7.767967      3.788570      7.407778
  C      -6.433254      3.192216      7.441352
  O      -5.496636      3.761187      8.041642
  C      -6.165430      1.880000      6.692555
  C      -8.834787      3.188315      6.718629
  C     -10.072880      3.811092      6.584077
  O     -11.008657      3.092194      5.901490
  H       1.154676     -0.615082     -1.480866
  H       0.608207     -0.952046     -3.153879
  H       0.215246     -2.070563     -1.789469
  H      -3.435962      0.402542     -1.575930
  H      -5.625602     -0.055664      1.202392
  H      -4.587821     -0.988604      4.918187
  H      -3.238884     -1.904616      4.234845
  H      -1.619604     -1.387027      2.676152
  H       0.272913     -1.696738      1.575720
  H      -9.095062      9.133545      7.013067
  H      -8.618699     10.101276      5.603439
  H     -10.354533      9.790812      5.924148
  H      -6.869631      8.625038      6.268717
  H      -4.789288      8.067134      6.856989
  H      -2.948694      5.745344      5.381249
  H      -3.543099      5.023430      6.869966
  H      -7.060810      4.252673      3.926508
  H      -9.876262      6.403177      3.823172
  H     -12.235959      5.330496      5.077620
  H     -13.175251      4.702551      6.481240
  H     -13.322417      6.405127      6.003648
  H      -9.380786      6.664456      8.311736
  H      -6.206937      5.096980      8.638173
  H      -6.582607      1.969517      5.680702
  H      -6.758491      1.090579      7.197255
  H      -8.717340      2.210165      6.253326
  H     -11.835128      3.599445      5.814189
  N      -3.644144      1.798374      3.209072
  N      -4.292947      2.717899      2.316214
  H      -4.845019      2.181737      1.614469
  H      -4.932815      3.375597      2.803309
  H      -3.593930      3.257477      1.783610
97
Coordinates from ORCA-job orca E -6716.316665949352
  N      -2.763108      0.046350      4.829728
  Mo     -3.521569      1.896735      5.138229
  N      -4.771954      1.503049      6.667887
  C      -4.269332      1.056272      7.969131
  C      -2.847044      0.541540      7.848090
  N      -2.070357      1.378913      6.899792
  C      -0.959637      0.601802      6.307437
  C      -1.561420     -0.489532      5.434845
  C      -1.604254      2.648905      7.506440
  C      -1.382586      3.623593      6.364445
  N      -2.603243      3.618478      5.552822
  H      -0.816979     -0.780807      4.668554
  H      -1.776336     -1.405616      6.016754
  H      -0.363814      1.286499      5.691041
  H      -0.306944      0.185952      7.093563
  H      -1.166052      4.631584      6.749956
  H      -0.520025      3.332935      5.745879
  H      -2.416746      3.026135      8.143722
  H      -0.710567      2.484218      8.133581
  H      -4.906035      0.244228      8.367500
  H      -4.326803      1.886595      8.692615
  H      -2.858121     -0.483097      7.462526
  H      -2.345721      0.523129      8.830700
  C       0.370453     -0.964696     -2.100946
  C      -0.914959     -0.208670     -1.888772
  O      -1.349808      0.546006     -2.754647
  C      -1.698749     -0.386777     -0.617892
  C      -3.055988     -0.034234     -0.673989
  C      -3.890354     -0.153041      0.428623
  O      -5.207341      0.195997      0.318517
  C      -3.353268     -0.576344      1.671945
  C      -4.241667     -0.601788      2.851082
  O      -5.482053     -0.594811      2.705724
  C      -3.685162     -0.912378      4.251600
  C      -2.002720     -0.936057      1.730502
  C      -1.176808     -0.864432      0.607818
  O       0.143984     -1.215844      0.684887
  C      -9.314413      9.394952      5.963031
  C      -9.285159      8.149763      5.125856
  O     -10.305041      7.805806      4.488887
  C      -8.075006      7.316389      5.073246
  C      -6.885557      7.688687      5.723166
  C      -5.767527      6.865878      5.735386
  O      -4.618230      7.222906      6.376631
  C      -5.824535      5.589919      5.101566
  C      -4.767494      4.608550      5.190915
  O      -4.979244      3.424760      4.744113
  C      -3.418602      4.808638      5.777973
  C      -7.010536      5.227874      4.427532
  C      -8.117448      6.066934      4.379596
  O      -9.212214      5.667492      3.712639
  C     -12.600910      5.576623      6.049505
  C     -11.496380      5.964452      7.005314
  O     -11.586924      7.002739      7.650726
  C     -10.265589      5.105545      7.146201
  C      -9.214115      5.689388      7.863153
  C      -7.977928      5.068356      8.018765
  O      -7.006866      5.715244      8.694529
  C      -7.768538      3.788729      7.422324
  C      -6.435365      3.189812      7.464506
  O      -5.499214      3.761872      8.062529
  C      -6.168568      1.868692      6.730311
  C      -8.834836      3.184522      6.735440
  C     -10.071531      3.808147      6.593887
  O     -11.009987      3.083079      5.921512
  H       1.173264     -0.506099     -1.504479
  H       0.635622     -0.917299     -3.162904
  H       0.288984     -2.006043     -1.762080
  H      -3.456932      0.326942     -1.621731
  H      -5.628911     -0.156434      1.167486
  H      -4.582982     -1.024261      4.888604
  H      -3.220893     -1.914332      4.197752
  H      -1.575820     -1.276207      2.675967
  H       0.328830     -1.535700      1.586290
  H      -9.060187      9.168581      7.008725
  H      -8.578930     10.126613      5.594433
  H     -10.316517      9.832960      5.919865
  H      -6.839905      8.641041      6.254509
  H      -4.762491      8.069368      6.839229
  H      -2.950154      5.726123      5.375072
  H      -3.541343      4.999940      6.863329
  H      -7.080580      4.251244      3.950897
  H      -9.874124      6.429926      3.833547
  H     -12.205334      5.317927      5.054579
  H     -13.176481      4.722850      6.450498
  H     -13.292198      6.420049      5.948323
  H      -9.377141      6.676772      8.295708
  H      -6.205925      5.107545      8.639701
  H      -6.589359      1.946044      5.719206
  H      -6.757913      1.083932      7.246422
  H      -8.718627      2.201561      6.279955
  H     -11.834200      3.592753      5.826159
  N      -3.745614      1.744460      3.237712
  N      -4.399419      2.649517      2.335696
  H      -4.963155      2.097714      1.653556
  H      -5.025323      3.325478      2.814193
  H      -3.697411      3.166440      1.785080
97
Coordinates from ORCA-job orca E -6716.317255739455
  N      -2.769216      0.026078      4.838907
  Mo     -3.549975      1.866783      5.157799
  N      -4.773619      1.488777      6.710962
  C      -4.263056      1.062039      8.015224
  C      -2.844110      0.542968      7.885509
  N      -2.079033      1.365956      6.917073
  C      -0.974167      0.577809      6.328972
  C      -1.581202     -0.517271      5.465680
  C      -1.603714      2.645698      7.496439
  C      -1.385984      3.596291      6.333734
  N      -2.616931      3.591541      5.538099
  H      -0.832639     -0.828664      4.711270
  H      -1.814726     -1.423459      6.055792
  H      -0.375058      1.252400      5.704778
  H      -0.321911      0.164778      7.117050
  H      -1.148838      4.608650      6.695272
  H      -0.537487      3.281766      5.707815
  H      -2.410228      3.038746      8.131877
  H      -0.706388      2.490227      8.120878
  H      -4.899340      0.258710      8.430997
  H      -4.311828      1.903832      8.725890
  H      -2.864038     -0.485863      7.510419
  H      -2.329839      0.532859      8.861586
  C       0.394753     -0.890361     -2.111582
  C      -0.915914     -0.174125     -1.913816
  O      -1.379750      0.541198     -2.797921
  C      -1.693633     -0.355085     -0.640353
  C      -3.065383     -0.064732     -0.705619
  C      -3.894823     -0.193139      0.399689
  O      -5.227199      0.092330      0.280542
  C      -3.342628     -0.564132      1.652649
  C      -4.232360     -0.610048      2.832074
  O      -5.472705     -0.658811      2.678282
  C      -3.676276     -0.930050      4.230482
  C      -1.977334     -0.860296      1.720677
  C      -1.153304     -0.778153      0.597069
  O       0.182532     -1.066094      0.684756
  C      -9.273940      9.435375      5.942017
  C      -9.259845      8.183353      5.114527
  O     -10.283377      7.845762      4.480910
  C      -8.059364      7.334442      5.069258
  C      -6.863962      7.700801      5.710744
  C      -5.754256      6.866115      5.727184
  O      -4.598774      7.217785      6.359775
  C      -5.828353      5.584813      5.107521
  C      -4.780327      4.592053      5.200903
  O      -5.009143      3.405367      4.777368
  C      -3.424166      4.786170      5.770785
  C      -7.021311      5.227220      4.444025
  C      -8.118938      6.078129      4.389826
  O      -9.220717      5.683786      3.731248
  C     -12.577032      5.584169      6.008010
  C     -11.487690      5.967025      6.983560
  O     -11.584624      7.005733      7.627004
  C     -10.260208      5.106107      7.140289
  C      -9.209600      5.694969      7.854214
  C      -7.975894      5.071357      8.021224
  O      -7.005528      5.721706      8.694617
  C      -7.768419      3.784871      7.439003
  C      -6.437025      3.183222      7.491321
  O      -5.499172      3.763932      8.078236
  C      -6.171967      1.851480      6.775064
  C      -8.834413      3.176134      6.755308
  C     -10.068891      3.801628      6.604025
  O     -11.009429      3.070772      5.940881
  H       1.184429     -0.381691     -1.538505
  H       0.650442     -0.868408     -3.176787
  H       0.354972     -1.921990     -1.737609
  H      -3.480668      0.254584     -1.662167
  H      -5.631468     -0.262081      1.139136
  H      -4.575250     -1.068612      4.860219
  H      -3.197081     -1.923998      4.158670
  H      -1.536493     -1.155084      2.674877
  H       0.378938     -1.355246      1.594049
  H      -9.020258      9.214738      6.989067
  H      -8.531131     10.156153      5.566678
  H     -10.271170      9.884258      5.896422
  H      -6.805913      8.658541      6.231184
  H      -4.731785      8.070843      6.813567
  H      -2.953105      5.701190      5.366732
  H      -3.539333      4.975776      6.857850
  H      -7.104997      4.245078      3.981077
  H      -9.872475      6.456030      3.843943
  H     -12.166112      5.302079      5.025920
  H     -13.177028      4.747827      6.410356
  H     -13.251231      6.437807      5.879959
  H      -9.370539      6.687903      8.274778
  H      -6.205802      5.111729      8.647573
  H      -6.598315      1.913962      5.765536
  H      -6.755984      1.072618      7.305772
  H      -8.720043      2.187530      6.311614
  H     -11.831629      3.582337      5.837760
  N      -3.847724      1.685266      3.274275
  N      -4.508897      2.575203      2.364289
  H      -5.085115      2.009282      1.703598
  H      -5.120460      3.267146      2.837366
  H      -3.807077      3.071742      1.795227
97
Coordinates from ORCA-job orca E -6716.317892595385
  N      -2.783786      0.000031      4.847512
  Mo     -3.584423      1.832156      5.176865
  N      -4.778549      1.471236      6.754529
  C      -4.256625      1.067778      8.061112
  C      -2.842208      0.542076      7.920713
  N      -2.089534      1.348621      6.930254
  C      -0.992857      0.547629      6.344713
  C      -1.607872     -0.550420      5.491567
  C      -1.601752      2.636992      7.480401
  C      -1.393114      3.563744      6.297146
  N      -2.636729      3.558856      5.522325
  H      -0.858137     -0.881690      4.746742
  H      -1.858400     -1.446582      6.089866
  H      -0.390290      1.211087      5.712080
  H      -0.340624      0.136467      7.133874
  H      -1.135863      4.579737      6.634247
  H      -0.560658      3.226506      5.661835
  H      -2.398644      3.046032      8.117892
  H      -0.697769      2.489687      8.097248
  H      -4.892165      0.275745      8.498554
  H      -4.293708      1.923182      8.756044
  H      -2.872849     -0.491007      7.557137
  H      -2.313498      0.540388      8.889131
  C       0.433928     -0.799343     -2.107469
  C      -0.908481     -0.136887     -1.934101
  O      -1.396221      0.538130     -2.836872
  C      -1.683665     -0.319800     -0.659976
  C      -3.067650     -0.098276     -0.737912
  C      -3.895090     -0.236723      0.368000
  O      -5.240172     -0.022787      0.235679
  C      -3.332816     -0.549847      1.632094
  C      -4.226096     -0.618829      2.810033
  O      -5.463745     -0.724358      2.644120
  C      -3.672783     -0.953202      4.205896
  C      -1.954842     -0.776333      1.712581
  C      -1.130026     -0.682585      0.590308
  O       0.218455     -0.900605      0.691441
  C      -9.228444      9.479902      5.911014
  C      -9.233594      8.218165      5.098110
  O     -10.262298      7.887542      4.469935
  C      -8.044126      7.352441      5.059943
  C      -6.841370      7.712456      5.690552
  C      -5.741185      6.864733      5.711435
  O      -4.577937      7.210756      6.332531
  C      -5.834767      5.577130      5.109098
  C      -4.796910      4.572480      5.207646
  O      -5.043730      3.382631      4.809538
  C      -3.432916      4.760208      5.758706
  C      -7.036023      5.224395      4.458499
  C      -8.123166      6.088293      4.397446
  O      -9.232928      5.699424      3.748940
  C     -12.555646      5.591021      5.982964
  C     -11.475684      5.974311      6.969212
  O     -11.577407      7.014234      7.609656
  C     -10.252194      5.110709      7.140732
  C      -9.200238      5.704489      7.848303
  C      -7.969264      5.077451      8.024650
  O      -6.997040      5.731966      8.691151
  C      -7.766579      3.782981      7.458448
  C      -6.437683      3.176982      7.519062
  O      -5.497426      3.762659      8.097151
  C      -6.177899      1.833130      6.822958
  C      -8.834598      3.169971      6.781346
  C     -10.066393      3.798467      6.622062
  O     -11.011360      3.062585      5.970758
  H       1.198356     -0.235761     -1.551613
  H       0.690713     -0.799938     -3.172708
  H       0.440952     -1.818905     -1.700113
  H      -3.493307      0.173916     -1.704415
  H      -5.627953     -0.375445      1.104872
  H      -4.572903     -1.122461      4.825959
  H      -3.175382     -1.936640      4.114028
  H      -1.504175     -1.021771      2.676118
  H       0.423398     -1.156156      1.608856
  H      -8.976422      9.267790      6.960270
  H      -8.475929     10.185839      5.526926
  H     -10.219141      9.942701      5.860968
  H      -6.768949      8.676225      6.197990
  H      -4.697568      8.071573      6.775260
  H      -2.957961      5.670380      5.349586
  H      -3.538756      4.952237      6.846815
  H      -7.135496      4.236189      4.011885
  H      -9.872922      6.482844      3.851467
  H     -12.136153      5.284140      5.012142
  H     -13.175260      4.772173      6.391895
  H     -13.214780      6.452508      5.830665
  H      -9.356858      6.703745      8.255401
  H      -6.198702      5.119764      8.649434
  H      -6.611683      1.879619      5.816024
  H      -6.756472      1.062219      7.370816
  H      -8.724325      2.175036      6.350856
  H     -11.831072      3.576825      5.860962
  N      -3.955576      1.621475      3.314497
  N      -4.625773      2.493988      2.396440
  H      -5.217134      1.913443      1.761685
  H      -5.220512      3.203012      2.864625
  H      -3.926206      2.967066      1.805176
97
Coordinates from ORCA-job orca E -6716.318543557537
  N      -2.803290     -0.033227      4.858827
  Mo     -3.621500      1.790887      5.197932
  N      -4.784292      1.450031      6.800283
  C      -4.248404      1.071622      8.108294
  C      -2.839357      0.537030      7.956080
  N      -2.099794      1.325256      6.942385
  C      -1.012875      0.510395      6.358268
  C      -1.638030     -0.590534      5.516917
  C      -1.597762      2.621300      7.461826
  C      -1.401776      3.524081      6.258132
  N      -2.659166      3.518452      5.506691
  H      -0.889338     -0.942381      4.780417
  H      -1.904527     -1.475934      6.124262
  H      -0.407463      1.161936      5.716103
  H      -0.359802      0.101065      7.147762
  H      -1.125707      4.543258      6.570096
  H      -0.586329      3.165016      5.612935
  H      -2.382464      3.046674      8.103722
  H      -0.685216      2.481287      8.067703
  H      -4.882793      0.292895      8.570049
  H      -4.271788      1.941690      8.785401
  H      -2.881989     -0.500427      7.605307
  H      -2.295387      0.544037      8.915988
  C       0.471627     -0.685426     -2.095300
  C      -0.902424     -0.083909     -1.946894
  O      -1.417192      0.539544     -2.871463
  C      -1.676219     -0.271138     -0.672936
  C      -3.069619     -0.128405     -0.765019
  C      -3.896453     -0.279349      0.340267
  O      -5.250419     -0.146716      0.192584
  C      -3.328040     -0.528966      1.615811
  C      -4.224753     -0.630191      2.791284
  O      -5.457195     -0.791954      2.611936
  C      -3.672256     -0.982838      4.182586
  C      -1.939916     -0.675496      1.710022
  C      -1.113050     -0.566489      0.590582
  O       0.245165     -0.704683      0.706649
  C      -9.177633      9.524547      5.863843
  C      -9.204892      8.249427      5.072329
  O     -10.240835      7.922667      4.454708
  C      -8.027694      7.365898      5.043743
  C      -6.816050      7.720849      5.659577
  C      -5.726340      6.859358      5.686578
  O      -4.553791      7.200959      6.292364
  C      -5.841466      5.563589      5.107021
  C      -4.814431      4.547257      5.212366
  O      -5.079482      3.354063      4.841682
  C      -3.442127      4.728455      5.742945
  C      -7.052703      5.214411      4.473449
  C      -8.128788      6.091514      4.404519
  O      -9.248646      5.706304      3.771131
  C     -12.530671      5.601880      5.959523
  C     -11.458969      5.985023      6.955267
  O     -11.562536      7.028168      7.589889
  C     -10.240458      5.117616      7.141541
  C      -9.186273      5.715689      7.841853
  C      -7.958805      5.084129      8.028071
  O      -6.983948      5.742085      8.687136
  C      -7.762627      3.780983      7.479630
  C      -6.436953      3.169377      7.549298
  O      -5.492852      3.761038      8.114920
  C      -6.184186      1.812624      6.875121
  C      -8.833520      3.164293      6.810058
  C     -10.061795      3.797073      6.641825
  O     -11.011711      3.056840      6.002656
  H       1.205624     -0.064124     -1.560211
  H       0.730874     -0.710903     -3.159718
  H       0.528587     -1.688104     -1.651786
  H      -3.502480      0.091259     -1.741645
  H      -5.621723     -0.490720      1.074758
  H      -4.571791     -1.186939      4.792345
  H      -3.153764     -1.952972      4.067537
  H      -1.482934     -0.866540      2.682893
  H       0.456366     -0.923133      1.632169
  H      -8.925703      9.326004      6.915863
  H      -8.415486     10.212536      5.466448
  H     -10.161166     10.001904      5.808383
  H      -6.727389      8.692284      6.149626
  H      -4.658197      8.071337      6.719981
  H      -2.962404      5.631439      5.324767
  H      -3.536716      4.926828      6.831395
  H      -7.169931      4.218844      4.047987
  H      -9.876208      6.501171      3.862173
  H     -12.104237      5.270003      5.000095
  H     -13.170211      4.801704      6.375074
  H     -13.173515      6.471235      5.783494
  H      -9.337253      6.721652      8.234442
  H      -6.188118      5.126225      8.652386
  H      -6.627019      1.841789      5.871752
  H      -6.756608      1.051346      7.442376
  H      -8.728672      2.162596      6.394026
  H     -11.828640      3.574049      5.886070
  N      -4.064981      1.551895      3.359125
  N      -4.744886      2.406921      2.433987
  H      -5.354871      1.813472      1.829047
  H      -5.319185      3.134319      2.898628
  H      -4.049405      2.854067      1.818221
97
Coordinates from ORCA-job orca E -6716.319322347900
  N      -2.827466     -0.074877      4.873934
  Mo     -3.658904      1.745135      5.224877
  N      -4.786289      1.422951      6.852087
  C      -4.231361      1.072848      8.159580
  C      -2.829987      0.524537      7.991753
  N      -2.104322      1.293099      6.953665
  C      -1.029880      0.462972      6.367577
  C      -1.667539     -0.637810      5.536110
  C      -1.582636      2.593842      7.443032
  C      -1.409257      3.478375      6.222848
  N      -2.684218      3.472389      5.504504
  H      -0.924352     -1.006571      4.802117
  H      -1.944774     -1.514558      6.151224
  H      -0.420094      1.102694      5.717703
  H      -0.376915      0.051885      7.156306
  H      -1.115709      4.499336      6.512777
  H      -0.614102      3.102781      5.561726
  H      -2.348257      3.033259      8.098295
  H      -0.656327      2.456846      8.028260
  H      -4.864349      0.311815      8.651172
  H      -4.235675      1.959737      8.815004
  H      -2.888320     -0.516554      7.652988
  H      -2.268505      0.537819      8.941418
  C       0.493406     -0.536591     -2.071399
  C      -0.915105     -0.013130     -1.949695
  O      -1.457605      0.551712     -2.895772
  C      -1.686468     -0.207536     -0.675398
  C      -3.084888     -0.148580     -0.779078
  C      -3.910238     -0.314200      0.326076
  O      -5.267973     -0.265794      0.165041
  C      -3.338478     -0.500550      1.611144
  C      -4.233668     -0.641492      2.786136
  O      -5.461127     -0.850547      2.596130
  C      -3.676107     -1.022189      4.166438
  C      -1.944250     -0.560803      1.716479
  C      -1.116743     -0.432474      0.599609
  O       0.246832     -0.484061      0.728474
  C      -9.119027      9.573760      5.788463
  C      -9.169375      8.281408      5.026259
  O     -10.211735      7.957514      4.418442
  C      -8.006337      7.378170      5.015155
  C      -6.786868      7.728282      5.617910
  C      -5.708901      6.852130      5.656876
  O      -4.527754      7.189702      6.248152
  C      -5.845572      5.547101      5.104519
  C      -4.830327      4.519279      5.221078
  O      -5.113398      3.322734      4.878755
  C      -3.450531      4.693652      5.733093
  C      -7.065891      5.200965      4.486877
  C      -8.129743      6.091802      4.404485
  O      -9.258822      5.709371      3.785635
  C     -12.502973      5.600326      5.930174
  C     -11.436140      5.991076      6.928699
  O     -11.539473      7.042120      7.549924
  C     -10.222714      5.120789      7.133064
  C      -9.167675      5.723745      7.827568
  C      -7.944595      5.087294      8.027938
  O      -6.968375      5.748980      8.681049
  C      -7.754503      3.774659      7.500086
  C      -6.432733      3.156802      7.583423
  O      -5.485954      3.753769      8.139017
  C      -6.186726      1.786000      6.934777
  C      -8.826749      3.154278      6.835624
  C     -10.050504      3.791784      6.654062
  O     -11.003649      3.048029      6.023627
  H       1.185575      0.145365     -1.554582
  H       0.760608     -0.581363     -3.133289
  H       0.607251     -1.519016     -1.594778
  H      -3.522371      0.017385     -1.764248
  H      -5.622928     -0.593817      1.063546
  H      -4.569863     -1.266535      4.769016
  H      -3.131566     -1.973962      4.021898
  H      -1.483666     -0.693358      2.697472
  H       0.462764     -0.664635      1.661023
  H      -8.877925      9.393005      6.846413
  H      -8.340043     10.236872      5.381736
  H     -10.091861     10.070548      5.715918
  H      -6.681804      8.708498      6.086947
  H      -4.616535      8.070940      6.656614
  H      -2.963751      5.586182      5.301827
  H      -3.534523      4.903946      6.820598
  H      -7.201057      4.197394      4.086171
  H      -9.873147      6.516458      3.860459
  H     -12.072971      5.244427      4.980935
  H     -13.156018      4.816567      6.356065
  H     -13.134110      6.473559      5.731615
  H      -9.313155      6.736924      8.203521
  H      -6.175392      5.128931      8.656267
  H      -6.639518      1.795071      5.935784
  H      -6.751381      1.035782      7.523953
  H      -8.726785      2.145640      6.435271
  H     -11.816216      3.569387      5.895320
  N      -4.171299      1.484499      3.412968
  N      -4.862323      2.318554      2.479988
  H      -5.495706      1.710697      1.912979
  H      -5.410838      3.068098      2.939966
  H      -4.172765      2.732667      1.834978
97
Coordinates from ORCA-job orca E -6716.320044267894
  N      -2.857843     -0.118166      4.887305
  Mo     -3.699218      1.696618      5.247508
  N      -4.790122      1.394673      6.898275
  C      -4.214413      1.070785      8.203581
  C      -2.821092      0.510065      8.019706
  N      -2.110158      1.260362      6.958202
  C      -1.048975      0.415983      6.368702
  C      -1.703181     -0.687266      5.553615
  C      -1.571006      2.565290      7.417022
  C      -1.419048      3.428791      6.179261
  N      -2.708987      3.421589      5.488762
  H      -0.968300     -1.078194      4.822672
  H      -1.992352     -1.551729      6.181137
  H      -0.439414      1.043736      5.706869
  H      -0.391681      0.006222      7.154594
  H      -1.111044      4.452133      6.445142
  H      -0.641896      3.035453      5.506969
  H      -2.317629      3.019862      8.083798
  H      -0.631923      2.431371      7.982283
  H      -4.844360      0.327243      8.724492
  H      -4.199948      1.973210      8.837243
  H      -2.894121     -0.534217      7.692462
  H      -2.242611      0.529207      8.958932
  C       0.524897     -0.366243     -2.026258
  C      -0.915703      0.069535     -1.936097
  O      -1.479042      0.573802     -2.903855
  C      -1.691564     -0.139430     -0.666383
  C      -3.088852     -0.172170     -0.788906
  C      -3.919124     -0.359071      0.310407
  O      -5.273125     -0.401798      0.128448
  C      -3.354905     -0.478823      1.607125
  C      -4.250883     -0.659100      2.777762
  O      -5.469483     -0.919768      2.573224
  C      -3.686855     -1.061337      4.148469
  C      -1.960554     -0.446801      1.730597
  C      -1.127055     -0.293211      0.621697
  O       0.235385     -0.250704      0.769704
  C      -9.057723      9.618379      5.710600
  C      -9.133892      8.308936      4.980189
  O     -10.184751      7.987245      4.386253
  C      -7.984993      7.387141      4.983646
  C      -6.756251      7.732103      5.570306
  C      -5.690146      6.841637      5.619037
  O      -4.499095      7.174143      6.193325
  C      -5.849504      5.527939      5.094682
  C      -4.846096      4.489448      5.220651
  O      -5.147756      3.290050      4.907856
  C      -3.457436      4.655144      5.709874
  C      -7.080263      5.185587      4.495703
  C      -8.131918      6.089751      4.402129
  O      -9.271346      5.710695      3.800188
  C     -12.475041      5.605856      5.912986
  C     -11.410526      6.001671      6.912475
  O     -11.511701      7.059554      7.522188
  C     -10.202860      5.127018      7.132452
  C      -9.143705      5.734810      7.816091
  C      -7.924661      5.093369      8.026666
  O      -6.943617      5.759584      8.667714
  C      -7.743922      3.770387      7.521490
  C      -6.426087      3.145824      7.614236
  O      -5.474127      3.747802      8.155574
  C      -6.190282      1.760649      6.992255
  C      -8.820901      3.145813      6.868296
  C     -10.040388      3.788459      6.676705
  O     -10.999368      3.040248      6.060440
  H       1.165259      0.374512     -1.523582
  H       0.807798     -0.424819     -3.083478
  H       0.695901     -1.324883     -1.519133
  H      -3.521660     -0.060532     -1.783798
  H      -5.620462     -0.711394      1.039099
  H      -4.574127     -1.344812      4.742845
  H      -3.117619     -1.994171      3.977287
  H      -1.506579     -0.520058      2.721059
  H       0.448306     -0.393632      1.709438
  H      -8.819103      9.457928      6.772637
  H      -8.266505     10.256934      5.288498
  H     -10.020967     10.131901      5.626476
  H      -6.633759      8.720379      6.017952
  H      -4.570561      8.066214      6.581158
  H      -2.964184      5.535338      5.261790
  H      -3.525698      4.879047      6.796067
  H      -7.233893      4.175272      4.119178
  H      -9.872260      6.529446      3.860114
  H     -12.044217      5.226462      4.973234
  H     -13.141853      4.839591      6.349693
  H     -13.093678      6.483334      5.694204
  H      -9.281276      6.755772      8.173737
  H      -6.153910      5.135072      8.650325
  H      -6.655463      1.749621      5.999282
  H      -6.746322      1.023099      7.604921
  H      -8.728578      2.129387      6.485998
  H     -11.810096      3.563475      5.927777
  N      -4.278390      1.407520      3.463099
  N      -4.981134      2.223608      2.524764
  H      -5.639542      1.607919      1.997073
  H      -5.501698      2.993982      2.982995
  H      -4.301208      2.607290      1.851043
97
Coordinates from ORCA-job orca E -6716.320926759521
  N      -2.889954     -0.162123      4.902956
  Mo     -3.734708      1.653702      5.277177
  N      -4.787382      1.363143      6.948083
  C      -4.184968      1.067117      8.247690
  C      -2.802541      0.487841      8.043230
  N      -2.105720      1.222189      6.960362
  C      -1.059464      0.365447      6.360839
  C      -1.729828     -0.733988      5.554995
  C      -1.544067      2.526090      7.395980
  C      -1.426420      3.383335      6.150782
  N      -2.734998      3.375594      5.499931
  H      -1.009396     -1.134574      4.814974
  H      -2.018142     -1.593765      6.189902
  H      -0.448574      0.985337      5.692616
  H      -0.399517     -0.049437      7.141840
  H      -1.108485      4.407240      6.403087
  H      -0.669766      2.984627      5.458005
  H      -2.262930      2.988420      8.087386
  H      -0.586635      2.387644      7.928159
  H      -4.810969      0.346075      8.803320
  H      -4.145247      1.986606      8.855273
  H      -2.894266     -0.557615      7.723447
  H      -2.205879      0.507254      8.970846
  C       0.526767     -0.183183     -1.978019
  C      -0.940009      0.160529     -1.913678
  O      -1.522893      0.601299     -2.900573
  C      -1.716844     -0.065158     -0.646545
  C      -3.108224     -0.176199     -0.781131
  C      -3.940742     -0.383533      0.314358
  O      -5.285963     -0.505822      0.116622
  C      -3.384421     -0.450916      1.618955
  C      -4.275664     -0.670820      2.788122
  O      -5.492112     -0.953920      2.574582
  C      -3.702230     -1.105229      4.142713
  C      -1.993726     -0.342193      1.753439
  C      -1.158401     -0.163584      0.650053
  O       0.198652     -0.044334      0.809926
  C      -8.996913      9.665979      5.607478
  C      -9.095075      8.337316      4.915200
  O     -10.152047      8.014757      4.332722
  C      -7.960791      7.397680      4.943658
  C      -6.725975      7.738224      5.520429
  C      -5.672040      6.834131      5.586382
  O      -4.473952      7.161894      6.149235
  C      -5.850657      5.511836      5.091058
  C      -4.858751      4.464589      5.231128
  O      -5.176190      3.262450      4.943957
  C      -3.463583      4.622541      5.704417
  C      -7.088751      5.172527      4.505046
  C      -8.128014      6.088885      4.393807
  O      -9.274953      5.711994      3.804569
  C     -12.444867      5.592444      5.880695
  C     -11.380299      6.001535      6.875280
  O     -11.475978      7.072602      7.462368
  C     -10.179014      5.123651      7.116422
  C      -9.119386      5.736145      7.794644
  C      -7.905629      5.089866      8.021960
  O      -6.923459      5.759957      8.657018
  C      -7.731450      3.757221      7.540033
  C      -6.417792      3.126800      7.649206
  O      -5.463852      3.733595      8.181857
  C      -6.187889      1.728691      7.054249
  C      -8.809527      3.128859      6.891779
  C     -10.023682      3.776450      6.683813
  O     -10.984724      3.025192      6.074223
  H       1.111733      0.607113     -1.483171
  H       0.826115     -0.243881     -3.030657
  H       0.752974     -1.119161     -1.450278
  H      -3.535420     -0.108549     -1.782456
  H      -5.629453     -0.786991      1.041598
  H      -4.578190     -1.426498      4.733735
  H      -3.107069     -2.016042      3.943468
  H      -1.546397     -0.370585      2.749610
  H       0.409147     -0.161279      1.753805
  H      -8.778447      9.529187      6.677480
  H      -8.184369     10.273903      5.181006
  H      -9.946396     10.199411      5.494499
  H      -6.588442      8.734640      5.945372
  H      -4.529860      8.064691      6.514146
  H      -2.962087      5.487372      5.236340
  H      -3.518905      4.865908      6.787379
  H      -7.258352      4.155939      4.152924
  H      -9.863346      6.541562      3.845999
  H     -12.014174      5.196574      4.947504
  H     -13.115395      4.836136      6.328802
  H     -13.059735      6.468646      5.646017
  H      -9.250684      6.764417      8.133389
  H      -6.137487      5.130370      8.652608
  H      -6.664950      1.695736      6.067666
  H      -6.732603      1.002807      7.690342
  H      -8.722643      2.105465      6.526927
  H     -11.792010      3.551205      5.931320
  N      -4.368253      1.350333      3.517956
  N      -5.086742      2.145314      2.576266
  H      -5.771952      1.519966      2.095719
  H      -5.576731      2.936862      3.032627
  H      -4.420993      2.494468      1.869943
97
Coordinates from ORCA-job orca E -6716.321737594687
  N      -2.918212     -0.211082      4.923660
  Mo     -3.768503      1.600639      5.305936
  N      -4.787566      1.328371      6.994448
  C      -4.162370      1.060665      8.289663
  C      -2.789786      0.465821      8.070933
  N      -2.105534      1.182812      6.967724
  C      -1.072324      0.313360      6.363343
  C      -1.759495     -0.787616      5.574186
  C      -1.528627      2.488654      7.376285
  C      -1.434044      3.328742      6.117757
  N      -2.755334      3.318447      5.492663
  H      -1.050929     -1.208426      4.834251
  H      -2.055266     -1.635606      6.222268
  H      -0.463775      0.923387      5.683770
  H      -0.406882     -0.100199      7.140438
  H      -1.107837      4.354886      6.349693
  H      -0.692506      2.917022      5.416067
  H      -2.227186      2.963382      8.079985
  H      -0.559135      2.350608      7.886222
  H      -4.783767      0.361534      8.877200
  H      -4.101988      1.996531      8.869719
  H      -2.896783     -0.581744      7.761986
  H      -2.178307      0.489203      8.988619
  C       0.517280      0.041126     -1.921251
  C      -0.971588      0.276818     -1.883578
  O      -1.570439      0.651953     -2.887765
  C      -1.748905      0.025293     -0.620508
  C      -3.126737     -0.182836     -0.769517
  C      -3.960696     -0.421713      0.320213
  O      -5.289193     -0.636423      0.105768
  C      -3.418177     -0.427158      1.632688
  C      -4.303294     -0.691016      2.798584
  O      -5.509620     -1.018974      2.572800
  C      -3.713449     -1.149514      4.137410
  C      -2.039030     -0.220132      1.781237
  C      -1.202879     -0.006785      0.685228
  O       0.140828      0.210882      0.858598
  C      -8.924025      9.702744      5.499266
  C      -9.048274      8.357043      4.845074
  O     -10.113101      8.036561      4.275806
  C      -7.929799      7.399274      4.894877
  C      -6.687563      7.733371      5.459705
  C      -5.647227      6.814743      5.541210
  O      -4.441121      7.135088      6.091656
  C      -5.847762      5.484843      5.075488
  C      -4.868348      4.428668      5.229481
  O      -5.202373      3.224009      4.971179
  C      -3.465912      4.577743      5.683253
  C      -7.094352      5.151007      4.503989
  C      -8.119851      6.080643      4.376443
  O      -9.275275      5.708390      3.800905
  C     -12.410526      5.590783      5.853576
  C     -11.345781      6.008630      6.844676
  O     -11.434250      7.091025      7.411770
  C     -10.151991      5.125666      7.104987
  C      -9.088098      5.742555      7.771930
  C      -7.879589      5.090815      8.012187
  O      -6.892518      5.765082      8.634859
  C      -7.715997      3.747637      7.556070
  C      -6.406954      3.110076      7.677617
  O      -5.448382      3.720876      8.197487
  C      -6.187169      1.698099      7.112313
  C      -8.799103      3.115418      6.919596
  C     -10.007964      3.768789      6.698842
  O     -10.974611      3.014090      6.102311
  H       1.035080      0.883249     -1.436904
  H       0.835121     -0.019342     -2.968530
  H       0.804943     -0.864163     -1.370268
  H      -3.543544     -0.165001     -1.777368
  H      -5.633547     -0.892806      1.039671
  H      -4.576754     -1.510196      4.723857
  H      -3.094773     -2.037750      3.909269
  H      -1.605435     -0.193517      2.783801
  H       0.346495      0.125979      1.806977
  H      -8.711976      9.590847      6.573697
  H      -8.097364     10.281693      5.059899
  H      -9.861843     10.252470      5.367922
  H      -6.532870      8.736872      5.861746
  H      -4.479017      8.048191      6.432505
  H      -2.957903      5.427072      5.194599
  H      -3.504882      4.839388      6.762824
  H      -7.281832      4.129512      4.175907
  H      -9.850042      6.548850      3.825462
  H     -11.981095      5.169183      4.931179
  H     -13.092886      4.853357      6.315387
  H     -13.013809      6.469090      5.597252
  H      -9.210455      6.778557      8.089940
  H      -6.111097      5.129676      8.641450
  H      -6.676499      1.643031      6.132928
  H      -6.722260      0.986972      7.772592
  H      -8.721034      2.084160      6.575258
  H     -11.781062      3.541112      5.957896
  N      -4.456170      1.268168      3.573781
  N      -5.188374      2.046436      2.630194
  H      -5.901176      1.418519      2.195996
  H      -5.646362      2.858235      3.085017
  H      -4.539622      2.363525      1.893009
97
Coordinates from ORCA-job orca E -6716.322622897865
  N      -2.947895     -0.254113      4.938012
  Mo     -3.803518      1.552651      5.335138
  N      -4.789202      1.287234      7.037315
  C      -4.138270      1.043878      8.325145
  C      -2.775671      0.435479      8.089094
  N      -2.104588      1.142702      6.970036
  C      -1.082811      0.265993      6.355919
  C      -1.784365     -0.832978      5.577317
  C      -1.515379      2.448903      7.358962
  C      -1.447546      3.279984      6.093166
  N      -2.781426      3.265666      5.495071
  H      -1.089822     -1.263839      4.830525
  H      -2.079480     -1.675320      6.233953
  H      -0.477745      0.871823      5.669310
  H      -0.411650     -0.149522      7.127035
  H      -1.118381      4.308171      6.311482
  H      -0.719438      2.862724      5.380466
  H      -2.193230      2.929819      8.078359
  H      -0.533125      2.309642      7.843349
  H      -4.752522      0.365768      8.943607
  H      -4.056757      1.994097      8.878467
  H      -2.896686     -0.612262      7.785094
  H      -2.149977      0.458379      8.996983
  C       0.508432      0.249539     -1.856178
  C      -0.993731      0.379561     -1.848367
  O      -1.599592      0.680396     -2.873086
  C      -1.774816      0.109921     -0.590000
  C      -3.133377     -0.187740     -0.754414
  C      -3.972055     -0.451527      0.328070
  O      -5.277935     -0.751120      0.095461
  C      -3.450781     -0.396645      1.648414
  C      -4.331925     -0.696754      2.810487
  O      -5.531457     -1.052879      2.571733
  C      -3.726650     -1.188829      4.129140
  C      -2.088911     -0.098765      1.812137
  C      -1.249826      0.143822      0.725069
  O       0.074159      0.454181      0.913307
  C      -8.852339      9.741086      5.379221
  C      -9.004108      8.378131      4.767806
  O     -10.078017      8.058781      4.214925
  C      -7.901945      7.402858      4.840340
  C      -6.652246      7.730101      5.392962
  C      -5.626607      6.796751      5.492239
  O      -4.412718      7.108533      6.031190
  C      -5.849466      5.459513      5.058086
  C      -4.882603      4.395805      5.228481
  O      -5.230919      3.188383      4.997507
  C      -3.474338      4.537122      5.666629
  C      -7.104434      5.131723      4.500891
  C      -8.115481      6.074618      4.355790
  O      -9.279728      5.707043      3.795241
  C     -12.375677      5.588359      5.836874
  C     -11.305249      6.016636      6.817642
  O     -11.381516      7.112361      7.360569
  C     -10.121246      5.126212      7.098191
  C      -9.051231      5.745500      7.752394
  C      -7.849314      5.086312      8.005650
  O      -6.855615      5.763419      8.614241
  C      -7.699290      3.732398      7.576452
  C      -6.395968      3.085550      7.710182
  O      -5.431837      3.697669      8.218526
  C      -6.187484      1.661876      7.170714
  C      -8.789444      3.098208      6.953638
  C      -9.991959      3.759296      6.720586
  O     -10.966323      3.002620      6.138987
  H       0.956707      1.137341     -1.383921
  H       0.848085      0.187652     -2.896584
  H       0.849608     -0.620272     -1.279038
  H      -3.533418     -0.219462     -1.768820
  H      -5.632474     -0.974410      1.036040
  H      -4.575966     -1.588137      4.710629
  H      -3.085464     -2.052468      3.870626
  H      -1.676707     -0.019569      2.821410
  H       0.269465      0.402885      1.866303
  H      -8.648880      9.656798      6.458189
  H      -8.010262     10.287871      4.928181
  H      -9.777079     10.307150      5.225777
  H      -6.479605      8.740350      5.770545
  H      -4.431328      8.031738      6.345546
  H      -2.959693      5.368679      5.154970
  H      -3.497574      4.820648      6.741124
  H      -7.310922      4.105800      4.198953
  H      -9.840877      6.557921      3.802810
  H     -11.951842      5.143727      4.922759
  H     -13.064794      4.867610      6.314903
  H     -12.971060      6.467009      5.563332
  H      -9.161929      6.789415      8.048124
  H      -6.080320      5.120453      8.633067
  H      -6.690546      1.586991      6.199744
  H      -6.711239      0.964527      7.854119
  H      -8.722869      2.059002      6.631076
  H     -11.772147      3.531159      5.996367
  N      -4.538084      1.194209      3.626416
  N      -5.289451      1.956790      2.686073
  H      -6.019916      1.324945      2.289681
  H      -5.726072      2.778053      3.146180
  H      -4.660313      2.256639      1.924114
97
Coordinates from ORCA-job orca E -6716.323771226546
  N      -2.960779     -0.290445      4.961028
  Mo     -3.819679      1.510933      5.374095
  N      -4.788275      1.239273      7.076750
  C      -4.116966      1.011335      8.357733
  C      -2.762696      0.390067      8.108747
  N      -2.095621      1.098826      6.986126
  C      -1.078536      0.224304      6.358920
  C      -1.786030     -0.868095      5.579010
  C      -1.500181      2.402138      7.374335
  C      -1.454816      3.240287      6.112355
  N      -2.795956      3.219200      5.530176
  H      -1.104619     -1.295170      4.819033
  H      -2.071512     -1.713543      6.236978
  H      -0.476501      0.835747      5.674347
  H      -0.403979     -0.196789      7.123923
  H      -1.134136      4.270398      6.333677
  H      -0.729731      2.832445      5.390612
  H      -2.161858      2.878018      8.111483
  H      -0.507721      2.257486      7.835419
  H      -4.726102      0.350857      8.999494
  H      -4.017238      1.971936      8.889728
  H      -2.894140     -0.654928      7.799473
  H      -2.130567      0.405266      9.012104
  C       0.439634      0.466681     -1.810116
  C      -1.067509      0.500416     -1.812749
  O      -1.684134      0.742632     -2.846360
  C      -1.839958      0.208686     -0.551929
  C      -3.180992     -0.154817     -0.717365
  C      -4.014013     -0.446965      0.364771
  O      -5.300596     -0.803988      0.128041
  C      -3.498918     -0.359139      1.685776
  C      -4.366128     -0.692435      2.851593
  O      -5.564511     -1.065149      2.610864
  C      -3.729804     -1.223725      4.139345
  C      -2.152968      0.008571      1.850622
  C      -1.322739      0.283352      0.765467
  O      -0.017116      0.664869      0.955159
  C      -8.779777      9.767253      5.229833
  C      -8.953460      8.386182      4.666792
  O     -10.034326      8.063583      4.128740
  C      -7.866066      7.397658      4.770363
  C      -6.612437      7.722031      5.316559
  C      -5.600579      6.777283      5.442170
  O      -4.382996      7.084319      5.976590
  C      -5.839786      5.431748      5.040930
  C      -4.883711      4.365028      5.234089
  O      -5.240429      3.153812      5.022162
  C      -3.473974      4.501650      5.670591
  C      -7.099770      5.106310      4.492657
  C      -8.098010      6.058842      4.323785
  O      -9.268433      5.691835      3.776085
  C     -12.342265      5.573445      5.806795
  C     -11.261140      6.016198      6.769182
  O     -11.318030      7.130188      7.276402
  C     -10.087404      5.118685      7.071872
  C      -9.013364      5.739698      7.717025
  C      -7.819199      5.073346      7.987682
  O      -6.821303      5.752499      8.586497
  C      -7.681286      3.709624      7.585367
  C      -6.384364      3.053616      7.736100
  O      -5.417635      3.664593      8.241440
  C      -6.184942      1.620181      7.220982
  C      -8.776209      3.074249      6.971898
  C      -9.971277      3.742928      6.721864
  O     -10.949616      2.985734      6.147468
  H       0.827718      1.382911     -1.338753
  H       0.789322      0.420889     -2.848022
  H       0.830970     -0.377209     -1.226202
  H      -3.575458     -0.214184     -1.732829
  H      -5.662063     -1.000511      1.073536
  H      -4.558233     -1.660586      4.723924
  H      -3.069788     -2.060420      3.843655
  H      -1.751520      0.116534      2.862022
  H       0.176169      0.632828      1.909398
  H      -8.592005      9.715378      6.313989
  H      -7.920555     10.280710      4.772326
  H      -9.690834     10.346230      5.045642
  H      -6.425716      8.739482      5.667513
  H      -4.385861      8.017577      6.260471
  H      -2.950239      5.312290      5.134691
  H      -3.488232      4.813244      6.737076
  H      -7.322024      4.075735      4.219130
  H      -9.819067      6.550860      3.764729
  H     -11.927510      5.107244      4.899350
  H     -13.032159      4.867062      6.304788
  H     -12.934518      6.449678      5.518816
  H      -9.113541      6.790650      7.990660
  H      -6.053469      5.100835      8.623391
  H      -6.697151      1.526486      6.256411
  H      -6.700064      0.935888      7.923680
  H      -8.719858      2.028075      6.670345
  H     -11.755684      3.514720      6.008028
  N      -4.568944      1.134787      3.671451
  N      -5.334653      1.885448      2.734849
  H      -6.076357      1.251149      2.362991
  H      -5.758407      2.708295      3.206009
  H      -4.723108      2.182817      1.956572
97
Coordinates from ORCA-job orca E -6716.324907158639
  N      -2.980128     -0.314429      4.974869
  Mo     -3.844190      1.475462      5.413791
  N      -4.793117      1.195093      7.118498
  C      -4.102796      0.975011      8.391508
  C      -2.755262      0.347725      8.126394
  N      -2.095688      1.061731      7.000987
  C      -1.083607      0.190853      6.359421
  C      -1.798193     -0.894614      5.577123
  C      -1.497251      2.363495      7.388310
  C      -1.470032      3.205852      6.128399
  N      -2.817179      3.178198      5.557588
  H      -1.127668     -1.318539      4.806775
  H      -2.078095     -1.743367      6.233972
  H      -0.486135      0.808424      5.676191
  H      -0.404298     -0.235802      7.116962
  H      -1.157225      4.237849      6.351208
  H      -0.746693      2.805295      5.400605
  H      -2.146721      2.835255      8.138449
  H      -0.497021      2.216308      7.831150
  H      -4.704697      0.324500      9.049712
  H      -3.989837      1.941250      8.910560
  H      -2.894321     -0.694282      7.810460
  H      -2.115354      0.355141      9.024175
  C       0.407521      0.627001     -1.775919
  C      -1.099087      0.582474     -1.794029
  O      -1.715411      0.765029     -2.839895
  C      -1.870467      0.286414     -0.532242
  C      -3.193791     -0.132692     -0.700343
  C      -4.026398     -0.438671      0.380645
  O      -5.291066     -0.853690      0.139998
  C      -3.524479     -0.309091      1.702733
  C      -4.390499     -0.654019      2.870121
  O      -5.585489     -1.042042      2.614868
  C      -3.735868     -1.236174      4.127374
  C      -2.195033      0.116251      1.870629
  C      -1.367671      0.406286      0.788155
  O      -0.080453      0.846266      0.981070
  C      -8.716308      9.791788      5.090410
  C      -8.913469      8.394754      4.576731
  O     -10.002435      8.070097      4.055943
  C      -7.840367      7.394397      4.708318
  C      -6.581453      7.716141      5.244497
  C      -5.583073      6.761188      5.394870
  O      -4.360792      7.064559      5.921209
  C      -5.839592      5.408066      5.028539
  C      -4.893717      4.338685      5.242036
  O      -5.259904      3.124537      5.052435
  C      -3.481124      4.470470      5.671851
  C      -7.105930      5.084926      4.492931
  C      -8.091760      6.046074      4.301645
  O      -9.269228      5.679640      3.769246
  C     -12.314221      5.563328      5.800642
  C     -11.219540      6.019584      6.740944
  O     -11.257429      7.148858      7.215338
  C     -10.055874      5.115209      7.063121
  C      -8.974895      5.737847      7.694393
  C      -7.787894      5.064583      7.979028
  O      -6.782817      5.746309      8.562229
  C      -7.664682      3.690926      7.605646
  C      -6.374605      3.024728      7.769504
  O      -5.402242      3.633515      8.267067
  C      -6.187397      1.582470      7.276528
  C      -8.767170      3.054661      7.006621
  C      -9.955025      3.730858      6.742595
  O     -10.939771      2.972985      6.180059
  H       0.743061      1.568186     -1.313541
  H       0.770122      0.583908     -2.809462
  H       0.834967     -0.187349     -1.175513
  H      -3.577544     -0.226299     -1.717410
  H      -5.661930     -1.023373      1.087594
  H      -4.550659     -1.709982      4.702347
  H      -3.061061     -2.046079      3.794409
  H      -1.809067      0.256815      2.884353
  H       0.105202      0.838070      1.937265
  H      -8.536071      9.773339      6.177143
  H      -7.844682     10.272855      4.621600
  H      -9.615484     10.380728      4.881213
  H      -6.379645      8.740175      5.566919
  H      -4.347611      8.006705      6.173802
  H      -2.950915      5.260843      5.112283
  H      -3.482905      4.807552      6.730164
  H      -7.344318      4.050618      4.248703
  H      -9.809088      6.546088      3.737872
  H     -11.911868      5.072398      4.900859
  H     -13.004933      4.874597      6.321777
  H     -12.902356      6.437410      5.497986
  H      -9.062955      6.795648      7.944660
  H      -6.022784      5.086301      8.616003
  H      -6.711292      1.472134      6.319975
  H      -6.692860      0.911084      7.998214
  H      -8.723042      2.001567      6.727874
  H     -11.746065      3.502733      6.045251
  N      -4.617620      1.078109      3.719279
  N      -5.400509      1.817384      2.789226
  H      -6.146381      1.177843      2.435422
  H      -5.817913      2.637017      3.272251
  H      -4.807392      2.117991      1.997061
97
Coordinates from ORCA-job orca E -6716.325158787953
  N      -3.041723     -0.396366      4.984628
  Mo     -3.882835      1.388211      5.425501
  N      -4.798865      1.157148      7.148553
  C      -4.072005      0.960960      8.406343
  C      -2.736385      0.318157      8.122344
  N      -2.094916      1.003190      6.967029
  C      -1.106694      0.110185      6.316879
  C      -1.850651     -0.978642      5.567301
  C      -1.484006      2.309349      7.312719
  C      -1.485651      3.123321      6.031540
  N      -2.848822      3.078437      5.488674
  H      -1.204701     -1.413491      4.784479
  H      -2.118287     -1.819289      6.240116
  H      -0.523316      0.714640      5.610098
  H      -0.412311     -0.306686      7.065643
  H      -1.176580      4.161211      6.226544
  H      -0.772387      2.708482      5.301896
  H      -2.114485      2.798989      8.066720
  H      -0.473800      2.167362      7.733516
  H      -4.657887      0.329270      9.096568
  H      -3.938952      1.938877      8.898447
  H      -2.887439     -0.729361      7.833952
  H      -2.077338      0.343688      9.005523
  C       0.444287      0.870495     -1.599905
  C      -1.061717      0.913081     -1.615264
  O      -1.665816      1.230776     -2.635369
  C      -1.848792      0.539706     -0.382489
  C      -3.194032      0.221851     -0.581754
  C      -4.046736     -0.147876      0.467273
  O      -5.327682     -0.457551      0.197427
  C      -3.531315     -0.188228      1.788552
  C      -4.435380     -0.580014      2.919164
  O      -5.649214     -0.877475      2.621949
  C      -3.803989     -1.294284      4.125616
  C      -2.179780      0.144762      1.990900
  C      -1.337634      0.494836      0.940489
  O      -0.026712      0.839150      1.168713
  C      -8.686026      9.727369      4.834351
  C      -8.912786      8.308104      4.401859
  O     -10.020491      7.972387      3.927586
  C      -7.848988      7.303408      4.556755
  C      -6.575110      7.634700      5.052234
  C      -5.586148      6.676363      5.228598
  O      -4.351082      6.989261      5.718741
  C      -5.861754      5.308232      4.929177
  C      -4.921852      4.245362      5.169007
  O      -5.300490      3.022920      5.027739
  C      -3.498191      4.381123      5.569060
  C      -7.142870      4.976550      4.434605
  C      -8.122214      5.939131      4.221732
  O      -9.314588      5.560511      3.734479
  C     -12.290534      5.613424      5.928408
  C     -11.152216      6.075440      6.810646
  O     -11.148543      7.220138      7.249035
  C      -9.997554      5.156379      7.125155
  C      -8.886980      5.777343      7.703281
  C      -7.703462      5.093211      7.972439
  O      -6.669697      5.778327      8.497382
  C      -7.615662      3.705164      7.642439
  C      -6.333622      3.019823      7.790268
  O      -5.335866      3.622230      8.243815
  C      -6.183060      1.562265      7.337273
  C      -8.747690      3.071465      7.098769
  C      -9.930146      3.761004      6.845686
  O     -10.940477      3.004414      6.328933
  H       0.832802      1.735154     -1.040755
  H       0.805593      0.914245     -2.633486
  H       0.821290     -0.025542     -1.089190
  H      -3.586163      0.258813     -1.599054
  H      -5.711583     -0.694755      1.117492
  H      -4.633598     -1.769756      4.678897
  H      -3.150375     -2.100967      3.748959
  H      -1.792031      0.155996      3.013431
  H       0.156819      0.721884      2.117736
  H      -8.479225      9.762196      5.915658
  H      -7.820310     10.170342      4.319996
  H      -9.582980     10.316525      4.618051
  H      -6.354605      8.669828      5.321306
  H      -4.321395      7.942734      5.922156
  H      -2.976181      5.139216      4.958325
  H      -3.461504      4.764690      6.609117
  H      -7.399129      3.935784      4.242637
  H      -9.849135      6.430646      3.679138
  H     -11.929548      5.089407      5.030482
  H     -12.971979      4.951604      6.494276
  H     -12.874758      6.488832      5.623039
  H      -8.949336      6.843730      7.921317
  H      -5.919805      5.106395      8.554988
  H      -6.735890      1.423470      6.400499
  H      -6.671819      0.920390      8.096293
  H      -8.731466      2.009476      6.854215
  H     -11.744382      3.540483      6.209464
  N      -4.694321      0.902604      3.752072
  N      -5.526519      1.585200      2.826701
  H      -6.291257      0.941536      2.545722
  H      -5.916127      2.425566      3.296893
  H      -5.000449      1.847301      1.974081
97
Coordinates from ORCA-job orca E -6716.329986492045
  N      -3.053972     -0.431173      4.980319
  Mo     -3.878143      1.354133      5.422980
  N      -4.801624      1.141083      7.141679
  C      -4.073345      0.938247      8.398084
  C      -2.743002      0.284063      8.113789
  N      -2.094927      0.963922      6.958834
  C      -1.110453      0.069659      6.307968
  C      -1.862870     -1.012963      5.564295
  C      -1.480440      2.267275      7.304608
  C      -1.473906      3.079283      6.021026
  N      -2.837440      3.032660      5.473020
  H      -1.223421     -1.455466      4.781353
  H      -2.131352     -1.849474      6.241727
  H      -0.528111      0.673191      5.599623
  H      -0.416005     -0.347268      7.056219
  H      -1.167895      4.117265      6.217342
  H      -0.755657      2.663740      5.297078
  H      -2.112405      2.760383      8.054760
  H      -0.472810      2.121190      7.729746
  H      -4.662194      0.309413      9.088558
  H      -3.932980      1.914668      8.891053
  H      -2.899795     -0.762752      7.827393
  H      -2.084733      0.307633      8.997440
  C       0.355677      1.184314     -1.474003
  C      -1.145735      1.076269     -1.529294
  O      -1.750584      1.321808     -2.568496
  C      -1.923050      0.636458     -0.312183
  C      -3.223102      0.183814     -0.540107
  C      -4.062241     -0.268119      0.490268
  O      -5.290619     -0.715383      0.188939
  C      -3.576699     -0.242572      1.823913
  C      -4.484937     -0.687592      2.942613
  O      -5.638826     -1.154002      2.594308
  C      -3.794625     -1.368336      4.141713
  C      -2.271983      0.229533      2.054717
  C      -1.442674      0.652783      1.022787
  O      -0.179122      1.130449      1.279125
  C      -8.630232      9.710023      4.738742
  C      -8.871378      8.284344      4.338084
  O      -9.985797      7.948969      3.878514
  C      -7.815225      7.275133      4.503973
  C      -6.536365      7.604073      4.989116
  C      -5.555330      6.641044      5.176900
  O      -4.315361      6.952475      5.655228
  C      -5.841989      5.269187      4.899852
  C      -4.908308      4.206261      5.148815
  O      -5.294890      2.982528      5.017335
  C      -3.481807      4.338875      5.545914
  C      -7.127960      4.940816      4.415537
  C      -8.100138      5.907834      4.192489
  O      -9.296762      5.532155      3.714634
  C     -12.255582      5.670454      5.936628
  C     -11.104127      6.122650      6.805458
  O     -11.081590      7.269618      7.237550
  C      -9.959195      5.190660      7.117610
  C      -8.837680      5.802906      7.683146
  C      -7.659793      5.108635      7.948214
  O      -6.615073      5.787001      8.459189
  C      -7.589478      3.717381      7.628643
  C      -6.314561      3.019237      7.774164
  O      -5.308100      3.612601      8.220195
  C      -6.180894      1.557712      7.332173
  C      -8.732810      3.092300      7.099172
  C      -9.909210      3.792605      6.848515
  O     -10.930490      3.042451      6.344137
  H       0.641072      2.085630     -0.911315
  H       0.739161      1.256857     -2.497635
  H       0.804744      0.333633     -0.944811
  H      -3.591855      0.172276     -1.566448
  H      -5.666269     -1.010917      1.091749
  H      -4.594014     -1.881726      4.705763
  H      -3.108073     -2.144121      3.760830
  H      -1.917910      0.291992      3.086959
  H      -0.009229      1.037526      2.233116
  H      -8.414532      9.765522      5.817033
  H      -7.765133     10.134248      4.208284
  H      -9.523987     10.301913      4.518101
  H      -6.305800      8.641307      5.239358
  H      -4.276670      7.909218      5.840333
  H      -2.960143      5.087708      4.923019
  H      -3.434250      4.733655      6.580361
  H      -7.393461      3.900006      4.238461
  H      -9.823810      6.406534      3.646533
  H     -11.908126      5.136982      5.039398
  H     -12.939157      5.019153      6.511609
  H     -12.832169      6.550937      5.632216
  H      -8.887460      6.871139      7.894102
  H      -5.872490      5.107321      8.519337
  H      -6.738405      1.412794      6.398941
  H      -6.671699      0.926561      8.098867
  H      -8.730647      2.028324      6.864525
  H     -11.732191      3.583074      6.233242
  N      -4.701087      0.850502      3.750862
  N      -5.555982      1.530047      2.851612
  H      -6.331635      0.892692      2.599092
  H      -5.922995      2.372469      3.332634
  H      -5.071690      1.784631      1.970972
97
Coordinates from ORCA-job orca E -6716.330669275212
  N      -3.045954     -0.344316      4.950193
  Mo     -3.880874      1.425558      5.429744
  N      -4.803644      1.182868      7.142739
  C      -4.073286      0.955791      8.393390
  C      -2.745395      0.304200      8.092963
  N      -2.100157      1.007206      6.949771
  C      -1.108981      0.130636      6.285966
  C      -1.856329     -0.936888      5.524911
  C      -1.490127      2.307333      7.320575
  C      -1.486700      3.149800      6.056396
  N      -2.848223      3.104228      5.506315
  H      -1.216396     -1.366782      4.734328
  H      -2.127591     -1.783916      6.187136
  H      -0.525785      0.748899      5.591090
  H      -0.416702     -0.297193      7.029854
  H      -1.191424      4.185756      6.279058
  H      -0.764016      2.759129      5.323188
  H      -2.122199      2.782227      8.082584
  H      -0.481732      2.154513      7.741149
  H      -4.661056      0.314016      9.072728
  H      -3.930887      1.922340      8.904144
  H      -2.901776     -0.737345      7.786419
  H      -2.085275      0.311903      8.975541
  C       0.500263      0.789861     -1.620842
  C      -1.005663      0.777831     -1.669053
  O      -1.597183      1.019387     -2.716928
  C      -1.805241      0.443262     -0.433086
  C      -3.133684      0.072776     -0.638082
  C      -3.999214     -0.280513      0.410322
  O      -5.257159     -0.644466      0.114013
  C      -3.508710     -0.231442      1.746595
  C      -4.443535     -0.552250      2.907691
  O      -5.609667     -1.027287      2.569435
  C      -3.764865     -1.270532      4.088322
  C      -2.172800      0.159554      1.948357
  C      -1.319811      0.479241      0.898150
  O      -0.024103      0.877026      1.133795
  C      -8.675803      9.765335      4.939070
  C      -8.918792      8.342481      4.529074
  O     -10.042285      8.003952      4.094706
  C      -7.854648      7.336694      4.657083
  C      -6.566466      7.663457      5.117864
  C      -5.578925      6.700703      5.270298
  O      -4.328981      7.008940      5.723999
  C      -5.867972      5.331734      4.980514
  C      -4.925860      4.270236      5.200670
  O      -5.306783      3.045648      5.053073
  C      -3.499180      4.406556      5.592111
  C      -7.163268      5.006277      4.518655
  C      -8.142865      5.973854      4.331541
  O      -9.349630      5.604231      3.874674
  C     -12.306392      5.577178      5.862584
  C     -11.171463      6.065134      6.733511
  O     -11.163028      7.224651      7.130942
  C     -10.015086      5.156293      7.071131
  C      -8.906071      5.792943      7.635546
  C      -7.721345      5.117958      7.921104
  O      -6.689710      5.813613      8.435906
  C      -7.628997      3.725188      7.618430
  C      -6.344111      3.050598      7.776034
  O      -5.350588      3.665938      8.221313
  C      -6.186463      1.588964      7.338270
  C      -8.760114      3.075471      7.092342
  C      -9.945231      3.754964      6.825899
  O     -10.954872      2.982919      6.330718
  H       0.847306      1.690173     -1.091576
  H       0.883161      0.799787     -2.647412
  H       0.895539     -0.068965     -1.062042
  H      -3.507978      0.046788     -1.662513
  H      -5.664074     -0.874885      1.031260
  H      -4.572179     -1.785439      4.638180
  H      -3.077273     -2.041569      3.702054
  H      -1.807269      0.241398      2.974272
  H       0.143007      0.807304      2.090578
  H      -8.436881      9.811842      6.013283
  H      -7.824490     10.199310      4.394122
  H      -9.577219     10.354872      4.744105
  H      -6.333347      8.698159      5.377108
  H      -4.287252      7.963956      5.918094
  H      -2.985569      5.163137      4.971529
  H      -3.446888      4.792990      6.629375
  H      -7.429722      3.967537      4.331215
  H      -9.877894      6.479335      3.829843
  H     -11.940800      5.031456      4.979423
  H     -12.984094      4.925206      6.443652
  H     -12.894542      6.441572      5.534662
  H      -8.972396      6.863400      7.831398
  H      -5.942580      5.142091      8.517182
  H      -6.744405      1.434254      6.407061
  H      -6.667935      0.951770      8.105743
  H      -8.741103      2.007974      6.873526
  H     -11.768441      3.506923      6.222275
  N      -4.733881      0.942189      3.754137
  N      -5.617515      1.667152      2.920668
  H      -6.403590      1.032621      2.662620
  H      -5.962550      2.486525      3.454148
  H      -5.158354      1.962763      2.036315
97
Coordinates from ORCA-job orca E -6716.334029163018
  N      -3.012689     -0.378005      4.980599
  Mo     -3.867445      1.369917      5.460435
  N      -4.836526      1.125898      7.143464
  C      -4.132049      0.885668      8.407281
  C      -2.796856      0.240436      8.133206
  N      -2.125231      0.957581      7.012800
  C      -1.110381      0.091968      6.367288
  C      -1.833741     -0.971956      5.580156
  C      -1.535843      2.260271      7.408280
  C      -1.503175      3.107616      6.147389
  N      -2.848244      3.047993      5.555595
  H      -1.175348     -1.396279      4.801851
  H      -2.119992     -1.824164      6.229145
  H      -0.514954      0.721219      5.692588
  H      -0.434264     -0.335105      7.126151
  H      -1.230267      4.146593      6.383390
  H      -0.753267      2.728359      5.436156
  H      -2.191866      2.727656      8.154522
  H      -0.538499      2.110931      7.855300
  H      -4.733151      0.236976      9.068033
  H      -4.002007      1.848079      8.929062
  H      -2.939872     -0.799346      7.814298
  H      -2.159659      0.245209      9.032446
  C       0.400449      1.016870     -1.677136
  C      -1.105685      0.969645     -1.682767
  O      -1.732333      1.214638     -2.709356
  C      -1.860635      0.593211     -0.430480
  C      -3.184197      0.192903     -0.602998
  C      -4.009600     -0.206806      0.463071
  O      -5.257496     -0.618836      0.198572
  C      -3.483491     -0.166148      1.784116
  C      -4.409144     -0.504098      2.962150
  O      -5.569856     -0.998270      2.601667
  C      -3.708638     -1.291360      4.091343
  C      -2.151748      0.251566      1.953836
  C      -1.336699      0.611627      0.886825
  O      -0.043821      1.037039      1.094413
  C      -8.686390      9.667575      4.622415
  C      -8.900146      8.234544      4.233214
  O      -9.993675      7.882403      3.736672
  C      -7.841136      7.237577      4.443810
  C      -6.584584      7.580634      4.976110
  C      -5.600076      6.628403      5.198134
  O      -4.383831      6.951390      5.726529
  C      -5.858450      5.252972      4.904941
  C      -4.917727      4.204762      5.175085
  O      -5.286409      2.974231      5.024084
  C      -3.505659      4.350622      5.611590
  C      -7.124383      4.911346      4.376819
  C      -8.100306      5.867083      4.124256
  O      -9.277692      5.478350      3.610773
  C     -12.261956      5.758700      6.057946
  C     -11.105414      6.179167      6.935129
  O     -11.072268      7.312375      7.401811
  C      -9.963545      5.230556      7.207493
  C      -8.836028      5.812662      7.792749
  C      -7.663755      5.098888      8.029764
  O      -6.610420      5.747038      8.562201
  C      -7.607870      3.718952      7.664034
  C      -6.341425      3.006429      7.796892
  O      -5.336958      3.577877      8.275605
  C      -6.215121      1.552151      7.325315
  C      -8.756496      3.122950      7.112212
  C      -9.925140      3.844143      6.883585
  O     -10.951249      3.127414      6.341608
  H       0.742456      1.912738     -1.136919
  H       0.753660      1.057593     -2.713639
  H       0.830698      0.155510     -1.148532
  H      -3.588733      0.172302     -1.616338
  H      -5.615687     -0.907920      1.121403
  H      -4.511169     -1.827754      4.627178
  H      -3.019593     -2.040970      3.671194
  H      -1.763035      0.330182      2.970893
  H       0.152640      0.946652      2.043946
  H      -8.511248      9.740383      5.707786
  H      -7.805381     10.091609      4.118194
  H      -9.576614     10.248430      4.361083
  H      -6.374957      8.620679      5.234797
  H      -4.360266      7.909414      5.909227
  H      -2.977989      5.099230      4.992768
  H      -3.478746      4.750839      6.643987
  H      -7.371498      3.868841      4.184214
  H      -9.816912      6.345633      3.537189
  H     -11.918238      5.258015      5.140007
  H     -12.939777      5.083634      6.612106
  H     -12.842299      6.648632      5.789807
  H      -8.877401      6.872650      8.044682
  H      -5.878467      5.055445      8.604998
  H      -6.765624      1.423058      6.385833
  H      -6.715607      0.910644      8.076634
  H      -8.764391      2.067066      6.841428
  H     -11.751785      3.676786      6.264569
  N      -4.685242      0.844209      3.758381
  N      -5.573840      1.557926      2.920560
  H      -6.357952      0.921470      2.660266
  H      -5.919573      2.375755      3.458344
  H      -5.123119      1.856571      2.030706
97
Coordinates from ORCA-job orca E -6716.331140730119
  N      -2.963147     -0.412632      5.079181
  Mo     -3.788828      1.351275      5.527713
  N      -4.789964      1.145969      7.199315
  C      -4.105275      0.914679      8.475875
  C      -2.771798      0.253994      8.224759
  N      -2.080333      0.945914      7.100220
  C      -1.066471      0.060094      6.478843
  C      -1.794088     -1.010735      5.700279
  C      -1.480364      2.247181      7.486590
  C      -1.414809      3.073299      6.215580
  N      -2.751732      3.018117      5.605840
  H      -1.133180     -1.455366      4.935467
  H      -2.098111     -1.849878      6.357435
  H      -0.458920      0.673056      5.800215
  H      -0.402049     -0.359555      7.252034
  H      -1.134190      4.112476      6.441140
  H      -0.659541      2.676643      5.520229
  H      -2.144182      2.735134      8.212584
  H      -0.493905      2.091339      7.955040
  H      -4.718870      0.273904      9.132953
  H      -3.976846      1.879693      8.993023
  H      -2.921352     -0.789479      7.921851
  H      -2.143328      0.266795      9.130252
  C       0.005125      1.261758     -1.769532
  C      -1.497615      1.208731     -1.665153
  O      -2.199509      1.505155     -2.627935
  C      -2.153711      0.757625     -0.384639
  C      -3.486569      0.354516     -0.477512
  C      -4.222233     -0.109294      0.625627
  O      -5.486478     -0.525519      0.450553
  C      -3.598683     -0.135287      1.898980
  C      -4.446260     -0.550628      3.116298
  O      -5.644554     -1.016921      2.820612
  C      -3.685317     -1.335312      4.215396
  C      -2.262756      0.283400      1.993109
  C      -1.531065      0.707291      0.887986
  O      -0.226487      1.128210      1.021709
  C      -8.518531      9.693949      4.807925
  C      -8.771306      8.269833      4.409583
  O      -9.896217      7.938267      3.972745
  C      -7.716773      7.256188      4.560416
  C      -6.434557      7.583326      5.036860
  C      -5.454104      6.619144      5.219990
  O      -4.210717      6.929512      5.687782
  C      -5.743675      5.245836      4.948206
  C      -4.809639      4.188025      5.207968
  O      -5.186828      2.958041      5.065611
  C      -3.398738      4.327014      5.641113
  C      -7.032560      4.920229      4.467241
  C      -8.004690      5.888567      4.247557
  O      -9.201001      5.513308      3.770242
  C     -12.221824      5.508135      5.569960
  C     -11.112031      6.028996      6.454053
  O     -11.116873      7.200566      6.814092
  C      -9.969483      5.130901      6.863315
  C      -8.876390      5.786053      7.437921
  C      -7.702087      5.120934      7.784898
  O      -6.687052      5.837785      8.302866
  C      -7.604953      3.715433      7.537872
  C      -6.332147      3.035046      7.756897
  O      -5.339975      3.651346      8.205306
  C      -6.173780      1.565103      7.350583
  C      -8.722706      3.049874      7.002451
  C      -9.896662      3.721225      6.674501
  O     -10.893500      2.933866      6.178628
  H       0.386519      2.128229     -1.208436
  H       0.280481      1.360085     -2.825639
  H       0.473451      0.374853     -1.321692
  H      -3.969730      0.383979     -1.455637
  H      -5.742690     -0.875180      1.390071
  H      -4.469365     -1.867001      4.783205
  H      -3.013122     -2.086289      3.774840
  H      -1.797914      0.311842      2.982353
  H       0.041773      0.983282      1.946510
  H      -8.283240      9.749812      5.882760
  H      -7.660682     10.113451      4.261540
  H      -9.413712     10.289718      4.603146
  H      -6.201186      8.620955      5.284464
  H      -4.166240      7.888093      5.863569
  H      -2.865711      5.065155      5.014222
  H      -3.370730      4.739665      6.668532
  H      -7.302201      3.881009      4.288251
  H      -9.726286      6.388506      3.694944
  H     -11.829963      4.931541      4.718057
  H     -12.914096      4.873931      6.154055
  H     -12.802562      6.358432      5.195550
  H      -8.947020      6.863033      7.592579
  H      -5.942723      5.170632      8.436032
  H      -6.711117      1.392538      6.410605
  H      -6.677795      0.946606      8.118603
  H      -8.700951      1.974350      6.825829
  H     -11.704797      3.453409      6.037112
  N      -4.588862      0.792665      3.809252
  N      -5.478589      1.480332      2.945540
  H      -6.256444      0.837459      2.694086
  H      -5.827180      2.315834      3.455495
  H      -5.023139      1.752876      2.051929
97
Coordinates from ORCA-job orca E -6716.335178600625
  N      -2.935300     -0.375770      5.030623
  Mo     -3.785925      1.389691      5.475642
  N      -4.824897      1.154362      7.130015
  C      -4.174307      0.889690      8.416117
  C      -2.830762      0.244790      8.177892
  N      -2.127283      0.967471      7.083512
  C      -1.083637      0.107998      6.478998
  C      -1.775170     -0.965410      5.674842
  C      -1.552123      2.269227      7.511893
  C      -1.454835      3.126745      6.265874
  N      -2.769638      3.073349      5.616293
  H      -1.087358     -1.392137      4.922746
  H      -2.085921     -1.815229      6.313598
  H      -0.467262      0.735098      5.822438
  H      -0.434186     -0.311615      7.264909
  H      -1.188733      4.162002      6.525885
  H      -0.677075      2.757742      5.580285
  H      -2.244549      2.734777      8.226085
  H      -0.580339      2.113432      8.010265
  H      -4.800931      0.226151      9.037375
  H      -4.065246      1.838656      8.966957
  H      -2.965253     -0.793097      7.849752
  H      -2.218556      0.242097      9.094886
  C       0.196533      1.066159     -1.812661
  C      -1.309596      1.047623     -1.741059
  O      -1.983218      1.351674     -2.721852
  C      -2.002135      0.621726     -0.474645
  C      -3.344196      0.246436     -0.592886
  C      -4.109883     -0.185592      0.498093
  O      -5.391822     -0.559012      0.302780
  C      -3.515697     -0.212914      1.786415
  C      -4.373194     -0.616797      3.003726
  O      -5.588629     -1.073548      2.737087
  C      -3.626536     -1.321895      4.157902
  C      -2.176421      0.177998      1.905795
  C      -1.409873      0.571537      0.810361
  O      -0.098192      0.958483      0.969998
  C      -8.642330      9.653655      4.717513
  C      -8.849941      8.229280      4.293164
  O      -9.939200      7.884725      3.784936
  C      -7.786689      7.230812      4.489036
  C      -6.534701      7.576161      5.026477
  C      -5.542046      6.629343      5.238410
  O      -4.327599      6.959809      5.762102
  C      -5.792414      5.257080      4.933486
  C      -4.842458      4.210124      5.200073
  O      -5.193570      2.980391      5.028975
  C      -3.444935      4.368543      5.661441
  C      -7.054098      4.911806      4.398705
  C      -8.036359      5.862705      4.149715
  O      -9.204893      5.469144      3.620341
  C     -12.282258      5.681200      5.909893
  C     -11.145704      6.129731      6.800389
  O     -11.146646      7.262723      7.266296
  C      -9.988585      5.206007      7.094656
  C      -8.878886      5.814236      7.689517
  C      -7.697150      5.122919      7.950593
  O      -6.665357      5.793667      8.497833
  C      -7.612043      3.740822      7.594988
  C      -6.342001      3.039075      7.750853
  O      -5.344099      3.614809      8.238141
  C      -6.204177      1.587503      7.273912
  C      -8.742588      3.120646      7.032530
  C      -9.921481      3.817525      6.786536
  O     -10.932640      3.075092      6.253082
  H       0.584632      1.929272     -1.251190
  H       0.497106      1.150010     -2.863183
  H       0.635991      0.173010     -1.348283
  H      -3.806427      0.280416     -1.580771
  H      -5.670459     -0.882848      1.255319
  H      -4.413782     -1.856977      4.718478
  H      -2.925086     -2.069111      3.759441
  H      -1.723945      0.201965      2.903362
  H       0.146324      0.815859      1.901779
  H      -8.465083      9.707011      5.803287
  H      -7.764112     10.091509      4.219883
  H      -9.534641     10.236757      4.468267
  H      -6.333279      8.615026      5.295359
  H      -4.313481      7.915584      5.957065
  H      -2.914374      5.132537      5.064496
  H      -3.454776      4.760173      6.698115
  H      -7.293185      3.869841      4.193966
  H      -9.746869      6.330886      3.536997
  H     -11.918185      5.187051      4.995830
  H     -12.950916      4.991584      6.457583
  H     -12.879574      6.557024      5.633222
  H      -8.944091      6.874847      7.934073
  H      -5.920786      5.117177      8.557979
  H      -6.734897      1.467638      6.322209
  H      -6.728038      0.944267      8.007690
  H      -8.728087      2.062119      6.772803
  H     -11.740508      3.611176      6.162377
  N      -4.557185      0.877926      3.729242
  N      -5.440962      1.587882      2.870533
  H      -6.196235      0.927533      2.580782
  H      -5.816052      2.406531      3.386740
  H      -4.954061      1.890841      2.007247
97
Coordinates from ORCA-job orca E -6716.337025076486
  N      -3.000254     -0.328322      4.940789
  Mo     -3.840063      1.423568      5.436940
  N      -4.833467      1.175921      7.113860
  C      -4.148088      0.904754      8.380133
  C      -2.811446      0.263095      8.099358
  N      -2.139631      0.992063      6.988029
  C      -1.115404      0.133071      6.346927
  C      -1.828526     -0.930286      5.548394
  C      -1.550210      2.289866      7.410205
  C      -1.487712      3.156506      6.167623
  N      -2.820349      3.105663      5.552575
  H      -1.160899     -1.344988      4.772931
  H      -2.125066     -1.789335      6.182300
  H      -0.516126      0.765271      5.679692
  H      -0.445975     -0.294555      7.111259
  H      -1.216816      4.190215      6.428262
  H      -0.726990      2.793417      5.459410
  H      -2.221328      2.750414      8.147157
  H      -0.565108      2.128221      7.879645
  H      -4.756503      0.235788      9.013394
  H      -4.025874      1.850499      8.934064
  H      -2.955633     -0.772391      7.768765
  H      -2.172133      0.254820      8.997329
  C       0.498539      0.797004     -1.691109
  C      -1.008813      0.826857     -1.711900
  O      -1.610580      1.104087     -2.745804
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  C      -5.596883      6.661349      5.237867
  O      -4.367257      6.992226      5.725080
  C      -5.858031      5.287928      4.944804
  C      -4.901505      4.241836      5.185895
  O      -5.256464      3.011699      5.023897
  C      -3.491138      4.401315      5.611987
  C      -7.136547      4.941908      4.452644
  C      -8.124937      5.893741      4.233768
  O      -9.314247      5.504029      3.749515
  C     -12.321117      5.701076      6.051478
  C     -11.161339      6.148121      6.911953
  O     -11.141022      7.286766      7.363669
  C     -10.002691      5.220169      7.185847
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  H       0.880682      1.672711     -1.145353
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  H       0.879517     -0.086722     -1.161835
  H      -3.533494      0.153753     -1.675641
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  H      -3.008616     -1.980235      3.628765
  H      -1.740156      0.225404      2.932700
  H       0.209469      0.723503      2.025644
  H      -8.508988      9.755595      5.859835
  H      -7.862038     10.121287      4.249776
  H      -9.624192     10.260147      4.553239
  H      -6.382822      8.648796      5.308968
  H      -4.345788      7.948860      5.914827
  H      -2.975106      5.161764      4.997779
  H      -3.470809      4.796215      6.646901
  H      -7.384681      3.899325      4.261572
  H      -9.855400      6.367010      3.687328
  H     -11.981615      5.196654      5.133885
  H     -12.982483      5.021529      6.619900
  H     -12.917979      6.579195      5.781130
  H      -8.927922      6.891668      7.981266
  H      -5.900582      5.114880      8.546034
  H      -6.764077      1.474129      6.354180
  H      -6.711480      0.956913      8.040938
  H      -8.764675      2.067727      6.860213
  H     -11.787402      3.620709      6.318443
  N      -4.661252      0.893286      3.712438
  N      -5.577474      1.596160      2.888844
  H      -6.340870      0.919928      2.648911
  H      -5.930853      2.412730      3.417298
  H      -5.132313      1.892509      1.999514
97
Coordinates from ORCA-job orca E -6716.338749369991
  N      -2.959720     -0.327404      4.967123
  Mo     -3.800168      1.427078      5.445696
  N      -4.831004      1.183629      7.101871
  C      -4.173534      0.889986      8.378435
  C      -2.830624      0.253325      8.117751
  N      -2.140846      0.991584      7.023110
  C      -1.098512      0.140712      6.399826
  C      -1.794826     -0.926445      5.592192
  C      -1.563933      2.287400      7.468949
  C      -1.468769      3.160452      6.233262
  N      -2.784564      3.108718      5.581822
  H      -1.114081     -1.339660      4.827205
  H      -2.098936     -1.786126      6.221542
  H      -0.493379      0.777085      5.741577
  H      -0.439377     -0.281344      7.175975
  H      -1.208634      4.193383      6.507591
  H      -0.687726      2.804571      5.543721
  H      -2.256410      2.743381      8.188883
  H      -0.593071      2.122569      7.966034
  H      -4.794881      0.207836      8.984700
  H      -4.065809      1.824905      8.953413
  H      -2.966512     -0.780509      7.778595
  H      -2.206472      0.241239      9.026140
  C       0.379334      0.825704     -1.780783
  C      -1.127274      0.874368     -1.741603
  O      -1.764589      1.190717     -2.742690
  C      -1.866113      0.515326     -0.480259
  C      -3.222726      0.204589     -0.621252
  C      -4.034505     -0.159824      0.461348
  O      -5.326722     -0.483828      0.247461
  C      -3.469016     -0.171761      1.762827
  C      -4.378997     -0.466711      2.970327
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  C      -2.114537      0.149455      1.907044
  C      -1.304455      0.469951      0.818907
  O       0.021345      0.792351      0.999553
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  C      -8.915960      8.233606      4.394319
  O     -10.017480      7.877812      3.922438
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  C      -5.572580      6.650844      5.242793
  O      -4.347782      6.985615      5.739245
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  C      -4.864610      4.235878      5.181786
  O      -5.212126      3.003935      5.012508
  C      -3.460592      4.401900      5.627078
  C      -7.097446      4.928788      4.434633
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  O      -9.272963      5.482031      3.721746
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  C     -11.168947      6.136128      6.850163
  O     -11.154838      7.277889      7.294646
  C     -10.011009      5.212276      7.140835
  C      -8.891456      5.826532      7.710696
  C      -7.706598      5.137343      7.960006
  O      -6.663017      5.810168      8.482312
  C      -7.626043      3.754471      7.613454
  C      -6.348215      3.062939      7.744793
  O      -5.348022      3.646736      8.217028
  C      -6.208763      1.614833      7.259588
  C      -8.765866      3.126599      7.079404
  C      -9.950529      3.819410      6.849183
  O     -10.969711      3.068942      6.342235
  H       0.794390      1.681158     -1.226887
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  H      -3.658253      0.231443     -1.621170
  H      -5.640967     -0.810378      1.192193
  H      -4.456824     -1.789785      4.636251
  H      -2.970720     -1.989239      3.663012
  H      -1.683951      0.182382      2.912767
  H       0.237821      0.658755      1.939508
  H      -8.485502      9.720544      5.884206
  H      -7.853613     10.106038      4.272621
  H      -9.613735     10.234105      4.592050
  H      -6.371574      8.632574      5.327901
  H      -4.333743      7.940526      5.938248
  H      -2.939515      5.163385      5.018248
  H      -3.456152      4.799645      6.661011
  H      -7.338058      3.886506      4.232563
  H      -9.818658      6.342412      3.659352
  H     -11.959242      5.174363      5.064129
  H     -12.985469      5.008442      6.533492
  H     -12.906007      6.561251      5.687300
  H      -8.952038      6.890047      7.943379
  H      -5.921933      5.130988      8.542246
  H      -6.745942      1.498982      6.310822
  H      -6.726107      0.964939      7.992239
  H      -8.754026      2.066264      6.828132
  H     -11.782596      3.599414      6.264973
  N      -4.601943      0.898661      3.696338
  N      -5.524195      1.615776      2.886502
  H      -6.261586      0.927307      2.605679
  H      -5.904250      2.403891      3.438016
  H      -5.073784      1.955207      2.014920
97
Coordinates from ORCA-job orca E -6716.339247430879
  N      -2.903203     -0.319699      5.014913
  Mo     -3.761630      1.428102      5.499687
  N      -4.836410      1.154309      7.122485
  C      -4.212256      0.835262      8.409469
  C      -2.859438      0.211614      8.166066
  N      -2.151296      0.978095      7.102048
  C      -1.079594      0.151474      6.491753
  C      -1.740448     -0.912338      5.651361
  C      -1.595574      2.269084      7.592496
  C      -1.467829      3.168472      6.380535
  N      -2.759523      3.115013      5.684551
  H      -1.040633     -1.305273      4.892373
  H      -2.046656     -1.784680      6.261204
  H      -0.466502      0.806297      5.859660
  H      -0.435957     -0.273713      7.278980
  H      -1.229601      4.198208      6.685647
  H      -0.660057      2.838154      5.709578
  H      -2.312366      2.705984      8.300459
  H      -0.639780      2.097435      8.115517
  H      -4.845372      0.136344      8.983386
  H      -4.124368      1.757150      9.008650
  H      -2.982780     -0.815181      7.801102
  H      -2.253460      0.182789      9.086264
  C       0.208134      0.918319     -1.900758
  C      -1.298006      0.920333     -1.818533
  O      -1.972643      1.192675     -2.808580
  C      -1.987453      0.556096     -0.532673
  C      -3.340591      0.209511     -0.626398
  C      -4.108109     -0.156094      0.486252
  O      -5.401834     -0.501044      0.322961
  C      -3.502271     -0.144847      1.769544
  C      -4.354490     -0.476301      3.018612
  O      -5.561857     -0.988636      2.731471
  C      -3.583763     -1.244017      4.113430
  C      -2.153841      0.213565      1.866030
  C      -1.385868      0.541879      0.748043
  O      -0.062710      0.897117      0.884557
  C      -8.666389      9.649549      4.733521
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  O      -9.965874      7.866435      3.834504
  C      -7.801895      7.227109      4.520856
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  O     -11.121544      7.284588      7.210224
  C      -9.987921      5.210402      7.091475
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  C      -7.619339      3.740131      7.607540
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  O      -5.351053      3.603309      8.255046
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  C      -9.931072      3.816324      6.805513
  O     -10.947210      3.069466      6.287158
  H       0.611500      1.791780     -1.366718
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  H      -5.669723     -0.786548      1.302071
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  H      -2.865326     -1.948163      3.668267
  H      -1.688087      0.264426      2.855530
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  H      -8.469981      9.719051      5.814846
  H      -7.799238     10.084640      4.214243
  H      -9.565489     10.225404      4.491701
  H      -6.352305      8.624335      5.309867
  H      -4.325197      7.942048      5.962580
  H      -2.904748      5.165557      5.098162
  H      -3.468646      4.812641      6.727850
  H      -7.289214      3.868705      4.232093
  H      -9.767143      6.309948      3.600640
  H     -11.904872      5.168205      4.983455
  H     -12.949903      5.014579      6.440534
  H     -12.855318      6.561963      5.585991
  H      -8.934738      6.884286      7.909623
  H      -5.928083      5.110968      8.576637
  H      -6.731563      1.498355      6.293390
  H      -6.753009      0.939654      7.966570
  H      -8.742728      2.057422      6.803417
  H     -11.759942      3.599951      6.206976
  N      -4.516673      0.897726      3.713240
  N      -5.437683      1.579412      2.868537
  H      -6.130030      0.845908      2.572447
  H      -5.863042      2.357388      3.400315
  H      -4.965779      1.929369      2.014544
97
Coordinates from ORCA-job orca E -6716.339814168561
  N      -2.950002     -0.368164      5.011690
  Mo     -3.795716      1.387560      5.504166
  N      -4.842648      1.131475      7.145774
  C      -4.202363      0.814037      8.424479
  C      -2.859563      0.178044      8.159400
  N      -2.166987      0.935538      7.078322
  C      -1.105777      0.101821      6.458599
  C      -1.780741     -0.962933      5.632791
  C      -1.595060      2.226117      7.555044
  C      -1.479645      3.121930      6.338883
  N      -2.778427      3.070029      5.657177
  H      -1.094053     -1.360367      4.864310
  H      -2.081472     -1.831828      6.250242
  H      -0.498546      0.751099      5.815538
  H      -0.454185     -0.321352      7.240251
  H      -1.235867      4.151904      6.639030
  H      -0.679704      2.789098      5.659680
  H      -2.297082      2.670010      8.273273
  H      -0.632448      2.048963      8.063332
  H      -4.832700      0.123578      9.011327
  H      -4.097003      1.738170      9.017488
  H      -2.998505     -0.848697      7.799911
  H      -2.235239      0.147663      9.067043
  C       0.239434      1.160773     -1.766626
  C      -1.263129      1.027676     -1.747010
  O      -1.915387      1.222692     -2.769817
  C      -1.973052      0.626503     -0.483684
  C      -3.289091      0.169992     -0.625209
  C      -4.070581     -0.241769      0.461228
  O      -5.317337     -0.710160      0.246055
  C      -3.522764     -0.157670      1.769219
  C      -4.391799     -0.513706      3.003150
  O      -5.601803     -1.025320      2.694778
  C      -3.627679     -1.284776      4.097805
  C      -2.210534      0.305211      1.911609
  C      -1.424931      0.676573      0.819219
  O      -0.140756      1.138063      1.002984
  C      -8.646113      9.634409      4.635615
  C      -8.876724      8.191781      4.293825
  O      -9.985269      7.826852      3.848716
  C      -7.807235      7.196935      4.490929
  C      -6.538129      7.556469      4.972583
  C      -5.540200      6.613338      5.183363
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  C      -4.844527      4.193464      5.192699
  O      -5.190277      2.960546      5.048555
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  C      -7.082783      4.874609      4.447358
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  C      -9.932742      5.258282      7.095672
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  C      -7.632903      5.154041      7.923864
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  C      -7.584799      3.759701      7.618660
  C      -6.323857      3.041519      7.770124
  O      -5.310894      3.608489      8.235367
  C      -6.213316      1.588269      7.294409
  C      -8.738854      3.142359      7.102834
  C      -9.907629      3.855188      6.853359
  O     -10.946819      3.113077      6.375740
  H       0.539965      2.071720     -1.227502
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  H      -7.792162     10.042292      4.074191
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  H      -6.325581      8.602928      5.200524
  H      -4.289666      7.920368      5.822780
  H      -2.911713      5.105505      5.017670
  H      -3.454700      4.801696      6.664234
  H      -7.334115      3.827305      4.289050
  H      -9.806220      6.275705      3.654758
  H     -11.899074      5.170563      5.035720
  H     -12.911394      5.096515      6.521391
  H     -12.808043      6.606281      5.603142
  H      -8.833216      6.936891      7.840927
  H      -5.852099      5.120984      8.519300
  H      -6.748914      1.479532      6.343907
  H      -6.746014      0.951538      8.027267
  H      -8.752552      2.074312      6.885729
  H     -11.752782      3.654642      6.300631
  N      -4.601016      0.837251      3.739636
  N      -5.542106      1.510478      2.909623
  H      -6.233051      0.753929      2.648815
  H      -5.957625      2.291387      3.442254
  H      -5.089853      1.852278      2.042559
97
Coordinates from ORCA-job orca E -6716.340460678214
  N      -2.983867     -0.341400      4.936028
  Mo     -3.819274      1.415143      5.440345
  N      -4.850949      1.159157      7.094479
  C      -4.203948      0.821511      8.364127
  C      -2.860368      0.194703      8.082186
  N      -2.183738      0.958754      6.995864
  C      -1.127589      0.128364      6.366137
  C      -1.811078     -0.938229      5.547709
  C      -1.611057      2.248746      7.474475
  C      -1.501769      3.150849      6.261562
  N      -2.803502      3.099727      5.583863
  H      -1.128072     -1.328061      4.772717
  H      -2.102970     -1.811653      6.163334
  H      -0.531386      0.779318      5.714793
  H      -0.465383     -0.290939      7.140813
  H      -1.258522      4.179280      6.567031
  H      -0.702994      2.823789      5.577942
  H      -2.312674      2.689037      8.195109
  H      -0.647732      2.071291      7.981290
  H      -4.828870      0.116124      8.939222
  H      -4.101146      1.733981      8.975357
  H      -2.998147     -0.831400      7.721793
  H      -2.224289      0.164840      8.981455
  C       0.491089      0.905032     -1.677980
  C      -1.016900      0.876154     -1.702851
  O      -1.623061      1.114328     -2.744590
  C      -1.791325      0.531297     -0.460999
  C      -3.131458      0.166828     -0.644001
  C      -3.974415     -0.183442      0.417579
  O      -5.251009     -0.550484      0.169768
  C      -3.459166     -0.134412      1.738755
  C      -4.386948     -0.445783      2.933334
  O      -5.585968     -0.937164      2.557844
  C      -3.678217     -1.250835      4.035419
  C      -2.125233      0.239993      1.926241
  C      -1.282156      0.552370      0.858826
  O       0.023947      0.924064      1.082958
  C      -8.768565      9.603831      4.678716
  C      -8.982084      8.157019      4.343852
  O     -10.096842      7.769039      3.935841
  C      -7.892728      7.180114      4.514710
  C      -6.620115      7.553902      4.975362
  C      -5.607480      6.621961      5.165769
  O      -4.375237      6.981133      5.622677
  C      -5.858810      5.240582      4.905911
  C      -4.886024      4.207738      5.152123
  O      -5.225719      2.974415      5.007661
  C      -3.479526      4.392453      5.583938
  C      -7.141223      4.868368      4.447055
  C      -8.146549      5.802825      4.228750
  O      -9.339134      5.388984      3.774765
  C     -12.271442      5.801242      6.117893
  C     -11.077729      6.246844      6.930989
  O     -11.014399      7.400102      7.340368
  C      -9.938917      5.296587      7.209696
  C      -8.786786      5.889478      7.736268
  C      -7.616822      5.169976      7.968241
  O      -6.538148      5.817670      8.450949
  C      -7.585117      3.781042      7.644672
  C      -6.322073      3.060707      7.757070
  O      -5.300033      3.626660      8.202188
  C      -6.219525      1.613246      7.261495
  C      -8.755016      3.175507      7.152172
  C      -9.926591      3.897401      6.944225
  O     -10.981133      3.167253      6.482995
  H       0.838569      1.795445     -1.133050
  H       0.857578      0.942195     -2.709891
  H       0.904358      0.037232     -1.146554
  H      -3.524737      0.146318     -1.661287
  H      -5.597338     -0.828699      1.127309
  H      -4.459448     -1.823457      4.566416
  H      -2.965665     -1.963016      3.592377
  H      -1.729789      0.314447      2.944696
  H       0.205119      0.827178      2.034747
  H      -8.498232      9.719459      5.739407
  H      -7.946800     10.029013      4.083210
  H      -9.690765     10.158280      4.478144
  H      -6.416879      8.601535      5.204979
  H      -4.364804      7.941476      5.793720
  H      -2.962047      5.135493      4.949745
  H      -3.476448      4.826032      6.603527
  H      -7.380914      3.819041      4.284681
  H      -9.888744      6.244083      3.692839
  H     -11.970682      5.251274      5.213416
  H     -12.937117      5.163398      6.728013
  H     -12.849960      6.685553      5.828679
  H      -8.810292      6.958793      7.947937
  H      -5.818709      5.116508      8.507730
  H      -6.766203      1.516834      6.315816
  H      -6.745674      0.968095      7.991807
  H      -8.779289      2.111036      6.920327
  H     -11.783400      3.716167      6.427443
  N      -4.654613      0.874101      3.682092
  N      -5.618933      1.564301      2.892085
  H      -6.290178      0.791683      2.615038
  H      -6.047373      2.315686      3.451381
  H      -5.188701      1.943502      2.029161
97
Coordinates from ORCA-job orca E -6716.341592231896
  N      -2.948475     -0.320852      4.955212
  Mo     -3.795480      1.430443      5.466196
  N      -4.851764      1.149027      7.100127
  C      -4.223036      0.795643      8.374778
  C      -2.871848      0.179106      8.103938
  N      -2.184178      0.962149      7.037630
  C      -1.112213      0.147635      6.410851
  C      -1.775949     -0.914374      5.570211
  C      -1.625419      2.247885      7.544905
  C      -1.502314      3.169654      6.348461
  N      -2.790818      3.119022      5.646537
  H      -1.082020     -1.289460      4.797363
  H      -2.066277     -1.797209      6.173086
  H      -0.512639      0.811853      5.775946
  H      -0.457253     -0.276122      7.189247
  H      -1.273684      4.195028      6.675160
  H      -0.688056      2.860607      5.674498
  H      -2.339853      2.673419      8.261881
  H      -0.668914      2.066590      8.063059
  H      -4.853620      0.079188      8.929641
  H      -4.134021      1.699638      9.000562
  H      -2.999588     -0.842384      7.726906
  H      -2.247721      0.139765      9.011107
  C       0.406562      0.903967     -1.768365
  C      -1.100341      0.833589     -1.771738
  O      -1.725933      1.028711     -2.811028
  C      -1.849647      0.505309     -0.509893
  C      -3.184662      0.110385     -0.663291
  C      -4.005559     -0.229789      0.418765
  O      -5.276586     -0.625993      0.195795
  C      -3.472578     -0.138674      1.731750
  C      -4.369482     -0.439430      2.953270
  O      -5.579030     -0.937654      2.615461
  C      -3.636581     -1.232288      4.048667
  C      -2.143456      0.267144      1.888533
  C      -1.322459      0.570127      0.801199
  O      -0.021602      0.975077      0.997202
  C      -8.757897      9.606317      4.691984
  C      -8.966728      8.163963      4.336669
  O     -10.067682      7.787545      3.882541
  C      -7.880935      7.184206      4.521957
  C      -6.618024      7.558767      5.008084
  C      -5.603792      6.630046      5.206718
  O      -4.381575      6.990124      5.689029
  C      -5.843385      5.250668      4.928635
  C      -4.868925      4.220352      5.181240
  O      -5.199737      2.986443      5.023750
  C      -3.470233      4.409473      5.635849
  C      -7.116310      4.876214      4.446242
  C      -8.124047      5.806791      4.221661
  O      -9.309114      5.385816      3.755408
  C     -12.248345      5.806959      6.048312
  C     -11.069364      6.243313      6.887595
  O     -11.007863      7.396016      7.299118
  C      -9.934923      5.290683      7.177331
  C      -8.792231      5.880206      7.727491
  C      -7.625460      5.160145      7.973904
  O      -6.557512      5.807680      8.479458
  C      -7.586877      3.772584      7.639725
  C      -6.326116      3.048227      7.761685
  O      -5.308969      3.601976      8.233119
  C      -6.221682      1.604999      7.253749
  C      -8.748603      3.170517      7.124072
  C      -9.917106      3.893301      6.901842
  O     -10.962693      3.165646      6.417116
  H       0.737006      1.815449     -1.248052
  H       0.757963      0.927787     -2.805948
  H       0.850490      0.059594     -1.223913
  H      -3.591376      0.056861     -1.674110
  H      -5.604769     -0.883167      1.166425
  H      -4.406573     -1.815585      4.584143
  H      -2.918225     -1.935661      3.600574
  H      -1.733801      0.375110      2.898044
  H       0.174191      0.907071      1.948571
  H      -8.519442      9.710206      5.761679
  H      -7.916510     10.033600      4.125905
  H      -9.671352     10.166735      4.468851
  H      -6.423252      8.605443      5.249800
  H      -4.378666      7.948718      5.870055
  H      -2.944820      5.154736      5.010685
  H      -3.486002      4.842963      6.655413
  H      -7.348592      3.826981      4.273353
  H      -9.870255      6.235143      3.688168
  H     -11.931999      5.266762      5.143055
  H     -12.925368      5.163412      6.639755
  H     -12.820844      6.694761      5.757763
  H      -8.820194      6.947938      7.946527
  H      -5.837731      5.106815      8.546923
  H      -6.756257      1.520504      6.300049
  H      -6.759432      0.954034      7.970267
  H      -8.768073      2.107832      6.882917
  H     -11.764836      3.713911      6.352993
  N      -4.595990      0.897677      3.686517
  N      -5.557885      1.566305      2.876126
  H      -6.174691      0.765402      2.550719
  H      -6.042538      2.282613      3.435151
  H      -5.109570      1.990286      2.043904
97
Coordinates from ORCA-job orca E -6716.341990399174
  N      -2.963396     -0.331419      4.939761
  Mo     -3.794371      1.432238      5.442679
  N      -4.859405      1.158805      7.075672
  C      -4.240230      0.788476      8.349842
  C      -2.886075      0.175356      8.079079
  N      -2.199901      0.959771      7.012769
  C      -1.125581      0.145650      6.387451
  C      -1.787413     -0.921585      5.550621
  C      -1.641775      2.244304      7.527411
  C      -1.508538      3.172289      6.337259
  N      -2.789890      3.122872      5.623767
  H      -1.092706     -1.291279      4.775251
  H      -2.070453     -1.806297      6.153530
  H      -0.529847      0.809892      5.748927
  H      -0.468147     -0.272498      7.166667
  H      -1.284070      4.195858      6.672901
  H      -0.687427      2.869518      5.668794
  H      -2.362509      2.668370      8.239061
  H      -0.690712      2.059322      8.054066
  H      -4.873967      0.061720      8.887631
  H      -4.158435      1.682128      8.991311
  H      -3.012158     -0.846341      7.702300
  H      -2.259761      0.137040      8.984704
  C       0.474953      0.909729     -1.702749
  C      -1.031382      0.833357     -1.737141
  O      -1.635006      1.012612     -2.792344
  C      -1.804387      0.503241     -0.490993
  C      -3.134570      0.101677     -0.670201
  C      -3.974885     -0.239966      0.395260
  O      -5.238776     -0.641663      0.146467
  C      -3.469845     -0.145367      1.719501
  C      -4.379562     -0.456674      2.930145
  O      -5.602184     -0.931281      2.589619
  C      -3.666623     -1.243511      4.043901
  C      -2.145928      0.266204      1.901259
  C      -1.304513      0.572147      0.829748
  O      -0.009818      0.982462      1.052568
  C      -8.801648      9.571288      4.712327
  C      -9.004269      8.129055      4.353829
  O     -10.116892      7.739995      3.941167
  C      -7.906128      7.158166      4.514151
  C      -6.640653      7.540297      4.986585
  C      -5.618290      6.617680      5.174149
  O      -4.393431      6.985440      5.642734
  C      -5.853917      5.237339      4.900543
  C      -4.872531      4.210534      5.148953
  O      -5.197956      2.976052      4.996449
  C      -3.473307      4.410267      5.598630
  C      -7.127848      4.856000      4.427411
  C      -8.142352      5.780731      4.209799
  O      -9.324558      5.354488      3.741068
  C     -12.258064      5.852935      6.146621
  C     -11.050929      6.291433      6.943538
  O     -10.976633      7.444787      7.351580
  C      -9.916236      5.333748      7.214316
  C      -8.762008      5.917632      7.746744
  C      -7.596074      5.191289      7.977698
  O      -6.518436      5.833244      8.469798
  C      -7.569829      3.803219      7.642977
  C      -6.312058      3.070130      7.745754
  O      -5.284298      3.614551      8.204702
  C      -6.224261      1.627967      7.230661
  C      -8.741974      3.207401      7.144427
  C      -9.909906      3.936407      6.939483
  O     -10.966690      3.214669      6.470985
  H       0.791162      1.824769     -1.180000
  H       0.847661      0.929897     -2.732950
  H       0.910578      0.069514     -1.145214
  H      -3.519601      0.044993     -1.689317
  H      -5.577906     -0.901641      1.111231
  H      -4.448658     -1.804722      4.585754
  H      -2.959742     -1.967052      3.610200
  H      -1.753956      0.374181      2.917518
  H       0.164722      0.919736      2.008355
  H      -8.523222      9.672091      5.772446
  H      -7.988725     10.013125      4.116435
  H      -9.730299     10.120742      4.528057
  H      -6.450680      8.587593      5.229276
  H      -4.395647      7.943281      5.827709
  H      -2.953033      5.152054      4.964692
  H      -3.491537      4.856429      6.612667
  H      -7.354485      3.805945      4.253665
  H      -9.884952      6.202162      3.660076
  H     -11.973627      5.307018      5.234138
  H     -12.916094      5.213884      6.763726
  H     -12.837595      6.740421      5.869689
  H      -8.781655      6.985337      7.966467
  H      -5.802746      5.127510      8.532474
  H      -6.761122      1.555713      6.277219
  H      -6.770139      0.979492      7.943196
  H      -8.770075      2.144880      6.903158
  H     -11.764013      3.770186      6.408468
  N      -4.584872      0.893041      3.654138
  N      -5.563784      1.523991      2.834896
  H      -6.135373      0.673769      2.519933
  H      -6.083996      2.226021      3.376048
  H      -5.128134      1.957687      2.002502
97
Coordinates from ORCA-job orca E -6716.342841575643
  N      -2.972092     -0.349285      4.941526
  Mo     -3.810358      1.411603      5.460002
  N      -4.869409      1.120208      7.090121
  C      -4.248601      0.737020      8.359825
  C      -2.894958      0.128311      8.078950
  N      -2.213240      0.928672      7.020528
  C      -1.132409      0.129730      6.385795
  C      -1.787021     -0.933493      5.539555
  C      -1.660323      2.209839      7.550148
  C      -1.529688      3.151801      6.370895
  N      -2.806701      3.101158      5.650974
  H      -1.094028     -1.289128      4.756142
  H      -2.058039     -1.826298      6.136078
  H      -0.542970      0.806291      5.754172
  H      -0.471343     -0.290867      7.160468
  H      -1.316655      4.173088      6.720807
  H      -0.701374      2.864094      5.704422
  H      -2.381597      2.622736      8.267699
  H      -0.707505      2.021625      8.072204
  H      -4.881910      0.005416      8.891252
  H      -4.165549      1.624760      9.009337
  H      -3.020912     -0.888165      7.687955
  H      -2.265507      0.079552      8.981723
  C       0.450396      1.044548     -1.670975
  C      -1.044508      0.850169     -1.731434
  O      -1.633164      0.922392     -2.807621
  C      -1.820735      0.530641     -0.483980
  C      -3.117791      0.035219     -0.665846
  C      -3.957630     -0.310443      0.399627
  O      -5.184682     -0.804957      0.145234
  C      -3.485772     -0.128357      1.726515
  C      -4.387083     -0.460797      2.939859
  O      -5.602223     -0.961888      2.587765
  C      -3.658326     -1.259474      4.030002
  C      -2.194296      0.377780      1.910192
  C      -1.353975      0.693103      0.840768
  O      -0.094119      1.199888      1.067527
  C      -8.771942      9.573205      4.625547
  C      -8.986367      8.126037      4.295213
  O     -10.096852      7.740892      3.873203
  C      -7.896930      7.148883      4.476827
  C      -6.627981      7.529558      4.941019
  C      -5.611852      6.602723      5.142079
  O      -4.382501      6.968840      5.599960
  C      -5.857607      5.220003      4.891226
  C      -4.881153      4.191131      5.151726
  O      -5.209783      2.956697      5.011598
  C      -3.481490      4.391475      5.600316
  C      -7.135506      4.839856      4.428555
  C      -8.144687      5.767645      4.199675
  O      -9.333676      5.339884      3.749639
  C     -12.224120      5.888376      6.163601
  C     -10.998362      6.322830      6.933630
  O     -10.902150      7.482248      7.319800
  C      -9.875417      5.352903      7.210910
  C      -8.710968      5.927664      7.731000
  C      -7.554536      5.188373      7.968365
  O      -6.466632      5.822485      8.447825
  C      -7.548769      3.795309      7.652460
  C      -6.301282      3.045680      7.762099
  O      -5.265663      3.579279      8.216227
  C      -6.230474      1.600279      7.252793
  C      -8.730685      3.209430      7.165592
  C      -9.889350      3.951886      6.954948
  O     -10.957212      3.238492      6.499272
  H       0.683903      2.003456     -1.184642
  H       0.844026      1.046868     -2.693572
  H       0.935555      0.265952     -1.066624
  H      -3.477349     -0.092332     -1.687991
  H      -5.539727     -1.004257      1.114977
  H      -4.426980     -1.845877      4.564217
  H      -2.937704     -1.959265      3.580781
  H      -1.829587      0.552146      2.927551
  H       0.061611      1.195290      2.028529
  H      -8.506108      9.692578      5.687109
  H      -7.946321      9.993436      4.031434
  H      -9.691975     10.128939      4.418209
  H      -6.428846      8.579804      5.163026
  H      -4.375794      7.930060      5.766577
  H      -2.956179      5.117529      4.952107
  H      -3.498036      4.858334      6.604747
  H      -7.370856      3.788665      4.275506
  H      -9.893348      6.187907      3.668388
  H     -11.962288      5.331681      5.250687
  H     -12.876547      5.261667      6.799063
  H     -12.799673      6.778879      5.888157
  H      -8.714715      6.998434      7.935955
  H      -5.761366      5.106982      8.520988
  H      -6.773988      1.529022      6.303081
  H      -6.776099      0.958587      7.971286
  H      -8.774683      2.144014      6.939443
  H     -11.748946      3.802228      6.438434
  N      -4.615836      0.882382      3.670559
  N      -5.612693      1.508204      2.868899
  H      -6.156505      0.622132      2.555970
  H      -6.147468      2.186689      3.423373
  H      -5.197454      1.967261      2.040686
97
Coordinates from ORCA-job orca E -6716.343621229760
  N      -2.984985     -0.308400      4.894170
  Mo     -3.815809      1.453011      5.425647
  N      -4.875900      1.140811      7.053230
  C      -4.256848      0.736453      8.317179
  C      -2.897430      0.142045      8.029932
  N      -2.221445      0.956232      6.978048
  C      -1.140460      0.166909      6.331144
  C      -1.794855     -0.893157      5.479311
  C      -1.672441      2.232307      7.523709
  C      -1.541914      3.189477      6.356955
  N      -2.816588      3.144064      5.634004
  H      -1.101985     -1.233854      4.688984
  H      -2.054521     -1.794906      6.067497
  H      -0.559943      0.852154      5.700472
  H      -0.471813     -0.254969      7.098520
  H      -1.333907      4.206392      6.722701
  H      -0.709483      2.913844      5.690088
  H      -2.398191      2.634394      8.242879
  H      -0.720781      2.040461      8.046551
  H      -4.886537     -0.012861      8.828133
  H      -4.185559      1.609875      8.987237
  H      -3.015781     -0.871856      7.630401
  H      -2.265642      0.090448      8.930741
  C       0.588642      0.835403     -1.658126
  C      -0.906449      0.654117     -1.746189
  O      -1.469345      0.691841     -2.837640
  C      -1.717648      0.408615     -0.503586
  C      -3.018645     -0.071999     -0.693391
  C      -3.890128     -0.355765      0.365232
  O      -5.118269     -0.845045      0.096651
  C      -3.445415     -0.120804      1.693075
  C      -4.375845     -0.387601      2.895103
  O      -5.604079     -0.845880      2.521874
  C      -3.691459     -1.208929      3.993888
  C      -2.149008      0.370860      1.884906
  C      -1.279084      0.624243      0.823464
  O      -0.016423      1.120374      1.057965
  C      -8.817994      9.595720      4.714711
  C      -9.023792      8.152989      4.360687
  O     -10.120200      7.774460      3.897627
  C      -7.930965      7.178302      4.532090
  C      -6.659672      7.559472      4.989143
  C      -5.636925      6.635444      5.168313
  O      -4.403517      7.003355      5.613926
  C      -5.878592      5.254672      4.902580
  C      -4.896623      4.225546      5.145518
  O      -5.219778      2.992211      4.990946
  C      -3.495817      4.430526      5.591575
  C      -7.158647      4.874245      4.447486
  C      -8.175710      5.799379      4.243590
  O      -9.372338      5.369448      3.816104
  C     -12.262168      5.896470      6.234962
  C     -11.034332      6.315875      7.009178
  O     -10.927243      7.475204      7.393486
  C      -9.906491      5.345102      7.262672
  C      -8.736150      5.920058      7.770449
  C      -7.574540      5.183401      7.987066
  O      -6.479471      5.816323      8.452630
  C      -7.568894      3.793553      7.663104
  C      -6.316190      3.051339      7.753842
  O      -5.281529      3.589647      8.203897
  C      -6.238527      1.612466      7.225983
  C      -8.754388      3.205969      7.188376
  C      -9.919156      3.945092      6.998297
  O     -10.991126      3.227154      6.559601
  H       0.823161      1.812309     -1.209302
  H       1.006326      0.786836     -2.669893
  H       1.049166      0.079086     -1.008042
  H      -3.354868     -0.240701     -1.717507
  H      -5.518916     -0.992654      1.047560
  H      -4.482014     -1.765074      4.528580
  H      -2.992374     -1.935875      3.552799
  H      -1.805681      0.584068      2.901733
  H       0.113080      1.163637      2.021934
  H      -8.563591      9.700873      5.780437
  H      -7.987430     10.026357      4.134888
  H      -9.737360     10.151713      4.505412
  H      -6.462265      8.608516      5.218165
  H      -4.401142      7.961845      5.795702
  H      -2.977892      5.161631      4.942587
  H      -3.510377      4.895859      6.596403
  H      -7.389971      3.823419      4.285748
  H      -9.945827      6.210581      3.782658
  H     -12.004503      5.358334      5.309325
  H     -12.912193      5.258255      6.861093
  H     -12.837346      6.792288      5.976731
  H      -8.740398      6.989478      7.982219
  H      -5.772575      5.101785      8.509598
  H      -6.785070      1.552104      6.277188
  H      -6.779635      0.958452      7.936628
  H      -8.797213      2.141627      6.957331
  H     -11.785569      3.787838      6.507294
  N      -4.610477      0.948160      3.624654
  N      -5.631980      1.558165      2.844706
  H      -6.128819      0.621480      2.523808
  H      -6.196501      2.201818      3.407788
  H      -5.245017      2.052009      2.023398
97
Coordinates from ORCA-job orca E -6716.344874582309
  N      -2.972863     -0.283361      4.886296
  Mo     -3.818368      1.466234      5.437174
  N      -4.886655      1.115574      7.048768
  C      -4.273138      0.693146      8.309987
  C      -2.907145      0.114630      8.022368
  N      -2.229823      0.955402      6.991703
  C      -1.137164      0.188918      6.335731
  C      -1.776796     -0.863305      5.462978
  C      -1.697278      2.225849      7.565519
  C      -1.566376      3.205932      6.417606
  N      -2.832302      3.159854      5.680158
  H      -1.078945     -1.183709      4.668702
  H      -2.026368     -1.777170      6.037180
  H      -0.561668      0.891961      5.720123
  H      -0.467477     -0.239080      7.098804
  H      -1.375722      4.218040      6.805663
  H      -0.721956      2.952829      5.756585
  H      -2.432100      2.607229      8.286619
  H      -0.746950      2.032963      8.090412
  H      -4.901193     -0.069207      8.803306
  H      -4.213023      1.555733      8.995158
  H      -3.014087     -0.891899      7.601511
  H      -2.281818      0.050899      8.926818
  C       0.587428      0.803006     -1.700491
  C      -0.896270      0.544557     -1.787730
  O      -1.447813      0.479961     -2.883518
  C      -1.710214      0.349362     -0.537188
  C      -2.989642     -0.191299     -0.705189
  C      -3.862638     -0.441441      0.361540
  O      -5.065791     -0.995871      0.104747
  C      -3.440315     -0.108362      1.675898
  C      -4.362030     -0.342135      2.890807
  O      -5.599240     -0.795466      2.526539
  C      -3.674133     -1.176383      3.975368
  C      -2.164455      0.443968      1.844866
  C      -1.294454      0.665723      0.777284
  O      -0.054945      1.226456      0.990418
  C      -8.834857      9.600140      4.707909
  C      -9.039701      8.155980      4.358426
  O     -10.144413      7.770364      3.921647
  C      -7.944191      7.183999      4.529248
  C      -6.679228      7.567614      5.001759
  C      -5.656177      6.646342      5.191740
  O      -4.430222      7.017267      5.655323
  C      -5.890354      5.265122      4.920658
  C      -4.908102      4.237633      5.169701
  O      -5.225979      3.004622      5.005687
  C      -3.511767      4.444986      5.629333
  C      -7.163260      4.882232      4.448474
  C      -8.179966      5.805035      4.231582
  O      -9.364286      5.372973      3.772523
  C     -12.228761      5.938277      6.239177
  C     -11.000388      6.339828      7.021628
  O     -10.885843      7.494542      7.417795
  C      -9.883087      5.356538      7.272791
  C      -8.713591      5.913221      7.802661
  C      -7.560925      5.163138      8.021168
  O      -6.465923      5.779153      8.509305
  C      -7.563858      3.778154      7.676059
  C      -6.318906      3.023382      7.769447
  O      -5.285256      3.544317      8.241793
  C      -6.248027      1.590946      7.223249
  C      -8.748486      3.208890      7.177677
  C      -9.904230      3.961474      6.984884
  O     -10.975672      3.261393      6.517067
  H       0.771333      1.815891     -1.311760
  H       1.017227      0.711204     -2.704144
  H       1.076411      0.111179     -1.001150
  H      -3.308548     -0.436429     -1.719428
  H      -5.496873     -1.072441      1.042122
  H      -4.462182     -1.740001      4.506118
  H      -2.974209     -1.896788      3.524964
  H      -1.840960      0.731157      2.849957
  H       0.059124      1.340815      1.950585
  H      -8.566553      9.707341      5.770126
  H      -8.013566     10.033165      4.116833
  H      -9.759000     10.152495      4.510299
  H      -6.488527      8.616271      5.238410
  H      -4.433280      7.975536      5.838406
  H      -2.989416      5.174571      4.981938
  H      -3.534462      4.914070      6.632046
  H      -7.387345      3.831218      4.276799
  H      -9.933136      6.215413      3.707648
  H     -11.972134      5.415669      5.304170
  H     -12.881760      5.291625      6.853356
  H     -12.799911      6.840576      5.994752
  H      -8.710988      6.979192      8.031182
  H      -5.767552      5.056213      8.567960
  H      -6.790762      1.546474      6.271271
  H      -6.794776      0.929973      7.922928
  H      -8.797689      2.148864      6.928569
  H     -11.764288      3.830250      6.463524
  N      -4.590089      0.986007      3.620572
  N      -5.627361      1.580193      2.851410
  H      -6.074197      0.601276      2.506079
  H      -6.221832      2.185272      3.425488
  H      -5.255528      2.112594      2.047959
97
Coordinates from ORCA-job orca E -6716.346331890003
  N      -2.999565     -0.295814      4.866768
  Mo     -3.829704      1.460660      5.413002
  N      -4.894418      1.108526      7.028476
  C      -4.278901      0.677528      8.286411
  C      -2.911411      0.104227      7.994784
  N      -2.238811      0.947517      6.963828
  C      -1.151300      0.181056      6.300906
  C      -1.798141     -0.874155      5.434450
  C      -1.707800      2.218282      7.537086
  C      -1.575561      3.199780      6.390213
  N      -2.840287      3.153908      5.651574
  H      -1.104543     -1.193584      4.636002
  H      -2.040084     -1.788379      6.011264
  H      -0.582056      0.883545      5.679241
  H      -0.474308     -0.245258      7.058567
  H      -1.385843      4.211104      6.780889
  H      -0.728981      2.948669      5.731526
  H      -2.446512      2.598505      8.254621
  H      -0.758329      2.027559      8.064646
  H      -4.904796     -0.091354      8.772611
  H      -4.221629      1.533839      8.979795
  H      -3.015806     -0.902576      7.574480
  H      -2.283505      0.042368      8.897751
  C       0.641471      0.839948     -1.616897
  C      -0.825015      0.508541     -1.739778
  O      -1.332821      0.355131     -2.847599
  C      -1.670134      0.331967     -0.508130
  C      -2.917487     -0.274714     -0.690797
  C      -3.815499     -0.515044      0.355915
  O      -4.982063     -1.137157      0.072765
  C      -3.456542     -0.105222      1.666315
  C      -4.389616     -0.343144      2.871919
  O      -5.645701     -0.760778      2.508239
  C      -3.721707     -1.181675      3.966442
  C      -2.213591      0.512868      1.849255
  C      -1.317040      0.728052      0.802980
  O      -0.113585      1.356540      1.032051
  C      -8.847144      9.593476      4.725220
  C      -9.058297      8.149148      4.378410
  O     -10.176010      7.760044      3.980347
  C      -7.959366      7.177946      4.530060
  C      -6.690708      7.562967      4.990949
  C      -5.665484      6.643423      5.173894
  O      -4.437539      7.018999      5.627895
  C      -5.900900      5.261220      4.907959
  C      -4.917911      4.231639      5.150690
  O      -5.240228      3.000955      4.992933
  C      -3.517881      4.439265      5.596474
  C      -7.176374      4.877151      4.444846
  C      -8.194763      5.799228      4.231240
  O      -9.376248      5.367080      3.764016
  C     -12.213112      5.955290      6.298743
  C     -10.970283      6.368948      7.051005
  O     -10.856804      7.523654      7.447393
  C      -9.852920      5.385558      7.295769
  C      -8.677143      5.935901      7.818570
  C      -7.526768      5.179534      8.029355
  O      -6.427918      5.790126      8.515670
  C      -7.539163      3.794109      7.680789
  C      -6.300077      3.027232      7.762001
  O      -5.255807      3.534741      8.225579
  C      -6.249366      1.595442      7.213006
  C      -8.730207      3.233481      7.187840
  C      -9.882511      3.992839      7.004358
  O     -10.960650      3.303345      6.536351
  H       0.765942      1.877899     -1.274175
  H       1.110798      0.718997     -2.599504
  H       1.135932      0.206618     -0.867753
  H      -3.191286     -0.578646     -1.702305
  H      -5.468633     -1.155823      0.964685
  H      -4.525530     -1.718278      4.503163
  H      -3.042472     -1.926519      3.525356
  H      -1.941576      0.855917      2.852240
  H      -0.045851      1.530164      1.987855
  H      -8.542548      9.700643      5.777331
  H      -8.048137     10.029783      4.106846
  H      -9.779084     10.143195      4.559836
  H      -6.500019      8.611542      5.227423
  H      -4.443459      7.976866      5.812681
  H      -3.002397      5.163686      4.937643
  H      -3.530525      4.918494      6.594577
  H      -7.397332      3.825755      4.270320
  H      -9.936365      6.211828      3.669986
  H     -11.972748      5.430198      5.361011
  H     -12.847591      5.305630      6.928822
  H     -12.795606      6.852352      6.062105
  H      -8.668461      7.001196      8.049872
  H      -5.733697      5.062700      8.576635
  H      -6.798977      1.560152      6.264390
  H      -6.798972      0.938650      7.914561
  H      -8.786612      2.174829      6.934804
  H     -11.741756      3.882048      6.476979
  N      -4.589024      0.997018      3.591604
  N      -5.659595      1.550279      2.839579
  H      -6.072828      0.487565      2.530246
  H      -6.260535      2.150764      3.409673
  H      -5.319869      2.076439      2.020811
97
Coordinates from ORCA-job orca E -6716.348392066036
  N      -3.005355     -0.295567      4.856597
  Mo     -3.838467      1.455625      5.402231
  N      -4.904609      1.095023      7.016067
  C      -4.288933      0.657699      8.272405
  C      -2.918172      0.092492      7.981477
  N      -2.246346      0.942870      6.956558
  C      -1.156438      0.184596      6.289428
  C      -1.799014     -0.869713      5.418516
  C      -1.722196      2.213259      7.533715
  C      -1.585748      3.195248      6.387772
  N      -2.846984      3.148339      5.642859
  H      -1.104362     -1.181240      4.618025
  H      -2.034010     -1.788517      5.991036
  H      -0.591789      0.892411      5.669975
  H      -0.475536     -0.242153      7.043500
  H      -1.399907      4.206367      6.780777
  H      -0.734436      2.946588      5.734455
  H      -2.466716      2.591093      8.246286
  H      -0.774674      2.025630      8.066213
  H      -4.912406     -0.117544      8.751793
  H      -4.237178      1.509130      8.971971
  H      -3.015784     -0.913278      7.557773
  H      -2.293287      0.030483      8.886733
  C       0.654102      0.860512     -1.596288
  C      -0.791442      0.449680     -1.725581
  O      -1.268227      0.204034     -2.830397
  C      -1.649602      0.298894     -0.500166
  C      -2.866107     -0.371367     -0.670695
  C      -3.771227     -0.596805      0.371598
  O      -4.905372     -1.284177      0.094140
  C      -3.456429     -0.107178      1.663226
  C      -4.391107     -0.334395      2.868917
  O      -5.657610     -0.744957      2.510670
  C      -3.732515     -1.178685      3.962626
  C      -2.248036      0.578059      1.833761
  C      -1.341350      0.780272      0.793772
  O      -0.173521      1.476117      1.010135
  C      -8.842772      9.606061      4.751585
  C      -9.051193      8.163055      4.396197
  O     -10.172558      7.769626      4.013841
  C      -7.951276      7.192662      4.539114
  C      -6.679189      7.573398      4.994388
  C      -5.655982      6.650414      5.169991
  O      -4.424729      7.022188      5.618572
  C      -5.897280      5.269227      4.903154
  C      -4.918073      4.234863      5.142586
  O      -5.246061      3.006456      4.987547
  C      -3.517454      4.437024      5.582780
  C      -7.175739      4.890595      4.443615
  C      -8.191503      5.816998      4.236541
  O      -9.377277      5.393037      3.771527
  C     -12.213746      5.962107      6.322467
  C     -10.959452      6.378301      7.054259
  O     -10.836802      7.535342      7.440894
  C      -9.845728      5.391001      7.296567
  C      -8.665786      5.936026      7.815618
  C      -7.518878      5.173927      8.024151
  O      -6.414989      5.778379      8.507065
  C      -7.539024      3.788710      7.676570
  C      -6.302928      3.017182      7.755834
  O      -5.256467      3.522782      8.216154
  C      -6.257393      1.585556      7.206165
  C      -8.734020      3.233557      7.187033
  C      -9.882857      3.998437      7.005922
  O     -10.964635      3.314820      6.537740
  H       0.720611      1.920275     -1.309064
  H       1.148873      0.710380     -2.562247
  H       1.164359      0.294101     -0.805237
  H      -3.110220     -0.737155     -1.669267
  H      -5.427093     -1.254949      0.947682
  H      -4.542981     -1.706722      4.499516
  H      -3.060907     -1.931251      3.524008
  H      -2.015087      0.982370      2.823910
  H      -0.138928      1.713225      1.954160
  H      -8.525479      9.708074      5.800319
  H      -8.053828     10.050203      4.125974
  H      -9.779229     10.152365      4.601368
  H      -6.484736      8.620666      5.233015
  H      -4.427952      7.979401      5.806386
  H      -3.001802      5.155479      4.917119
  H      -3.523222      4.923212      6.577543
  H      -7.399140      3.840425      4.265268
  H      -9.930074      6.241120      3.675460
  H     -11.985861      5.432340      5.384403
  H     -12.840127      5.315428      6.963808
  H     -12.798714      6.858377      6.089030
  H      -8.651240      7.001473      8.046299
  H      -5.724942      5.047421      8.566938
  H      -6.810339      1.552375      6.259399
  H      -6.806374      0.929649      7.909157
  H      -8.796131      2.175290      6.934208
  H     -11.740581      3.899647      6.471901
  N      -4.586534      1.012189      3.574402
  N      -5.680389      1.560230      2.847903
  H      -6.063850      0.437203      2.492114
  H      -6.290596      2.125687      3.442077
  H      -5.354923      2.126847      2.052911
97
Coordinates from ORCA-job orca E -6716.352150902284
  N      -3.012283     -0.298050      4.841298
  Mo     -3.855423      1.441416      5.375144
  N      -4.922667      1.084280      6.992857
  C      -4.301984      0.649630      8.248371
  C      -2.928429      0.090530      7.958918
  N      -2.257834      0.940944      6.934915
  C      -1.165325      0.188429      6.268797
  C      -1.801843     -0.867172      5.399098
  C      -1.739276      2.214474      7.505337
  C      -1.599724      3.188680      6.352861
  N      -2.860534      3.135702      5.605446
  H      -1.106005     -1.173298      4.597725
  H      -2.032477     -1.788624      5.968682
  H      -0.604623      0.897186      5.647612
  H      -0.480390     -0.235710      7.020915
  H      -1.415412      4.202292      6.739654
  H      -0.746280      2.938069      5.703402
  H      -2.488145      2.595905      8.211317
  H      -0.793179      2.033558      8.043200
  H      -4.921102     -0.128237      8.729497
  H      -4.252468      1.501210      8.947366
  H      -3.018880     -0.917305      7.539420
  H      -2.307222      0.033945      8.867517
  C       0.695025      0.865594     -1.567706
  C      -0.731267      0.394237     -1.701988
  O      -1.181206      0.082981     -2.801483
  C      -1.601693      0.268000     -0.484366
  C      -2.796349     -0.446975     -0.642549
  C      -3.704421     -0.652704      0.396310
  O      -4.819086     -1.388983      0.131067
  C      -3.427483     -0.102771      1.665700
  C      -4.374271     -0.319821      2.864432
  O      -5.645518     -0.751917      2.491606
  C      -3.734473     -1.181111      3.952620
  C      -2.248061      0.629878      1.826031
  C      -1.330497      0.815878      0.791076
  O      -0.190375      1.557764      0.994056
  C      -8.835170      9.622317      4.786393
  C      -9.050168      8.182341      4.422003
  O     -10.173760      7.796943      4.039770
  C      -7.953456      7.206257      4.554613
  C      -6.675580      7.579654      5.000995
  C      -5.654858      6.651558      5.163523
  O      -4.417757      7.016413      5.602596
  C      -5.904574      5.273123      4.893123
  C      -4.927618      4.233827      5.122514
  O      -5.262600      3.008367      4.972740
  C      -3.524730      4.429029      5.546278
  C      -7.188195      4.901823      4.441681
  C      -8.201685      5.833628      4.248084
  O      -9.395302      5.416970      3.795803
  C     -12.224237      5.992115      6.367336
  C     -10.958261      6.396145      7.087091
  O     -10.820050      7.551238      7.473554
  C      -9.849280      5.400075      7.313840
  C      -8.662382      5.938125      7.823615
  C      -7.517430      5.170250      8.019424
  O      -6.405467      5.767077      8.493197
  C      -7.546381      3.786802      7.668964
  C      -6.311928      3.012066      7.738551
  O      -5.263069      3.517086      8.193331
  C      -6.272441      1.579894      7.190272
  C      -8.748105      3.237524      7.189116
  C      -9.895293      4.007248      7.020022
  O     -10.982995      3.326173      6.562157
  H       0.715831      1.938334     -1.325400
  H       1.213680      0.694537     -2.517599
  H       1.212582      0.353442     -0.744944
  H      -3.019779     -0.862305     -1.626442
  H      -5.364227     -1.331941      0.948636
  H      -4.554984     -1.707001      4.478255
  H      -3.063686     -1.936378      3.518131
  H      -2.050027      1.081861      2.802952
  H      -0.184296      1.847872      1.923946
  H      -8.512171      9.718262      5.833716
  H      -8.048269     10.067277      4.158551
  H      -9.770600     10.172364      4.643582
  H      -6.474805      8.625153      5.241873
  H      -4.416142      7.972468      5.795573
  H      -3.013573      5.144003      4.872571
  H      -3.517006      4.919128      6.539202
  H      -7.414960      3.853526      4.258832
  H      -9.946910      6.265784      3.714880
  H     -12.006429      5.467703      5.423958
  H     -12.848677      5.344180      7.009757
  H     -12.806740      6.892990      6.145757
  H      -8.640870      7.003043      8.057107
  H      -5.717702      5.034160      8.540992
  H      -6.831340      1.545864      6.247003
  H      -6.819364      0.926871      7.897832
  H      -8.816991      2.180132      6.934853
  H     -11.756519      3.914112      6.498879
  N      -4.594640      1.012637      3.540672
  N      -5.729867      1.555478      2.867343
  H      -6.135758      0.310047      2.503397
  H      -6.297419      2.121416      3.500042
  H      -5.426408      2.128956      2.071570
97
Coordinates from ORCA-job orca E -6716.354149059150
  N      -2.978104     -0.265292      4.842216
  Mo     -3.838013      1.461407      5.369921
  N      -4.928687      1.087213      6.973529
  C      -4.320936      0.645442      8.232850
  C      -2.939230      0.098599      7.957295
  N      -2.259790      0.960839      6.950480
  C      -1.154031      0.220078      6.291532
  C      -1.771170     -0.833203      5.406614
  C      -1.753726      2.230801      7.537782
  C      -1.599686      3.212997      6.394678
  N      -2.849824      3.160808      5.628605
  H      -1.064533     -1.129677      4.610915
  H      -2.005024     -1.760167      5.965590
  H      -0.589748      0.935470      5.681553
  H      -0.475054     -0.206450      7.047841
  H      -1.423799      4.224200      6.791468
  H      -0.736161      2.971494      5.754867
  H      -2.513863      2.605773      8.235373
  H      -0.815252      2.048606      8.088698
  H      -4.940694     -0.141175      8.698901
  H      -4.286068      1.490441      8.940061
  H      -3.016563     -0.906724      7.529305
  H      -2.331581      0.038140      8.874972
  C       0.673957      0.766544     -1.661813
  C      -0.750383      0.280823     -1.759502
  O      -1.213704     -0.073802     -2.840308
  C      -1.603118      0.198301     -0.526796
  C      -2.799814     -0.526042     -0.641552
  C      -3.686030     -0.689542      0.418290
  O      -4.810125     -1.441102      0.205868
  C      -3.394589     -0.094394      1.657250
  C      -4.326071     -0.279811      2.866667
  O      -5.614884     -0.719267      2.506317
  C      -3.695315     -1.146766      3.950733
  C      -2.218158      0.647401      1.778990
  C      -1.315832      0.795876      0.722439
  O      -0.176735      1.547287      0.880533
  C      -8.824478      9.657082      4.860555
  C      -9.029803      8.222820      4.469709
  O     -10.140655      7.844636      4.047017
  C      -7.934060      7.245010      4.604856
  C      -6.657957      7.610786      5.063122
  C      -5.638471      6.678383      5.215438
  O      -4.400558      7.033410      5.661781
  C      -5.889999      5.305968      4.923326
  C      -4.913394      4.262582      5.144017
  O      -5.245442      3.040222      4.979996
  C      -3.514394      4.454732      5.574718
  C      -7.171823      4.942251      4.461194
  C      -8.183586      5.878200      4.280052
  O      -9.382063      5.470249      3.832179
  C     -12.264814      5.981611      6.337113
  C     -10.998561      6.371834      7.065604
  O     -10.854113      7.523769      7.458899
  C      -9.892175      5.371098      7.288210
  C      -8.709595      5.910204      7.806488
  C      -7.563537      5.145315      8.003449
  O      -6.454219      5.740916      8.485044
  C      -7.584476      3.765619      7.645461
  C      -6.343829      3.001873      7.720248
  O      -5.306133      3.518836      8.186176
  C      -6.283785      1.574079      7.161459
  C      -8.781003      3.212515      7.157161
  C      -9.931806      3.977303      6.987335
  O     -11.012735      3.287887      6.525786
  H       0.689350      1.847969     -1.460324
  H       1.182417      0.564346     -2.611216
  H       1.206436      0.289337     -0.827578
  H      -3.039029     -0.980190     -1.604255
  H      -5.346394     -1.354097      1.021073
  H      -4.521162     -1.671336      4.469723
  H      -3.024619     -1.905504      3.519969
  H      -2.010146      1.135817      2.735706
  H      -0.159739      1.878326      1.796532
  H      -8.527200      9.738743      5.916565
  H      -8.023276     10.111574      4.257519
  H      -9.756872     10.208279      4.702611
  H      -6.456465      8.653086      5.317224
  H      -4.397205      7.986242      5.869733
  H      -2.999583      5.178228      4.912333
  H      -3.515244      4.935132      6.572697
  H      -7.398023      3.896915      4.264297
  H      -9.939612      6.316323      3.792509
  H     -12.043853      5.466616      5.389061
  H     -12.896183      5.330730      6.970069
  H     -12.841982      6.887529      6.122203
  H      -8.692595      6.974087      8.045627
  H      -5.764266      5.011176      8.526642
  H      -6.833667      1.542657      6.212962
  H      -6.832768      0.911729      7.858791
  H      -8.843534      2.156001      6.897735
  H     -11.791037      3.868946      6.460493
  N      -4.542676      1.066490      3.514728
  N      -5.701503      1.587670      2.863260
  H      -6.049082      0.197386      2.500906
  H      -6.258411      2.142709      3.511396
  H      -5.404296      2.168713      2.072674
97
Coordinates from ORCA-job orca E -6716.355470788491
  N      -2.961619     -0.277286      4.861423
  Mo     -3.844923      1.435490      5.404581
  N      -4.930452      1.064791      7.011714
  C      -4.324651      0.623065      8.270456
  C      -2.945491      0.071346      7.990563
  N      -2.265962      0.934683      6.984814
  C      -1.152769      0.198446      6.327770
  C      -1.756511     -0.848340      5.426471
  C      -1.755324      2.203356      7.574473
  C      -1.596603      3.181844      6.429877
  N      -2.845893      3.135113      5.659789
  H      -1.047261     -1.137720      4.630624
  H      -1.996411     -1.779913      5.975855
  H      -0.582804      0.919493      5.729148
  H      -0.480661     -0.233061      7.087156
  H      -1.415658      4.193232      6.823705
  H      -0.734398      2.935434      5.789132
  H      -2.510280      2.583721      8.275221
  H      -0.817767      2.015108      8.124390
  H      -4.948305     -0.157635      8.740518
  H      -4.282764      1.470283      8.974873
  H      -3.028352     -0.931927      7.556441
  H      -2.336279      0.003124      8.906281
  C       0.573153      0.940946     -1.690082
  C      -0.808283      0.340610     -1.768844
  O      -1.239272     -0.083028     -2.838517
  C      -1.662727      0.242939     -0.536705
  C      -2.803221     -0.571082     -0.630919
  C      -3.680144     -0.758111      0.433577
  O      -4.744667     -1.596303      0.261095
  C      -3.434218     -0.098123      1.653766
  C      -4.332326     -0.319847      2.876064
  O      -5.583133     -0.875779      2.521695
  C      -3.655673     -1.164473      3.947259
  C      -2.313354      0.729640      1.754614
  C      -1.422960      0.903600      0.690124
  O      -0.339246      1.736031      0.823653
  C      -8.752414      9.682310      4.805569
  C      -8.974904      8.248733      4.426207
  O     -10.072154      7.894756      3.948893
  C      -7.894431      7.255769      4.588718
  C      -6.618410      7.613284      5.053141
  C      -5.607848      6.671741      5.218383
  O      -4.366625      7.015005      5.665155
  C      -5.871200      5.301211      4.934514
  C      -4.901871      4.251914      5.167215
  O      -5.240492      3.030610      5.016428
  C      -3.499004      4.434706      5.597406
  C      -7.153089      4.943812      4.469678
  C      -8.156858      5.886203      4.278966
  O      -9.360574      5.479395      3.847345
  C     -12.241276      5.983113      6.254986
  C     -10.981844      6.369444      6.997140
  O     -10.825817      7.529397      7.361855
  C      -9.882905      5.363916      7.246072
  C      -8.703484      5.908723      7.764985
  C      -7.560957      5.145101      7.986278
  O      -6.458050      5.750012      8.469298
  C      -7.580558      3.758925      7.650569
  C      -6.342344      2.991115      7.742181
  O      -5.301842      3.508021      8.202983
  C      -6.285664      1.558729      7.194228
  C      -8.775155      3.199927      7.164072
  C      -9.924049      3.963504      6.972113
  O     -11.002926      3.264481      6.519877
  H       0.501401      2.026979     -1.527090
  H       1.096080      0.746561     -2.633254
  H       1.141311      0.537803     -0.840669
  H      -3.000310     -1.076274     -1.577182
  H      -5.304288     -1.498556      1.104106
  H      -4.451849     -1.733334      4.462093
  H      -2.954259     -1.888432      3.501071
  H      -2.133091      1.263161      2.692277
  H      -0.344367      2.095173      1.728639
  H      -8.497599      9.768299      5.872546
  H      -7.917139     10.113014      4.231608
  H      -9.665595     10.251367      4.603834
  H      -6.407104      8.656779      5.295467
  H      -4.350848      7.970246      5.861916
  H      -2.970488      5.149810      4.937752
  H      -3.501903      4.916179      6.594923
  H      -7.389441      3.898904      4.284725
  H      -9.925568      6.325267      3.840470
  H     -12.013265      5.449460      5.318458
  H     -12.889252      5.352692      6.891077
  H     -12.804041      6.892438      6.017679
  H      -8.685315      6.976365      7.984685
  H      -5.767647      5.020641      8.530337
  H      -6.835297      1.520915      6.246019
  H      -6.836282      0.904032      7.897130
  H      -8.838143      2.138768      6.923041
  H     -11.785535      3.839791      6.452046
  N      -4.594864      1.017572      3.563615
  N      -5.736110      1.549591      2.891533
  H      -6.053732      0.122116      2.494074
  H      -6.292427      2.100371      3.541821
  H      -5.411096      2.144725      2.119160
97
Coordinates from ORCA-job orca E -6716.358289487543
  N      -3.018283     -0.323803      4.836642
  Mo     -3.894465      1.383979      5.382096
  N      -4.949026      1.038223      7.010388
  C      -4.319789      0.607679      8.262410
  C      -2.948076      0.047814      7.966565
  N      -2.281111      0.897630      6.940915
  C      -1.182423      0.153485      6.273644
  C      -1.804065     -0.894481      5.386487
  C      -1.759306      2.173378      7.501387
  C      -1.615041      3.130352      6.335746
  N      -2.878239      3.076991      5.587154
  H      -1.107131     -1.186435      4.581531
  H      -2.036228     -1.824669      5.941978
  H      -0.621545      0.869796      5.661295
  H      -0.498032     -0.273063      7.024725
  H      -1.424617      4.147927      6.707879
  H      -0.763007      2.867610      5.688719
  H      -2.503964      2.567677      8.204954
  H      -0.813830      1.992863      8.040379
  H      -4.937355     -0.164911      8.753497
  H      -4.261092      1.463424      8.956326
  H      -3.038902     -0.960837      7.546835
  H      -2.326367     -0.010109      8.874629
  C       0.638709      1.130288     -1.500263
  C      -0.695679      0.440653     -1.635019
  O      -1.040006     -0.036793     -2.712887
  C      -1.606917      0.314322     -0.446056
  C      -2.687108     -0.568352     -0.581082
  C      -3.614093     -0.795980      0.435999
  O      -4.591672     -1.712582      0.191286
  C      -3.475833     -0.096638      1.661353
  C      -4.392306     -0.329994      2.879871
  O      -5.649841     -0.888190      2.522776
  C      -3.722735     -1.207204      3.934409
  C      -2.410292      0.799304      1.793186
  C      -1.477097      1.010994      0.776135
  O      -0.456321      1.913793      0.950430
  C      -8.752074      9.647230      4.710771
  C      -8.996706      8.210107      4.357208
  O     -10.113471      7.858120      3.924736
  C      -7.920611      7.212375      4.512864
  C      -6.640065      7.575301      4.960178
  C      -5.630463      6.636914      5.134389
  O      -4.388297      6.991082      5.568489
  C      -5.896284      5.259609      4.878143
  C      -4.930993      4.209718      5.117351
  O      -5.285897      2.990370      4.996276
  C      -3.517854      4.382899      5.518093
  C      -7.181433      4.896397      4.427940
  C      -8.185387      5.836506      4.224354
  O      -9.384340      5.420245      3.787723
  C     -12.171623      6.026542      6.361156
  C     -10.904026      6.432189      7.076012
  O     -10.749868      7.595306      7.431499
  C      -9.804240      5.427104      7.314945
  C      -8.609844      5.956385      7.814978
  C      -7.473157      5.177414      8.018480
  O      -6.358313      5.774223      8.483053
  C      -7.519341      3.787199      7.684613
  C      -6.298662      2.987448      7.754128
  O      -5.231643      3.470312      8.192192
  C      -6.291202      1.552401      7.214447
  C      -8.731390      3.249490      7.216855
  C      -9.868973      4.032070      7.041329
  O     -10.969131      3.360679      6.598736
  H       0.489846      2.212142     -1.367753
  H       1.222639      0.949540     -2.409563
  H       1.184679      0.783020     -0.612592
  H      -2.800079     -1.101022     -1.525972
  H      -5.231957     -1.636077      0.950473
  H      -4.522228     -1.772907      4.448701
  H      -3.032498     -1.931983      3.476299
  H      -2.316669      1.359285      2.727963
  H      -0.541759      2.295076      1.842345
  H      -8.462110      9.745002      5.767660
  H      -7.932308     10.063147      4.105511
  H      -9.666472     10.221300      4.530748
  H      -6.426553      8.621825      5.186131
  H      -4.374211      7.949840      5.747627
  H      -2.996890      5.077292      4.831508
  H      -3.489057      4.884643      6.504559
  H      -7.416673      3.848366      4.254646
  H      -9.942255      6.270356      3.725265
  H     -11.952928      5.485488      5.427129
  H     -12.800188      5.392945      7.012531
  H     -12.748293      6.927440      6.125361
  H      -8.574273      7.023496      8.033467
  H      -5.672920      5.036882      8.537372
  H      -6.859917      1.517711      6.276889
  H      -6.840274      0.914582      7.934148
  H      -8.816177      2.189943      6.975729
  H     -11.736214      3.957866      6.537007
  N      -4.690812      0.942609      3.562152
  N      -5.860792      1.489854      2.941523
  H      -6.254334      0.012215      2.507351
  H      -6.366618      2.052441      3.623994
  H      -5.565343      2.093856      2.164760
97
Coordinates from ORCA-job orca E -6716.362041861644
  N      -2.991370     -0.332207      4.854827
  Mo     -3.887148      1.363978      5.402750
  N      -4.943530      1.017471      7.031091
  C      -4.322825      0.591936      8.288305
  C      -2.949189      0.034739      8.000323
  N      -2.282466      0.886507      6.978132
  C      -1.175790      0.144522      6.320267
  C      -1.784981     -0.903478      5.421199
  C      -1.770716      2.167708      7.536122
  C      -1.613895      3.116715      6.365596
  N      -2.869237      3.061908      5.604539
  H      -1.076670     -1.194978      4.625972
  H      -2.026571     -1.833928      5.972116
  H      -0.606718      0.861169      5.716515
  H      -0.500294     -0.284411      7.078053
  H      -1.423215      4.136620      6.731574
  H      -0.757162      2.847445      5.727674
  H      -2.524318      2.565145      8.228560
  H      -0.831411      1.993418      8.087979
  H      -4.942687     -0.179879      8.777733
  H      -4.269072      1.449621      8.979976
  H      -3.036362     -0.973835      7.578814
  H      -2.331087     -0.023080      8.910912
  C       0.534101      1.247717     -1.551098
  C      -0.758595      0.477898     -1.654249
  O      -1.076942     -0.058823     -2.712036
  C      -1.660012      0.344800     -0.458385
  C      -2.689860     -0.601509     -0.558062
  C      -3.599021     -0.841818      0.470801
  O      -4.531883     -1.816686      0.269178
  C      -3.497490     -0.093384      1.667104
  C      -4.385599     -0.354250      2.892746
  O      -5.632633     -0.954341      2.542318
  C      -3.688596     -1.216653      3.942110
  C      -2.486134      0.867471      1.764738
  C      -1.568119      1.093401      0.736064
  O      -0.599949      2.058142      0.872746
  C      -8.725540      9.650618      4.702030
  C      -8.968752      8.210675      4.357488
  O     -10.086957      7.851358      3.935398
  C      -7.893934      7.213347      4.518469
  C      -6.613462      7.570373      4.970307
  C      -5.610049      6.625626      5.149032
  O      -4.367252      6.970650      5.589274
  C      -5.883670      5.250673      4.892650
  C      -4.922668      4.196163      5.136221
  O      -5.280784      2.978650      5.025612
  C      -3.509080      4.367715      5.535687
  C      -7.169190      4.893751      4.438358
  C      -8.165887      5.840620      4.229379
  O      -9.365487      5.437045      3.781733
  C     -12.123731      6.071693      6.267010
  C     -10.871101      6.446665      7.024575
  O     -10.706731      7.604585      7.391553
  C      -9.787851      5.426453      7.276236
  C      -8.596141      5.943467      7.796196
  C      -7.469368      5.153847      8.011341
  O      -6.351617      5.734489      8.491136
  C      -7.522373      3.768231      7.671443
  C      -6.303981      2.969404      7.755969
  O      -5.248569      3.456972      8.215001
  C      -6.288327      1.530470      7.223368
  C      -8.730796      3.240019      7.184829
  C      -9.860274      4.031721      6.996415
  O     -10.959039      3.366864      6.540370
  H       0.322962      2.323866     -1.461887
  H       1.125908      1.064921     -2.454891
  H       1.100568      0.968305     -0.652417
  H      -2.775049     -1.172506     -1.483294
  H      -5.178325     -1.737464      1.016516
  H      -4.473603     -1.799826      4.458026
  H      -2.989672     -1.928505      3.475179
  H      -2.421789      1.466053      2.677303
  H      -0.707292      2.470341      1.748515
  H      -8.431199      9.755553      5.757032
  H      -7.909526     10.065325      4.090841
  H      -9.642059     10.221517      4.522380
  H      -6.395503      8.615666      5.197591
  H      -4.347054      7.929175      5.768766
  H      -2.984891      5.064298      4.854078
  H      -3.485255      4.866244      6.524403
  H      -7.408861      3.847281      4.262555
  H      -9.910188      6.293803      3.707545
  H     -11.888016      5.538688      5.332322
  H     -12.782361      5.442633      6.892914
  H     -12.677584      6.985530      6.025989
  H      -8.553514      7.009758      8.018558
  H      -5.675603      4.990569      8.545012
  H      -6.848861      1.491900      6.281317
  H      -6.842550      0.894222      7.940706
  H      -8.819679      2.181906      6.939121
  H     -11.722833      3.967188      6.472544
  N      -4.701574      0.917445      3.596937
  N      -5.866551      1.447592      2.955775
  H      -6.191418     -0.127483      2.535191
  H      -6.381892      2.017163      3.625141
  H      -5.558690      2.047576      2.180368
97
Coordinates from ORCA-job orca E -6716.363775141335
  N      -2.966255     -0.344658      4.889010
  Mo     -3.880381      1.339232      5.447776
  N      -4.948419      0.990597      7.064982
  C      -4.335698      0.560154      8.324059
  C      -2.961836     -0.000543      8.040127
  N      -2.285906      0.855221      7.027015
  C      -1.169409      0.118488      6.378329
  C      -1.763975     -0.917924      5.460779
  C      -1.779584      2.134865      7.595143
  C      -1.610770      3.087917      6.429784
  N      -2.858324      3.034569      5.655160
  H      -1.047521     -1.198076      4.668925
  H      -2.010890     -1.854826      5.998157
  H      -0.590327      0.840066      5.790776
  H      -0.506552     -0.318113      7.142679
  H      -1.424861      4.106891      6.800816
  H      -0.747546      2.821507      5.799517
  H      -2.539056      2.530429      8.282253
  H      -0.845867      1.957503      8.155388
  H      -4.960362     -0.211131      8.807976
  H      -4.283265      1.415660      9.018052
  H      -3.048891     -1.005963      7.610399
  H      -2.349609     -0.066379      8.954100
  C       0.375218      1.415204     -1.639700
  C      -0.851732      0.539582     -1.685828
  O      -1.129273     -0.082858     -2.707670
  C      -1.729476      0.395818     -0.473098
  C      -2.689333     -0.626049     -0.517915
  C      -3.568824     -0.882367      0.532215
  O      -4.443424     -1.919343      0.395479
  C      -3.509660     -0.077866      1.690058
  C      -4.369493     -0.364705      2.930791
  O      -5.589345     -1.035492      2.576276
  C      -3.629994     -1.228785      3.948656
  C      -2.573611      0.959797      1.733728
  C      -1.683228      1.204743      0.684056
  O      -0.787875      2.243599      0.764963
  C      -8.660061      9.660868      4.650046
  C      -8.900728      8.220386      4.306146
  O     -10.011617      7.861137      3.864617
  C      -7.836131      7.217855      4.493876
  C      -6.557924      7.564511      4.960298
  C      -5.566750      6.609442      5.154620
  O      -4.324040      6.940925      5.606290
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  C      -4.901993      4.176456      5.160739
  O      -5.265660      2.959003      5.056963
  C      -3.490876      4.343386      5.572567
  C      -7.136441      4.890588      4.433943
  C      -8.119991      5.847712      4.210021
  O      -9.322001      5.458597      3.756262
  C     -12.107778      6.080263      6.198226
  C     -10.845237      6.453045      6.940937
  O     -10.673244      7.611539      7.302949
  C      -9.776068      5.423690      7.216680
  C      -8.587262      5.936166      7.747762
  C      -7.470826      5.139186      7.986622
  O      -6.354081      5.711963      8.478468
  C      -7.530077      3.752216      7.659218
  C      -6.316051      2.951255      7.769183
  O      -5.266047      3.445959      8.232704
  C      -6.294690      1.507732      7.246764
  C      -8.735085      3.227465      7.160735
  C      -9.856209      4.025893      6.949477
  O     -10.951832      3.364320      6.481323
  H       0.078042      2.474037     -1.601492
  H       0.970285      1.234207     -2.541758
  H       0.971913      1.228967     -0.736215
  H      -2.743572     -1.241346     -1.416938
  H      -5.092183     -1.829369      1.147025
  H      -4.390025     -1.854706      4.450615
  H      -2.904268     -1.899146      3.461683
  H      -2.544733      1.604525      2.616605
  H      -0.921804      2.690770      1.619799
  H      -8.390322      9.768523      5.711663
  H      -7.828564     10.070732      4.056556
  H      -9.570292     10.234207      4.447267
  H      -6.331283      8.608763      5.184073
  H      -4.293121      7.900154      5.780473
  H      -2.955423      5.032633      4.891927
  H      -3.474019      4.847380      6.558656
  H      -7.386228      3.846615      4.259965
  H      -9.855320      6.322311      3.681074
  H     -11.884239      5.535261      5.267659
  H     -12.767161      5.463818      6.836334
  H     -12.655860      6.996179      5.951965
  H      -8.538410      7.004395      7.960456
  H      -5.688095      4.961333      8.550230
  H      -6.848579      1.462539      6.301375
  H      -6.853489      0.875749      7.964159
  H      -8.828125      2.167706      6.923375
  H     -11.711149      3.968246      6.398242
  N      -4.710186      0.875674      3.643714
  N      -5.873030      1.406867      3.003665
  H      -6.186826     -0.203403      2.521825
  H      -6.383378      1.964367      3.686889
  H      -5.566275      2.033162      2.247625
97
Coordinates from ORCA-job orca E -6716.365311698569
  N      -2.952663     -0.366997      4.910616
  Mo     -3.875082      1.311643      5.476614
  N      -4.942072      0.981804      7.097471
  C      -4.334759      0.557210      8.360073
  C      -2.964606     -0.014248      8.079441
  N      -2.284918      0.829942      7.059823
  C      -1.169045      0.081514      6.422685
  C      -1.762609     -0.950011      5.498612
  C      -1.774207      2.113593      7.616853
  C      -1.594290      3.053499      6.442546
  N      -2.840134      3.003989      5.664741
  H      -1.038205     -1.234922      4.715765
  H      -2.024847     -1.884899      6.032254
  H      -0.575736      0.795785      5.840717
  H      -0.519533     -0.360169      7.195405
  H      -1.399277      4.074567      6.802996
  H      -0.732960      2.772342      5.816310
  H      -2.535000      2.520866      8.295828
  H      -0.845081      1.936909      8.184968
  H      -4.964844     -0.207402      8.847489
  H      -4.278578      1.416658      9.049108
  H      -3.058482     -1.021640      7.655056
  H      -2.351410     -0.078901      8.992811
  C       0.238002      1.591969     -1.662077
  C      -0.928890      0.637002     -1.683188
  O      -1.171768     -0.020097     -2.692115
  C      -1.794222      0.464382     -0.464526
  C      -2.694398     -0.610980     -0.488648
  C      -3.556652     -0.896916      0.567996
  O      -4.379636     -1.977621      0.455266
  C      -3.536787     -0.071014      1.712894
  C      -4.372990     -0.399015      2.956629
  O      -5.580267     -1.101232      2.602227
  C      -3.606907     -1.254583      3.963931
  C      -2.660339      1.018011      1.736430
  C      -1.791054      1.295680      0.676909
  O      -0.954955      2.384349      0.735363
  C      -8.599950      9.653691      4.614632
  C      -8.851160      8.216984      4.263864
  O      -9.961435      7.872586      3.807352
  C      -7.797670      7.204598      4.463936
  C      -6.522206      7.546792      4.941734
  C      -5.536857      6.588750      5.148552
  O      -4.297064      6.917240      5.610637
  C      -5.825662      5.215733      4.898374
  C      -4.882800      4.152225      5.170942
  O      -5.254658      2.936225      5.080806
  C      -3.469845      4.314427      5.582809
  C      -7.106453      4.872989      4.420524
  C      -8.084524      5.832730      4.182220
  O      -9.281386      5.442130      3.717320
  C     -12.075670      6.072978      6.122237
  C     -10.818997      6.453710      6.870531
  O     -10.646806      7.617525      7.215446
  C      -9.754740      5.426152      7.170357
  C      -8.571909      5.941383      7.711743
  C      -7.459564      5.145040      7.971875
  O      -6.349895      5.723388      8.472488
  C      -7.517341      3.753904      7.655942
  C      -6.308148      2.947188      7.785730
  O      -5.259601      3.435469      8.259746
  C      -6.288780      1.501316      7.269962
  C      -8.717243      3.227945      7.146242
  C      -9.833841      4.026873      6.913871
  O     -10.924597      3.365334      6.434653
  H      -0.128334      2.629577     -1.644230
  H       0.838874      1.430822     -2.563975
  H       0.849391      1.464751     -0.758271
  H      -2.714869     -1.242666     -1.377753
  H      -5.039727     -1.898147      1.199721
  H      -4.349129     -1.899601      4.467242
  H      -2.871473     -1.904907      3.464358
  H      -2.660227      1.679587      2.607555
  H      -1.112696      2.840504      1.581404
  H      -8.341887      9.754518      5.679884
  H      -7.757125     10.056883      4.032662
  H      -9.501626     10.237344      4.403043
  H      -6.293264      8.590834      5.164575
  H      -4.264647      7.876756      5.783066
  H      -2.930494      5.001986      4.903995
  H      -3.453864      4.817416      6.569457
  H      -7.358159      3.829424      4.246458
  H      -9.812475      6.307634      3.628654
  H     -11.847344      5.509369      5.204056
  H     -12.743634      5.472026      6.766024
  H     -12.616806      6.986844      5.853979
  H      -8.523888      7.011375      7.915460
  H      -5.683089      4.973571      8.555987
  H      -6.837846      1.453240      6.322030
  H      -6.852804      0.874594      7.987762
  H      -8.809405      2.166516      6.915806
  H     -11.679143      3.972266      6.331681
  N      -4.751939      0.820532      3.700550
  N      -5.900900      1.358562      3.046360
  H      -6.208315     -0.301206      2.498087
  H      -6.412334      1.917937      3.728897
  H      -5.584834      2.001232      2.305901
97
Coordinates from ORCA-job orca E -6716.366655591786
  N      -2.928282     -0.391221      4.929450
  Mo     -3.849904      1.284657      5.509143
  N      -4.927776      0.973622      7.122827
  C      -4.334786      0.554019      8.392973
  C      -2.968478     -0.031444      8.124668
  N      -2.278341      0.801711      7.103074
  C      -1.162753      0.037947      6.478491
  C      -1.754459     -0.986082      5.540298
  C      -1.761273      2.085902      7.655447
  C      -1.563594      3.015045      6.475570
  N      -2.804701      2.971463      5.690215
  H      -1.018333     -1.274971      4.770276
  H      -2.034736     -1.919397      6.068079
  H      -0.550663      0.745628      5.907746
  H      -0.532494     -0.411384      7.262384
  H      -1.361996      4.036973      6.829725
  H      -0.701417      2.719556      5.857231
  H      -2.524949      2.504465      8.324386
  H      -0.839691      1.904334      8.234148
  H      -4.974411     -0.203590      8.878933
  H      -4.278821      1.417290      9.077681
  H      -3.069232     -1.039632      7.703184
  H      -2.358604     -0.096695      9.039944
  C       0.068652      1.789671     -1.668567
  C      -1.060330      0.790431     -1.677887
  O      -1.292428      0.130495     -2.687377
  C      -1.900874      0.574858     -0.446445
  C      -2.758890     -0.532419     -0.467257
  C      -3.594800     -0.864626      0.599173
  O      -4.373560     -1.972288      0.487910
  C      -3.582851     -0.045963      1.756572
  C      -4.389065     -0.421510      3.004129
  O      -5.584876     -1.142366      2.649584
  C      -3.585972     -1.281247      3.984087
  C      -2.743616      1.072775      1.775623
  C      -1.907742      1.394319      0.702842
  O      -1.109060      2.511525      0.757474
  C      -8.554898      9.614279      4.508344
  C      -8.798108      8.175068      4.163811
  O      -9.899793      7.827492      3.686416
  C      -7.750357      7.165164      4.396028
  C      -6.484917      7.513331      4.897031
  C      -5.503069      6.559226      5.133056
  O      -4.273704      6.895136      5.617722
  C      -5.784477      5.181791      4.890202
  C      -4.847762      4.120571      5.185167
  O      -5.224986      2.903553      5.102228
  C      -3.434632      4.281669      5.608498
  C      -7.055525      4.833329      4.390966
  C      -8.029932      5.789026      4.123005
  O      -9.215259      5.390011      3.636887
  C     -12.035329      6.079969      6.065672
  C     -10.784542      6.458697      6.823344
  O     -10.613097      7.623339      7.167494
  C      -9.725446      5.429853      7.134997
  C      -8.548287      5.941972      7.690937
  C      -7.440601      5.143831      7.964068
  O      -6.338250      5.723008      8.478914
  C      -7.498208      3.751286      7.646814
  C      -6.294313      2.937800      7.790898
  O      -5.246733      3.416652      8.277260
  C      -6.276363      1.491384      7.278485
  C      -8.693257      3.229445      7.121750
  C      -9.804466      4.032095      6.875455
  O     -10.891223      3.376706      6.379147
  H      -0.337024      2.812187     -1.635736
  H       0.658603      1.656930     -2.582013
  H       0.698687      1.679555     -0.775714
  H      -2.764805     -1.154322     -1.363583
  H      -5.029630     -1.925046      1.238658
  H      -4.303841     -1.945251      4.497313
  H      -2.850196     -1.908372      3.456641
  H      -2.743006      1.725724      2.653640
  H      -1.265431      2.951708      1.612134
  H      -8.320680      9.720809      5.578549
  H      -7.699297     10.013651      3.942831
  H      -9.451510     10.196725      4.273627
  H      -6.261667      8.559578      5.115084
  H      -4.247644      7.856072      5.783346
  H      -2.889103      4.968354      4.934403
  H      -3.425529      4.783683      6.595560
  H      -7.303407      3.788050      4.219806
  H      -9.744966      6.255029      3.522838
  H     -11.805097      5.513824      5.149503
  H     -12.708638      5.482568      6.706729
  H     -12.571178      6.995145      5.791426
  H      -8.500867      7.011447      7.896418
  H      -5.672408      4.971611      8.571354
  H      -6.815167      1.440897      6.324947
  H      -6.848532      0.868436      7.993021
  H      -8.785500      2.168501      6.889176
  H     -11.640224      3.988201      6.263174
  N      -4.782779      0.758117      3.769338
  N      -5.897718      1.315655      3.086720
  H      -6.230343     -0.398622      2.523151
  H      -6.404182      1.902144      3.754196
  H      -5.576297      1.945423      2.333357
97
Coordinates from ORCA-job orca E -6716.367296296520
  N      -2.940764     -0.417710      4.925575
  Mo     -3.862900      1.260510      5.513315
  N      -4.932366      0.958714      7.132436
  C      -4.331465      0.535866      8.398273
  C      -2.969298     -0.055755      8.119661
  N      -2.280875      0.773656      7.092891
  C      -1.167933      0.008914      6.467130
  C      -1.764082     -1.011357      5.532404
  C      -1.757444      2.055962      7.641752
  C      -1.562279      2.983452      6.459616
  N      -2.806810      2.941205      5.679988
  H      -1.030609     -1.298366      4.759305
  H      -2.040009     -1.945283      6.061681
  H      -0.555094      0.716022      5.896466
  H      -0.538389     -0.442421      7.250450
  H      -1.358915      4.004952      6.814164
  H      -0.701982      2.687461      5.838827
  H      -2.517340      2.477212      8.312972
  H      -0.833408      1.871982      8.215848
  H      -4.970611     -0.219727      8.888134
  H      -4.267304      1.398113      9.083321
  H      -3.077567     -1.063188      7.698524
  H      -2.352906     -0.123699      9.030445
  C      -0.029532      1.974011     -1.603893
  C      -1.058165      0.871817     -1.605122
  O      -1.194228      0.155006     -2.592920
  C      -1.919781      0.629440     -0.393498
  C      -2.682451     -0.545948     -0.399953
  C      -3.520968     -0.913594      0.651532
  O      -4.192773     -2.091255      0.553322
  C      -3.613224     -0.060717      1.780428
  C      -4.407193     -0.468005      3.025763
  O      -5.583321     -1.223271      2.664717
  C      -3.582966     -1.317616      3.984022
  C      -2.871011      1.123608      1.784674
  C      -2.031710      1.481846      0.726285
  O      -1.328984      2.662063      0.768394
  C      -8.521701      9.610003      4.455859
  C      -8.772032      8.166575      4.134117
  O      -9.878687      7.815053      3.671417
  C      -7.725472      7.156523      4.366161
  C      -6.455702      7.500554      4.859623
  C      -5.479091      6.542158      5.099107
  O      -4.247813      6.873710      5.581994
  C      -5.768374      5.164704      4.864472
  C      -4.838153      4.099886      5.165647
  O      -5.222804      2.884430      5.091766
  C      -3.425130      4.255740      5.586085
  C      -7.043306      4.821681      4.370672
  C      -8.013213      5.781658      4.101963
  O      -9.203307      5.389629      3.621448
  C     -11.994706      6.125346      6.044203
  C     -10.740335      6.488531      6.803437
  O     -10.545523      7.655674      7.126388
  C      -9.694013      5.448581      7.120568
  C      -8.511482      5.951411      7.674192
  C      -7.413202      5.143061      7.953729
  O      -6.301814      5.711551      8.461621
  C      -7.486241      3.750092      7.646973
  C      -6.288692      2.929908      7.796902
  O      -5.240879      3.406471      8.284498
  C      -6.278861      1.479027      7.296992
  C      -8.686226      3.236403      7.126056
  C      -9.788183      4.049136      6.871352
  O     -10.880755      3.399691      6.380264
  H      -0.529759      2.954111     -1.615238
  H       0.595159      1.868242     -2.497504
  H       0.583361      1.952239     -0.692766
  H      -2.606867     -1.195154     -1.273505
  H      -4.895246     -2.070557      1.248944
  H      -4.277665     -2.007247      4.497407
  H      -2.834187     -1.916667      3.443194
  H      -2.943681      1.794417      2.646654
  H      -1.552092      3.115282      1.601171
  H      -8.277106      9.730225      5.522117
  H      -7.670654      9.999431      3.876797
  H      -9.419000     10.191607      4.221938
  H      -6.226264      8.546425      5.072447
  H      -4.217128      7.835023      5.744144
  H      -2.876789      4.931019      4.902254
  H      -3.409606      4.769481      6.566960
  H      -7.297816      3.777516      4.204588
  H      -9.722845      6.258855      3.496997
  H     -11.770516      5.562365      5.124165
  H     -12.673379      5.531084      6.682460
  H     -12.521071      7.046917      5.772917
  H      -8.451757      7.021887      7.871066
  H      -5.646326      4.952505      8.559561
  H      -6.826284      1.421144      6.348860
  H      -6.844919      0.862538      8.021996
  H      -8.789316      2.174762      6.901780
  H     -11.623029      4.017486      6.255899
  N      -4.834525      0.716633      3.798218
  N      -5.957790      1.273857      3.134416
  H      -6.255544     -0.502807      2.563894
  H      -6.458918      1.858332      3.805464
  H      -5.648103      1.903910      2.378490
97
Coordinates from ORCA-job orca E -6716.367168212059
  N      -2.893512     -0.392889      4.945460
  Mo     -3.818242      1.287784      5.534846
  N      -4.912223      0.995007      7.138566
  C      -4.324186      0.569059      8.409719
  C      -2.963966     -0.034317      8.143068
  N      -2.256887      0.786364      7.120680
  C      -1.141895      0.009389      6.516592
  C      -1.738237     -1.002005      5.578361
  C      -1.729049      2.063628      7.678386
  C      -1.521368      2.997318      6.502160
  N      -2.762276      2.963781      5.716849
  H      -0.994632     -1.301799      4.819376
  H      -2.037038     -1.929855      6.105398
  H      -0.508968      0.707810      5.957348
  H      -0.534577     -0.449960      7.312658
  H      -1.315215      4.015779      6.864243
  H      -0.660575      2.701211      5.882581
  H      -2.492329      2.486180      8.345036
  H      -0.811510      1.871164      8.259980
  H      -4.971362     -0.183806      8.893415
  H      -4.261078      1.429892      9.096256
  H      -3.077905     -1.041625      7.722897
  H      -2.355504     -0.105992      9.058948
  C      -0.156901      1.942097     -1.724555
  C      -1.213758      0.867450     -1.691752
  O      -1.415795      0.168685     -2.681242
  C      -2.017453      0.624874     -0.441692
  C      -2.809808     -0.531954     -0.427969
  C      -3.600312     -0.896126      0.659041
  O      -4.304230     -2.057960      0.586814
  C      -3.614685     -0.061440      1.803638
  C      -4.377421     -0.474483      3.069248
  O      -5.548854     -1.247977      2.741670
  C      -3.516714     -1.302956      4.005049
  C      -2.841786      1.100278      1.792312
  C      -2.047015      1.457603      0.698286
  O      -1.309021      2.616037      0.727150
  C      -8.496605      9.624321      4.558481
  C      -8.726430      8.188158      4.190773
  O      -9.816672      7.839908      3.688881
  C      -7.677049      7.180364      4.414329
  C      -6.417148      7.516109      4.937618
  C      -5.440943      6.555352      5.168164
  O      -4.219972      6.877473      5.682481
  C      -5.719594      5.183471      4.892382
  C      -4.789970      4.118189      5.189471
  O      -5.166194      2.900105      5.085247
  C      -3.388154      4.276223      5.641592
  C      -6.984834      4.849728      4.366720
  C      -7.954069      5.813204      4.108171
  O      -9.136252      5.433059      3.599025
  C     -12.018915      6.060210      5.903495
  C     -10.785300      6.441555      6.687620
  O     -10.624420      7.607311      7.033424
  C      -9.734744      5.414477      7.030825
  C      -8.573429      5.928993      7.618662
  C      -7.473589      5.131646      7.922907
  O      -6.379192      5.705727      8.461468
  C      -7.522381      3.741257      7.608167
  C      -6.316208      2.941716      7.786012
  O      -5.290816      3.439431      8.298841
  C      -6.269081      1.492418      7.282982
  C      -8.701469      3.214214      7.054392
  C      -9.806028      4.014791      6.774311
  O     -10.878555      3.354265      6.254635
  H      -0.629888      2.934944     -1.690222
  H       0.417233      1.838034     -2.651758
  H       0.502118      1.885729     -0.847436
  H      -2.793109     -1.168862     -1.313764
  H      -4.946336     -2.034805      1.338812
  H      -4.180940     -2.018840      4.523851
  H      -2.755881     -1.873141      3.449916
  H      -2.845863      1.752847      2.671524
  H      -1.467107      3.053353      1.583113
  H      -8.278679      9.716656      5.633390
  H      -7.635566     10.037078      4.011223
  H      -9.393245     10.204782      4.319271
  H      -6.196051      8.556638      5.182982
  H      -4.197042      7.833466      5.874385
  H      -2.833570      4.972479      4.983783
  H      -3.395559      4.766368      6.634974
  H      -7.233671      3.810293      4.168413
  H      -9.655188      6.303849      3.491733
  H     -11.766784      5.513113      4.980953
  H     -12.695266      5.443091      6.522486
  H     -12.560000      6.973301      5.632292
  H      -8.531385      6.999401      7.821006
  H      -5.719379      4.953050      8.568396
  H      -6.799482      1.426522      6.325767
  H      -6.835824      0.863587      7.996899
  H      -8.785209      2.152333      6.823488
  H     -11.623394      3.964657      6.110189
  N      -4.806031      0.706349      3.833985
  N      -5.910259      1.278903      3.163309
  H      -6.254705     -0.516186      2.584008
  H      -6.405744      1.882871      3.818761
  H      -5.585912      1.884166      2.394600
97
Coordinates from ORCA-job orca E -6716.368002308536
  N      -2.880171     -0.381834      4.943548
  Mo     -3.797677      1.296160      5.540600
  N      -4.898582      1.007057      7.139526
  C      -4.317409      0.584257      8.415699
  C      -2.958656     -0.023431      8.156613
  N      -2.247180      0.792367      7.133688
  C      -1.137505      0.003237      6.537176
  C      -1.742912     -1.005732      5.597770
  C      -1.715881      2.069675      7.689601
  C      -1.498680      2.997999      6.511414
  N      -2.736954      2.968731      5.721134
  H      -0.994765     -1.322268      4.849635
  H      -2.062822     -1.926014      6.125198
  H      -0.492032      0.693002      5.981667
  H      -0.540775     -0.462919      7.337420
  H      -1.288151      4.016537      6.871200
  H      -0.637846      2.695189      5.895554
  H      -2.480974      2.499094      8.349992
  H      -0.802567      1.875268      8.277102
  H      -4.968092     -0.166330      8.898172
  H      -4.255639      1.446421      9.100253
  H      -3.075208     -1.031921      7.739804
  H      -2.352641     -0.093431      9.074333
  C      -0.239358      1.947685     -1.769796
  C      -1.253344      0.834097     -1.700204
  O      -1.420964      0.088667     -2.661690
  C      -2.052873      0.608759     -0.445462
  C      -2.811866     -0.570867     -0.395313
  C      -3.594339     -0.918817      0.700309
  O      -4.267342     -2.103745      0.670585
  C      -3.638171     -0.051676      1.815360
  C      -4.395965     -0.458829      3.087970
  O      -5.554150     -1.249465      2.762195
  C      -3.519395     -1.286413      4.011683
  C      -2.904042      1.132279      1.768568
  C      -2.113546      1.478118      0.666196
  O      -1.412982      2.659203      0.659984
  C      -8.449630      9.647651      4.663530
  C      -8.680272      8.226529      4.241833
  O      -9.767170      7.901647      3.717948
  C      -7.637956      7.207083      4.450581
  C      -6.379183      7.529425      4.985023
  C      -5.405673      6.563011      5.202026
  O      -4.184136      6.873803      5.722148
  C      -5.686424      5.196779      4.905452
  C      -4.759233      4.127621      5.196072
  O      -5.134634      2.909473      5.083933
  C      -3.361126      4.282738      5.652145
  C      -6.949709      4.875589      4.367085
  C      -7.915659      5.845067      4.118470
  O      -9.095493      5.472673      3.598328
  C     -12.042794      5.989136      5.824378
  C     -10.810847      6.399366      6.597188
  O     -10.669441      7.569851      6.934862
  C      -9.752303      5.387840      6.960604
  C      -8.604342      5.918210      7.560618
  C      -7.499844      5.134035      7.883682
  O      -6.421718      5.721504      8.439711
  C      -7.528572      3.741757      7.573078
  C      -6.318096      2.952580      7.769900
  O      -5.301817      3.459130      8.292179
  C      -6.257746      1.501126      7.274414
  C      -8.695148      3.199495      7.007150
  C      -9.805250      3.986037      6.711110
  O     -10.864150      3.311156      6.182152
  H      -0.750736      2.921866     -1.768505
  H       0.339790      1.835676     -2.693090
  H       0.421314      1.946951     -0.891681
  H      -2.775110     -1.236154     -1.259432
  H      -4.924796     -2.061664      1.410353
  H      -4.169619     -2.008986      4.539785
  H      -2.765710     -1.851974      3.441117
  H      -2.930007      1.809780      2.628531
  H      -1.588056      3.119772      1.500396
  H      -8.244927      9.701016      5.743845
  H      -7.579953     10.075460      4.141992
  H      -9.340891     10.240125      4.433560
  H      -6.155845      8.565384      5.247814
  H      -4.159657      7.826114      5.931217
  H      -2.805632      4.985014      5.001170
  H      -3.370817      4.765062      6.649824
  H      -7.200063      3.840872      4.149287
  H      -9.616595      6.344095      3.507485
  H     -11.785484      5.438267      4.905591
  H     -12.705005      5.365149      6.452100
  H     -12.601296      6.889906      5.547365
  H      -8.577468      6.989868      7.759481
  H      -5.754703      4.977174      8.559238
  H      -6.782458      1.427684      6.314554
  H      -6.825058      0.873012      7.988388
  H      -8.764608      2.135556      6.780694
  H     -11.612114      3.913767      6.021248
  N      -4.819835      0.678159      3.871099
  N      -5.899284      1.277186      3.190104
  H      -6.214789     -0.527951      2.525943
  H      -6.415677      1.858069      3.846556
  H      -5.547109      1.901265      2.451108
97
Coordinates from ORCA-job orca E -6716.367866704022
  N      -2.887132     -0.433380      4.960051
  Mo     -3.793584      1.260846      5.552016
  N      -4.884056      1.000275      7.161808
  C      -4.301394      0.601478      8.444246
  C      -2.950857     -0.024008      8.190063
  N      -2.237038      0.767652      7.149702
  C      -1.140619     -0.045923      6.558026
  C      -1.760336     -1.061578      5.629994
  C      -1.687895      2.048013      7.681470
  C      -1.472610      2.954054      6.487001
  N      -2.720785      2.929693      5.713505
  H      -1.015441     -1.400774      4.888362
  H      -2.093986     -1.968835      6.170972
  H      -0.485462      0.627515      5.993191
  H      -0.548758     -0.511291      7.362366
  H      -1.242271      3.974882      6.827573
  H      -0.624982      2.627907      5.864390
  H      -2.441813      2.495965      8.342749
  H      -0.771035      1.853350      8.263082
  H      -4.957539     -0.130658      8.946848
  H      -4.226775      1.478224      9.109100
  H      -3.081383     -1.037837      7.790262
  H      -2.340203     -0.085448      9.105121
  C      -0.343798      2.164114     -1.677331
  C      -1.327075      1.021626     -1.645785
  O      -1.479810      0.309841     -2.634849
  C      -2.116576      0.726992     -0.398261
  C      -2.844975     -0.472539     -0.393523
  C      -3.615686     -0.884312      0.689558
  O      -4.257584     -2.084785      0.612767
  C      -3.678895     -0.060355      1.839605
  C      -4.421503     -0.534072      3.094589
  O      -5.567841     -1.319115      2.753488
  C      -3.529191     -1.342254      4.024613
  C      -2.972024      1.142208      1.836965
  C      -2.194783      1.550031      0.746846
  O      -1.525143      2.748018      0.784902
  C      -8.443531      9.597801      4.520941
  C      -8.658867      8.168661      4.118987
  O      -9.740179      7.825048      3.595486
  C      -7.617043      7.157572      4.366129
  C      -6.368809      7.491829      4.917669
  C      -5.396669      6.531266      5.167387
  O      -4.184590      6.854819      5.702148
  C      -5.669252      5.159432      4.886433
  C      -4.743793      4.093396      5.195693
  O      -5.121195      2.875649      5.085687
  C      -3.343379      4.245359      5.652375
  C      -6.923709      4.826881      4.335155
  C      -7.886770      5.789534      4.053652
  O      -9.055313      5.406286      3.515522
  C     -12.004470      6.034026      5.833406
  C     -10.778136      6.426607      6.624262
  O     -10.626023      7.595179      6.963758
  C      -9.717339      5.410743      6.967696
  C      -8.568908      5.935902      7.569978
  C      -7.463186      5.150367      7.885097
  O      -6.388372      5.738769      8.445053
  C      -7.492763      3.757969      7.566889
  C      -6.288290      2.958287      7.768659
  O      -5.264854      3.456028      8.286182
  C      -6.241257      1.500831      7.290022
  C      -8.658814      3.222413      6.992580
  C      -9.767901      4.012267      6.700206
  O     -10.823799      3.343551      6.157446
  H      -0.880740      3.123636     -1.633590
  H       0.230687      2.104525     -2.608281
  H       0.323880      2.146115     -0.804800
  H      -2.792427     -1.100621     -1.284101
  H      -4.927767     -2.088830      1.354242
  H      -4.165264     -2.071932      4.558598
  H      -2.772463     -1.902623      3.450301
  H      -3.007407      1.784828      2.723100
  H      -1.704174      3.168902      1.644947
  H      -8.256682      9.668092      5.603611
  H      -7.568621     10.023964      4.007000
  H      -9.335164     10.180413      4.268358
  H      -6.151961      8.532626      5.166587
  H      -4.167197      7.810253      5.897881
  H      -2.785098      4.949362      5.006842
  H      -3.353367      4.721494      6.653130
  H      -7.167985      3.788057      4.126670
  H      -9.572728      6.275919      3.391060
  H     -11.742482      5.496925      4.907555
  H     -12.674766      5.404087      6.445906
  H     -12.556349      6.941653      5.565770
  H      -8.543151      7.005457      7.779547
  H      -5.717269      4.995581      8.558774
  H      -6.768448      1.417285      6.332424
  H      -6.809986      0.886770      8.014839
  H      -8.729034      2.160472      6.757035
  H     -11.568058      3.949683      5.992205
  N      -4.869499      0.608871      3.939265
  N      -5.917282      1.201011      3.209119
  H      -6.259452     -0.641374      2.633546
  H      -6.433799      1.830528      3.822407
  H      -5.539923      1.762824      2.430297
97
Coordinates from ORCA-job orca E -6716.368797993127
  N      -2.876327     -0.418736      4.946564
  Mo     -3.796672      1.264655      5.543332
  N      -4.900358      0.978158      7.138330
  C      -4.323890      0.560698      8.417869
  C      -2.969205     -0.057177      8.164407
  N      -2.249376      0.755325      7.144035
  C      -1.138517     -0.033558      6.546915
  C      -1.742074     -1.042777      5.606039
  C      -1.715429      2.030575      7.702538
  C      -1.494748      2.958794      6.525239
  N      -2.733414      2.934237      5.735120
  H      -0.994604     -1.365895      4.860603
  H      -2.066717     -1.959514      6.137000
  H      -0.492678      0.657590      5.992848
  H      -0.542062     -0.500788      7.346709
  H      -1.280959      3.975998      6.886124
  H      -0.634079      2.652486      5.910194
  H      -2.478274      2.461615      8.364399
  H      -0.802040      1.832481      8.288470
  H      -4.981497     -0.180517      8.905013
  H      -4.255726      1.427693      9.096380
  H      -3.090822     -1.064911      7.747840
  H      -2.367240     -0.129644      9.084358
  C      -0.350374      2.172494     -1.683172
  C      -1.284624      0.990567     -1.630632
  O      -1.392982      0.244548     -2.600093
  C      -2.088071      0.707160     -0.389191
  C      -2.784045     -0.510562     -0.364781
  C      -3.562423     -0.917391      0.715711
  O      -4.167499     -2.136779      0.648659
  C      -3.667158     -0.066041      1.843464
  C      -4.410994     -0.515044      3.111049
  O      -5.559694     -1.313188      2.776521
  C      -3.516511     -1.336130      4.023731
  C      -2.993475      1.156194      1.818431
  C      -2.209228      1.556982      0.731740
  O      -1.573345      2.773659      0.749796
  C      -8.459550      9.589019      4.472651
  C      -8.674351      8.156798      4.082845
  O      -9.749625      7.812910      3.546978
  C      -7.632011      7.148110      4.340899
  C      -6.389050      7.489113      4.900538
  C      -5.415227      6.533325      5.161275
  O      -4.208936      6.864635      5.704204
  C      -5.679577      5.159128      4.880975
  C      -4.752421      4.096489      5.196068
  O      -5.125078      2.878502      5.076498
  C      -3.354781      4.249976      5.664386
  C      -6.927981      4.819801      4.321230
  C      -7.893863      5.777153      4.031795
  O      -9.057278      5.384784      3.489933
  C     -11.993286      6.091248      5.906877
  C     -10.751172      6.462583      6.682799
  O     -10.575078      7.628463      7.020400
  C      -9.697136      5.432247      7.003457
  C      -8.540103      5.940666      7.602977
  C      -7.439264      5.143028      7.902751
  O      -6.356151      5.719169      8.459049
  C      -7.483274      3.753246      7.572119
  C      -6.286693      2.938081      7.762162
  O      -5.256427      3.417195      8.283949
  C      -6.254121      1.485938      7.268864
  C      -8.657582      3.234666      6.999044
  C      -9.761128      4.037315      6.720374
  O     -10.824135      3.383083      6.174101
  H      -0.926749      3.109703     -1.667439
  H       0.235494      2.114082     -2.606910
  H       0.309082      2.203551     -0.804958
  H      -2.701275     -1.159262     -1.237967
  H      -4.860228     -2.145925      1.358475
  H      -4.149882     -2.067144      4.560335
  H      -2.762954     -1.894440      3.444918
  H      -3.063070      1.819138      2.687771
  H      -1.783509      3.213060      1.593329
  H      -8.282643      9.669392      5.555991
  H      -7.578846     10.007821      3.962621
  H      -9.347401     10.171135      4.206245
  H      -6.177899      8.531553      5.146981
  H      -4.197445      7.820939      5.895974
  H      -2.792428      4.950690      5.018447
  H      -3.369005      4.731484      6.661840
  H      -7.165004      3.779270      4.112621
  H      -9.580926      6.251199      3.362695
  H     -11.748493      5.566235      4.969423
  H     -12.658833      5.457062      6.519878
  H     -12.542196      7.006706      5.661049
  H      -8.503846      7.007616      7.823372
  H      -5.689671      4.969835      8.562441
  H      -6.780975      1.414449      6.309992
  H      -6.828243      0.869720      7.987577
  H      -8.739107      2.175997      6.753212
  H     -11.564441      3.996494      6.019049
  N      -4.844977      0.630525      3.895366
  N      -5.923015      1.222161      3.199364
  H      -6.261068     -0.645558      2.623932
  H      -6.422197      1.840704      3.837883
  H      -5.577859      1.797829      2.415957
97
Coordinates from ORCA-job orca E -6716.368581815630
  N      -2.865006     -0.398438      4.952176
  Mo     -3.794652      1.281058      5.555423
  N      -4.894160      0.991354      7.152126
  C      -4.311738      0.572617      8.428205
  C      -2.960939     -0.050779      8.166331
  N      -2.241520      0.761901      7.145603
  C      -1.128254     -0.021615      6.548515
  C      -1.731966     -1.026250      5.609422
  C      -1.706899      2.035741      7.707460
  C      -1.489355      2.969805      6.532740
  N      -2.729959      2.948075      5.746269
  H      -0.986255     -1.351073      4.863020
  H      -2.059173     -1.942185      6.140379
  H      -0.484573      0.672291      5.995642
  H      -0.531123     -0.489495      7.347444
  H      -1.274305      3.985612      6.897067
  H      -0.630959      2.666010      5.913549
  H      -2.467811      2.463269      8.373535
  H      -0.791610      1.835773      8.289814
  H      -4.968911     -0.166590      8.919064
  H      -4.236643      1.439156      9.106423
  H      -3.088406     -1.056664      7.747017
  H      -2.355469     -0.128247      9.083633
  C      -0.391505      2.134153     -1.742366
  C      -1.321679      0.950371     -1.665300
  O      -1.422377      0.180450     -2.616817
  C      -2.112183      0.681271     -0.412477
  C      -2.804858     -0.537832     -0.365458
  C      -3.570387     -0.931477      0.728246
  O      -4.172898     -2.152616      0.689191
  C      -3.664461     -0.068904      1.846006
  C      -4.398171     -0.511103      3.124530
  O      -5.535020     -1.335797      2.798273
  C      -3.486189     -1.320321      4.023843
  C      -2.994078      1.154134      1.800234
  C      -2.222296      1.543800      0.700099
  O      -1.585589      2.760180      0.698940
  C      -8.435833      9.624398      4.575908
  C      -8.652624      8.200271      4.157594
  O      -9.726519      7.868166      3.611940
  C      -7.610251      7.185787      4.389960
  C      -6.364774      7.511923      4.952141
  C      -5.395292      6.547041      5.193983
  O      -4.188492      6.860436      5.745853
  C      -5.666042      5.179641      4.890331
  C      -4.743083      4.111719      5.198636
  O      -5.115605      2.893561      5.074160
  C      -3.349596      4.263935      5.677292
  C      -6.915412      4.855550      4.323379
  C      -7.877624      5.822875      4.053800
  O      -9.045787      5.447789      3.509863
  C     -11.997036      6.041192      5.805930
  C     -10.756956      6.434330      6.574024
  O     -10.596359      7.603892      6.906747
  C      -9.710912      5.409547      6.936675
  C      -8.564156      5.926234      7.550190
  C      -7.469603      5.131644      7.879673
  O      -6.391836      5.709649      8.445858
  C      -7.507656      3.740432      7.563947
  C      -6.306493      2.939285      7.771202
  O      -5.288915      3.436627      8.300143
  C      -6.253282      1.485254      7.284028
  C      -8.673249      3.211819      6.983216
  C      -9.772775      4.009906      6.677381
  O     -10.828819      3.347119      6.127750
  H      -0.970040      3.069996     -1.732458
  H       0.185820      2.065378     -2.670835
  H       0.276491      2.177627     -0.871084
  H      -2.729137     -1.198184     -1.230624
  H      -4.843295     -2.149788      1.414307
  H      -4.101462     -2.068872      4.558008
  H      -2.723125     -1.858700      3.439688
  H      -3.052177      1.825197      2.663927
  H      -1.783666      3.206738      1.541662
  H      -8.262675      9.683700      5.661305
  H      -7.552424     10.051194      4.077297
  H      -9.321482     10.213570      4.317703
  H      -6.149492      8.548379      5.219251
  H      -4.171843      7.812589      5.956517
  H      -2.783302      4.967779      5.037882
  H      -3.370343      4.740665      6.677041
  H      -7.157817      3.820353      4.097580
  H      -9.565997      6.318707      3.406564
  H     -11.746833      5.511978      4.872099
  H     -12.652866      5.402885      6.425245
  H     -12.557722      6.947650      5.553233
  H      -8.529886      6.996464      7.754552
  H      -5.732272      4.959127      8.571125
  H      -6.779636      1.403311      6.325823
  H      -6.819328      0.863827      8.004841
  H      -8.749863      2.150056      6.749522
  H     -11.567598      3.957595      5.954585
  N      -4.858939      0.627849      3.917724
  N      -5.950052      1.218221      3.241920
  H      -6.252498     -0.647730      2.605651
  H      -6.457481      1.811586      3.896050
  H      -5.614713      1.819144      2.474718
97
Coordinates from ORCA-job orca E -6716.369239764837
  N      -2.867117     -0.409844      4.952718
  Mo     -3.787557      1.275977      5.548254
  N      -4.886566      1.000215      7.149801
  C      -4.304688      0.593542      8.430192
  C      -2.953027     -0.031798      8.174739
  N      -2.234289      0.768878      7.144781
  C      -1.129081     -0.028531      6.551223
  C      -1.740924     -1.040090      5.620560
  C      -1.694008      2.045881      7.693638
  C      -1.476659      2.967008      6.510562
  N      -2.720817      2.944801      5.729722
  H      -0.994902     -1.377337      4.879694
  H      -2.075935     -1.948981      6.158339
  H      -0.482230      0.655463      5.989852
  H      -0.531811     -0.493180      7.352020
  H      -1.253040      3.985023      6.863497
  H      -0.623559      2.651680      5.890027
  H      -2.453035      2.482737      8.355932
  H      -0.778894      1.848928      8.277395
  H      -4.961692     -0.142016      8.926805
  H      -4.230716      1.465557      9.101445
  H      -3.081164     -1.042612      7.767655
  H      -2.346807     -0.099179      9.092419
  C      -0.381287      2.138221     -1.717464
  C      -1.331815      0.969743     -1.656123
  O      -1.460845      0.225874     -2.624808
  C      -2.119819      0.692593     -0.403959
  C      -2.835939     -0.513909     -0.375142
  C      -3.601960     -0.911786      0.716054
  O      -4.228367     -2.121865      0.659775
  C      -3.673624     -0.068261      1.849508
  C      -4.408908     -0.521002      3.121397
  O      -5.550073     -1.331269      2.794237
  C      -3.502446     -1.330002      4.030494
  C      -2.979361      1.141672      1.822725
  C      -2.206410      1.536327      0.725041
  O      -1.546076      2.739622      0.742396
  C      -8.460993      9.600326      4.588752
  C      -8.668989      8.176641      4.164246
  O      -9.741132      7.839520      3.618757
  C      -7.619911      7.167798      4.391725
  C      -6.376995      7.499007      4.956364
  C      -5.402058      6.538834      5.195838
  O      -4.197734      6.857676      5.749798
  C      -5.665147      5.171257      4.887239
  C      -4.738015      4.105591      5.192863
  O      -5.107925      2.887737      5.065928
  C      -3.344430      4.259452      5.669100
  C      -6.911792      4.842255      4.317496
  C      -7.878723      5.804994      4.049024
  O      -9.041983      5.425691      3.497058
  C     -11.990390      6.051341      5.800513
  C     -10.759082      6.440354      6.584824
  O     -10.599311      7.609043      6.920502
  C      -9.709476      5.416544      6.939226
  C      -8.563864      5.932856      7.555109
  C      -7.466386      5.139704      7.878398
  O      -6.389225      5.718460      8.444882
  C      -7.501291      3.749723      7.556313
  C      -6.299304      2.949112      7.762264
  O      -5.282341      3.446664      8.292135
  C      -6.245624      1.494328      7.277048
  C      -8.665145      3.221737      6.971358
  C      -9.766563      4.018753      6.669651
  O     -10.820901      3.356626      6.116012
  H      -0.942704      3.083869     -1.683585
  H       0.186961      2.078547     -2.652168
  H       0.294800      2.151813     -0.851485
  H      -2.777761     -1.160076     -1.252217
  H      -4.890347     -2.123266      1.394583
  H      -4.124938     -2.068623      4.570052
  H      -2.746504     -1.881945      3.448808
  H      -3.019775      1.797928      2.698620
  H      -1.729900      3.174569      1.594348
  H      -8.284099      9.656156      5.673627
  H      -7.582701     10.035836      4.088607
  H      -9.351845     10.184147      4.336390
  H      -6.168243      8.535639      5.227888
  H      -4.188015      7.808660      5.966144
  H      -2.781773      4.969030      5.033042
  H      -3.365297      4.730380      6.671837
  H      -7.146943      3.806526      4.085913
  H      -9.564491      6.294031      3.388744
  H     -11.729298      5.530633      4.864820
  H     -12.651234      5.406487      6.407465
  H     -12.550314      6.958769      5.549633
  H      -8.532762      7.001938      7.765901
  H      -5.725163      4.970460      8.561186
  H      -6.770295      1.410868      6.318077
  H      -6.813960      0.875024      7.997992
  H      -8.738944      2.161184      6.731392
  H     -11.558289      3.967867      5.939530
  N      -4.855685      0.618118      3.919692
  N      -5.930915      1.212039      3.224587
  H      -6.249145     -0.655117      2.605963
  H      -6.442572      1.816984      3.864089
  H      -5.579686      1.797367      2.452922
97
Coordinates from ORCA-job orca E -6716.369088596598
  N      -2.876013     -0.436576      4.958782
  Mo     -3.803228      1.242170      5.568182
  N      -4.897242      0.954341      7.167121
  C      -4.313284      0.545386      8.445868
  C      -2.965528     -0.083140      8.184763
  N      -2.246464      0.728123      7.162896
  C      -1.137964     -0.060497      6.561484
  C      -1.746080     -1.066870      5.621136
  C      -1.708608      2.002585      7.721061
  C      -1.492732      2.931787      6.544037
  N      -2.734194      2.908796      5.759135
  H      -1.001965     -1.399355      4.876552
  H      -2.079536     -1.979160      6.154543
  H      -0.493202      0.631163      6.006843
  H      -0.539282     -0.530277      7.358206
  H      -1.276069      3.948793      6.903953
  H      -0.635402      2.624412      5.924835
  H      -2.465735      2.433702      8.389261
  H      -0.791310      1.802206      8.299956
  H      -4.972501     -0.185466      8.946033
  H      -4.231630      1.418169      9.115077
  H      -3.097195     -1.088789      7.765838
  H      -2.359748     -0.161783      9.101715
  C      -0.478379      2.325647     -1.662303
  C      -1.327122      1.081547     -1.594917
  O      -1.355538      0.300965     -2.542662
  C      -2.134234      0.772991     -0.361537
  C      -2.764463     -0.480153     -0.329919
  C      -3.534691     -0.912875      0.746201
  O      -4.074409     -2.163589      0.692396
  C      -3.698101     -0.057546      1.861779
  C      -4.427221     -0.538982      3.127931
  O      -5.552718     -1.366992      2.779333
  C      -3.505502     -1.350579      4.021919
  C      -3.091004      1.199277      1.829866
  C      -2.315779      1.628798      0.747201
  O      -1.744256      2.876983      0.759839
  C      -8.427933      9.578398      4.416437
  C      -8.631919      8.147687      4.016218
  O      -9.699178      7.801063      3.466996
  C      -7.594877      7.138092      4.293641
  C      -6.356431      7.477007      4.864139
  C      -5.389856      6.517427      5.140408
  O      -4.186087      6.844376      5.691400
  C      -5.659211      5.143364      4.866379
  C      -4.739243      4.078990      5.197528
  O      -5.114597      2.861896      5.082988
  C      -3.345106      4.228337      5.675470
  C      -6.903405      4.806296      4.296694
  C      -7.861256      5.766880      3.992065
  O      -9.023632      5.377672      3.445384
  C     -11.971202      6.099466      5.886433
  C     -10.706244      6.475832      6.622096
  O     -10.503979      7.649480      6.915622
  C      -9.662852      5.439356      6.958742
  C      -8.503520      5.946193      7.555108
  C      -7.411145      5.143630      7.871369
  O      -6.326204      5.718319      8.425518
  C      -7.465416      3.749746      7.560926
  C      -6.275839      2.928820      7.769067
  O      -5.244978      3.409820      8.288118
  C      -6.249397      1.468522      7.299044
  C      -8.641758      3.232812      6.990451
  C      -9.737663      4.040576      6.695321
  O     -10.802184      3.386564      6.151737
  H      -1.118013      3.220987     -1.658429
  H       0.112891      2.296427     -2.584062
  H       0.176046      2.412658     -0.783909
  H      -2.635137     -1.135205     -1.192674
  H      -4.785583     -2.189643      1.388759
  H      -4.113745     -2.106605      4.552985
  H      -2.743536     -1.882214      3.428748
  H      -3.202034      1.865281      2.692838
  H      -1.985837      3.312969      1.596694
  H      -8.284079      9.653872      5.505266
  H      -7.532526      9.999362      3.934584
  H      -9.307924     10.161313      4.126527
  H      -6.141732      8.520166      5.104615
  H      -4.169722      7.801781      5.877300
  H      -2.772838      4.921590      5.030111
  H      -3.363680      4.715351      6.670328
  H      -7.143419      3.765816      4.091906
  H      -9.543015      6.245531      3.313425
  H     -11.751571      5.566853      4.946666
  H     -12.620056      5.471070      6.522779
  H     -12.525377      7.013369      5.646748
  H      -8.458883      7.015777      7.760809
  H      -5.667305      4.964620      8.544159
  H      -6.783068      1.380772      6.345469
  H      -6.819385      0.865718      8.032298
  H      -8.731582      2.171365      6.759467
  H     -11.536588      4.003304      5.981885
  N      -4.890976      0.577217      3.951903
  N      -5.966090      1.176096      3.257915
  H      -6.249359     -0.696698      2.591450
  H      -6.488212      1.757784      3.911588
  H      -5.616240      1.787430      2.504371
97
Coordinates from ORCA-job orca E -6716.369412479381
  N      -2.871835     -0.428839      4.953597
  Mo     -3.794024      1.255435      5.555608
  N      -4.887791      0.979444      7.159358
  C      -4.303212      0.573757      8.438695
  C      -2.954954     -0.056275      8.179503
  N      -2.236801      0.745430      7.149931
  C      -1.132186     -0.049763      6.552109
  C      -1.745630     -1.060253      5.621101
  C      -1.695479      2.021961      7.699543
  C      -1.480026      2.944790      6.517216
  N      -2.724816      2.922888      5.737614
  H      -1.001504     -1.400109      4.879683
  H      -2.082352     -1.967871      6.160119
  H      -0.488001      0.636234      5.989946
  H      -0.531772     -0.515053      7.350183
  H      -1.256551      3.962523      6.870927
  H      -0.627190      2.630303      5.895650
  H      -2.452352      2.458070      8.364723
  H      -0.778772      1.823828      8.280313
  H      -4.961610     -0.157625      8.939462
  H      -4.222962      1.447002      9.107536
  H      -3.087359     -1.065716      7.770425
  H      -2.347266     -0.127114      9.095919
  C      -0.450060      2.265106     -1.670204
  C      -1.338777      1.049004     -1.608990
  O      -1.409612      0.286110     -2.568837
  C      -2.135718      0.747484     -0.367684
  C      -2.804794     -0.485676     -0.344309
  C      -3.571384     -0.909478      0.737180
  O      -4.150357     -2.142737      0.674366
  C      -3.692105     -0.065742      1.866634
  C      -4.424302     -0.542164      3.132239
  O      -5.550688     -1.367775      2.789112
  C      -3.507569     -1.350206      4.031633
  C      -3.045411      1.170830      1.844029
  C      -2.272657      1.591567      0.756188
  O      -1.660402      2.819957      0.778833
  C      -8.458198      9.573172      4.509007
  C      -8.657023      8.148704      4.084070
  O      -9.724004      7.806971      3.531435
  C      -7.611035      7.141198      4.333865
  C      -6.373384      7.478226      4.906756
  C      -5.400451      6.520488      5.164946
  O      -4.199789      6.845355      5.723298
  C      -5.661478      5.149743      4.868457
  C      -4.736622      4.085976      5.188118
  O      -5.107472      2.868264      5.065258
  C      -3.343528      4.239277      5.667732
  C      -6.903319      4.814558      4.292730
  C      -7.867776      5.774188      4.005474
  O      -9.026506      5.387267      3.449381
  C     -11.964462      6.091352      5.834334
  C     -10.713284      6.472966      6.590142
  O     -10.528572      7.644547      6.902664
  C      -9.670449      5.440170      6.938467
  C      -8.520525      5.947799      7.552919
  C      -7.428696      5.147279      7.876405
  O      -6.350138      5.721117      8.444508
  C      -7.474146      3.755973      7.556212
  C      -6.281073      2.941790      7.766751
  O      -5.256490      3.428613      8.292380
  C      -6.242857      1.484113      7.289472
  C      -8.641729      3.237698      6.969712
  C      -9.736905      4.043122      6.666563
  O     -10.793314      3.389274      6.107304
  H      -1.058896      3.181108     -1.642608
  H       0.126633      2.230990     -2.600963
  H       0.219465      2.315788     -0.800425
  H      -2.708410     -1.132161     -1.217738
  H      -4.833282     -2.165013      1.391201
  H      -4.120361     -2.096226      4.572182
  H      -2.751420     -1.894206      3.442532
  H      -3.122857      1.827345      2.717508
  H      -1.875137      3.250578      1.625713
  H      -8.303320      9.630130      5.597263
  H      -7.570584     10.008547      4.025572
  H      -9.344634     10.155651      4.238647
  H      -6.166099      8.517935      5.167469
  H      -4.191493      7.798541      5.929951
  H      -2.776753      4.943004      5.028798
  H      -3.365026      4.716610      6.667334
  H      -7.135533      3.776376      4.068806
  H      -9.549119      6.253930      3.326531
  H     -11.725744      5.572459      4.891514
  H     -12.614252      5.447528      6.454001
  H     -12.525474      7.001752      5.597286
  H      -8.482225      7.016391      7.764854
  H      -5.690673      4.968752      8.564661
  H      -6.773239      1.397448      6.333936
  H      -6.812158      0.874452      8.017793
  H      -8.723874      2.177740      6.729587
  H     -11.523683      4.006885      5.923812
  N      -4.885706      0.580184      3.945696
  N      -5.964478      1.173692      3.254328
  H      -6.256874     -0.706839      2.592363
  H      -6.486060      1.761635      3.902175
  H      -5.619247      1.776410      2.492737
97
Coordinates from ORCA-job orca E -6716.369425749437
  N      -2.874669     -0.431425      4.958824
  Mo     -3.789656      1.257439      5.560818
  N      -4.877796      0.989929      7.170692
  C      -4.288954      0.590557      8.449836
  C      -2.945073     -0.047921      8.187390
  N      -2.227125      0.744733      7.151103
  C      -1.129700     -0.058632      6.551838
  C      -1.752696     -1.069053      5.627611
  C      -1.676628      2.020429      7.693780
  C      -1.463126      2.938586      6.508005
  N      -2.712309      2.921061      5.735841
  H      -1.012702     -1.419238      4.886840
  H      -2.096403     -1.970963      6.171743
  H      -0.484684      0.621527      5.983609
  H      -0.527755     -0.524029      7.348714
  H      -1.231373      3.956191      6.856786
  H      -0.616107      2.617094      5.882125
  H      -2.427746      2.462284      8.361640
  H      -0.757899      1.819667      8.270484
  H      -4.948167     -0.134843      8.958203
  H      -4.201485      1.467372      9.113041
  H      -3.085212     -1.058464      7.783607
  H      -2.333737     -0.118220      9.101466
  C      -0.479049      2.284441     -1.662040
  C      -1.367400      1.067940     -1.602683
  O      -1.444936      0.311250     -2.566969
  C      -2.159358      0.761235     -0.359542
  C      -2.835978     -0.468023     -0.342189
  C      -3.598944     -0.895309      0.740397
  O      -4.185491     -2.124941      0.672113
  C      -3.707365     -0.060660      1.877673
  C      -4.435427     -0.543292      3.143705
  O      -5.560702     -1.370153      2.801610
  C      -3.515564     -1.351376      4.039244
  C      -3.051549      1.171140      1.861835
  C      -2.283242      1.596177      0.772538
  O      -1.661634      2.819736      0.802790
  C      -8.418010      9.594977      4.530464
  C      -8.622340      8.173566      4.098333
  O      -9.688246      7.839575      3.539254
  C      -7.578303      7.161440      4.339174
  C      -6.338599      7.491245      4.911357
  C      -5.369862      6.528061      5.165519
  O      -4.167004      6.845008      5.723454
  C      -5.638374      5.159613      4.866251
  C      -4.718724      4.091006      5.186086
  O      -5.094487      2.874838      5.064931
  C      -3.325924      4.239359      5.666818
  C      -6.881225      4.831754      4.288926
  C      -7.840878      5.797203      4.004346
  O      -9.000873      5.418462      3.445330
  C     -11.997674      6.028062      5.803221
  C     -10.743248      6.431732      6.541743
  O     -10.559352      7.611419      6.823060
  C      -9.695228      5.410431      6.908139
  C      -8.545943      5.934912      7.510012
  C      -7.448260      5.146207      7.842395
  O      -6.368053      5.735217      8.391792
  C      -7.486696      3.750229      7.545500
  C      -6.286163      2.949453      7.762314
  O      -5.268016      3.450613      8.286790
  C      -6.235760      1.487194      7.300328
  C      -8.653418      3.214954      6.972977
  C      -9.754972      4.008354      6.661324
  O     -10.809859      3.338109      6.118766
  H      -1.086650      3.200612     -1.619094
  H       0.088368      2.258757     -2.598759
  H       0.199458      2.325878     -0.798701
  H      -2.748035     -1.108506     -1.220875
  H      -4.857892     -2.150583      1.399459
  H      -4.127337     -2.095961      4.582901
  H      -2.763025     -1.897418      3.447394
  H      -3.118671      1.820896      2.741152
  H      -1.866825      3.243118      1.655628
  H      -8.269881      9.645316      5.620022
  H      -7.525214     10.028099      4.054593
  H      -9.299788     10.183430      4.257783
  H      -6.126598      8.529044      5.175818
  H      -4.153722      7.797319      5.933797
  H      -2.756370      4.942140      5.029318
  H      -3.347120      4.715552      6.667076
  H      -7.117426      3.795319      4.061327
  H      -9.517406      6.288491      3.322739
  H     -11.760961      5.499023      4.865284
  H     -12.635715      5.386132      6.436726
  H     -12.569081      6.929699      5.557645
  H      -8.512064      7.007461      7.701787
  H      -5.702167      4.989561      8.515105
  H      -6.768136      1.386298      6.347482
  H      -6.798827      0.880545      8.036105
  H      -8.729993      2.150720      6.750730
  H     -11.543967      3.948069      5.924796
  N      -4.895420      0.576275      3.960815
  N      -5.974557      1.171304      3.271463
  H      -6.267348     -0.707807      2.598590
  H      -6.498068      1.756835      3.919626
  H      -5.628449      1.775089      2.511408
97
Coordinates from ORCA-job orca E -6716.369538796377
  N      -2.878694     -0.443316      4.961725
  Mo     -3.796738      1.242943      5.570210
  N      -4.870279      0.975680      7.189702
  C      -4.270215      0.583277      8.465466
  C      -2.928581     -0.056673      8.193653
  N      -2.218933      0.734786      7.150971
  C      -1.124993     -0.066309      6.542893
  C      -1.753333     -1.079662      5.625924
  C      -1.666787      2.012154      7.688282
  C      -1.466202      2.930430      6.500786
  N      -2.721636      2.909644      5.739466
  H      -1.018441     -1.434411      4.882343
  H      -2.095271     -1.978784      6.175930
  H      -0.488401      0.615162      5.966642
  H      -0.513048     -0.528352      7.334113
  H      -1.233063      3.948818      6.846344
  H      -0.624097      2.609729      5.867747
  H      -2.412494      2.452381      8.363173
  H      -0.742297      1.813791      8.256540
  H      -4.925352     -0.138693      8.983822
  H      -4.175804      1.463530      9.123245
  H      -3.072543     -1.067753      7.792573
  H      -2.310465     -0.125789      9.103264
  C      -0.531240      2.366631     -1.624943
  C      -1.395474      1.132533     -1.573637
  O      -1.451659      0.376488     -2.539933
  C      -2.186164      0.805322     -0.334509
  C      -2.850887     -0.430311     -0.330819
  C      -3.610993     -0.876455      0.746752
  O      -4.185596     -2.110242      0.664366
  C      -3.726948     -0.056140      1.893845
  C      -4.449944     -0.559191      3.155074
  O      -5.564674     -1.395053      2.804734
  C      -3.521553     -1.364393      4.044271
  C      -3.081609      1.181809      1.891333
  C      -2.317894      1.626180      0.806986
  O      -1.707051      2.854881      0.852355
  C      -8.432460      9.569364      4.479234
  C      -8.632525      8.144889      4.055753
  O      -9.692725      7.805782      3.489493
  C      -7.588783      7.135212      4.310650
  C      -6.353058      7.470084      4.887892
  C      -5.384768      6.509209      5.153378
  O      -4.185493      6.829770      5.716407
  C      -5.650276      5.139333      4.859409
  C      -4.729219      4.073685      5.186535
  O      -5.101859      2.856896      5.068263
  C      -3.337252      4.226228      5.668922
  C      -6.889466      4.805921      4.278164
  C      -7.848900      5.768735      3.983495
  O      -9.006183      5.385648      3.421686
  C     -11.934424      6.068696      5.763453
  C     -10.682481      6.459906      6.512263
  O     -10.490884      7.637283      6.798301
  C      -9.649751      5.427551      6.891034
  C      -8.507623      5.938773      7.517691
  C      -7.421688      5.139713      7.863182
  O      -6.346846      5.716502      8.435859
  C      -7.465355      3.746304      7.556075
  C      -6.273000      2.937048      7.785288
  O      -5.256819      3.432276      8.319090
  C      -6.227030      1.473956      7.326078
  C      -8.625526      3.223887      6.959151
  C      -9.715010      4.027899      6.632132
  O     -10.763640      3.369392      6.063715
  H      -1.154787      3.271053     -1.566775
  H       0.031506      2.362077     -2.564789
  H       0.151804      2.409518     -0.765144
  H      -2.755596     -1.060727     -1.215920
  H      -4.853908     -2.152015      1.396221
  H      -4.127535     -2.111048      4.591428
  H      -2.771184     -1.908458      3.447662
  H      -3.154992      1.821712      2.777186
  H      -1.916061      3.265074      1.710624
  H      -8.301586      9.626811      5.570676
  H      -7.532012      9.998237      4.014204
  H      -9.309488     10.156611      4.189193
  H      -6.143415      8.509751      5.146765
  H      -4.174281      7.782895      5.923207
  H      -2.768665      4.929637      5.031262
  H      -3.360638      4.703651      6.668609
  H      -7.121312      3.767643      4.054340
  H      -9.523029      6.254272      3.291938
  H     -11.690884      5.562538      4.814267
  H     -12.571884      5.409685      6.379393
  H     -12.507545      6.973574      5.534456
  H      -8.469163      7.009593      7.717903
  H      -5.689787      4.964489      8.567235
  H      -6.765254      1.369790      6.376974
  H      -6.786565      0.870196      8.067012
  H      -8.705787      2.162075      6.726863
  H     -11.487060      3.987033      5.854184
  N      -4.921538      0.546794      3.986367
  N      -6.008326      1.136550      3.303868
  H      -6.275569     -0.736754      2.597587
  H      -6.543638      1.703849      3.958600
  H      -5.671445      1.755253      2.551545
97
Coordinates from ORCA-job orca E -6716.369629715556
  N      -2.892716     -0.462176      4.961672
  Mo     -3.804497      1.225183      5.579237
  N      -4.860266      0.966293      7.211778
  C      -4.248126      0.578719      8.482986
  C      -2.912308     -0.069032      8.199505
  N      -2.209965      0.715853      7.147385
  C      -1.125195     -0.088343      6.528439
  C      -1.765408     -1.101537      5.619913
  C      -1.649082      1.993009      7.675493
  C      -1.458820      2.908506      6.484215
  N      -2.721996      2.889594      5.736427
  H      -1.037711     -1.463173      4.872671
  H      -2.107639     -1.996802      6.176134
  H      -0.495475      0.591271      5.942438
  H      -0.503395     -0.549743      7.312378
  H      -1.218679      3.926967      6.824736
  H      -0.624301      2.583658      5.843091
  H      -2.386476      2.436470      8.357294
  H      -0.719180      1.793905      8.234636
  H      -4.900977     -0.137381      9.012259
  H      -4.142290      1.461653      9.135316
  H      -3.065584     -1.080834      7.803913
  H      -2.285522     -0.137918      9.103247
  C      -0.598682      2.483088     -1.562951
  C      -1.418303      1.218714     -1.519093
  O      -1.432275      0.457247     -2.482584
  C      -2.213330      0.866070     -0.289398
  C      -2.851945     -0.383048     -0.301236
  C      -3.612205     -0.854403      0.765711
  O      -4.161961     -2.098283      0.663681
  C      -3.755374     -0.046797      1.918913
  C      -4.477991     -0.574493      3.170371
  O      -5.576535     -1.422205      2.801348
  C      -3.544182     -1.382160      4.049960
  C      -3.137430      1.205224      1.930184
  C      -2.373532      1.674772      0.857198
  O      -1.789383      2.915897      0.920130
  C      -8.407146      9.557583      4.404156
  C      -8.603780      8.132996      3.980185
  O      -9.660560      7.792556      3.408835
  C      -7.568985      7.120072      4.260762
  C      -6.339579      7.455850      4.850433
  C      -5.377095      6.494306      5.134490
  O      -4.183210      6.816186      5.707764
  C      -5.643370      5.123324      4.846772
  C      -4.726476      4.056632      5.184328
  O      -5.102827      2.841110      5.071290
  C      -3.333635      4.207208      5.665464
  C      -6.877169      4.788283      4.255952
  C      -7.830708      5.751492      3.943455
  O      -8.982793      5.366752      3.372031
  C     -11.919948      6.063513      5.767956
  C     -10.650380      6.462323      6.481792
  O     -10.445380      7.644305      6.738502
  C      -9.619910      5.430520      6.867364
  C      -8.480875      5.942394      7.499005
  C      -7.399156      5.143311      7.857346
  O      -6.331827      5.721946      8.441696
  C      -7.443273      3.747472      7.557266
  C      -6.256222      2.933338      7.801032
  O      -5.234375      3.429704      8.323048
  C      -6.215386      1.466230      7.356053
  C      -8.599461      3.225789      6.951887
  C      -9.684515      4.030465      6.611722
  O     -10.727401      3.371929      6.032995
  H      -1.251964      3.365409     -1.495686
  H      -0.036426      2.504849     -2.502790
  H       0.083941      2.541309     -0.703563
  H      -2.735352     -1.004061     -1.190392
  H      -4.833996     -2.164509      1.386487
  H      -4.147228     -2.128279      4.601423
  H      -2.800341     -1.927594      3.446389
  H      -3.233678      1.836947      2.819659
  H      -2.017929      3.313420      1.779410
  H      -8.298539      9.615295      5.498092
  H      -7.496317      9.982889      3.956864
  H      -9.276546     10.147094      4.096311
  H      -6.129404      8.497054      5.102425
  H      -4.172703      7.770272      5.910175
  H      -2.764695      4.908350      5.025533
  H      -3.354463      4.687293      6.664082
  H      -7.106047      3.748780      4.034812
  H      -9.494214      6.236092      3.225449
  H     -11.694773      5.562484      4.811217
  H     -12.536196      5.397122      6.396929
  H     -12.504718      6.964449      5.553592
  H      -8.443177      7.013664      7.696936
  H      -5.678863      4.968766      8.589865
  H      -6.763616      1.350473      6.414061
  H      -6.767868      0.871397      8.109514
  H      -8.680325      2.163349      6.722771
  H     -11.442219      3.991943      5.801864
  N      -4.961789      0.513413      4.021873
  N      -6.058563      1.099080      3.352740
  H      -6.301876     -0.783245      2.609869
  H      -6.601571      1.648114      4.016651
  H      -5.736390      1.732977      2.606684
97
Coordinates from ORCA-job orca E -6716.369758001942
  N      -2.898414     -0.483269      4.967729
  Mo     -3.811543      1.199601      5.597032
  N      -4.853131      0.943087      7.237594
  C      -4.231484      0.559812      8.505113
  C      -2.900606     -0.093731      8.211515
  N      -2.204145      0.689753      7.154574
  C      -1.123652     -0.112985      6.527470
  C      -1.769897     -1.124711      5.622102
  C      -1.639702      1.966992      7.678790
  C      -1.458979      2.884368      6.487201
  N      -2.726364      2.863673      5.747224
  H      -1.046483     -1.489690      4.872443
  H      -2.112604     -2.018197      6.181091
  H      -0.499130      0.567807      5.937242
  H      -0.495516     -0.574888      7.306066
  H      -1.218801      3.903003      6.827189
  H      -0.627535      2.561899      5.840705
  H      -2.371303      2.409457      8.367380
  H      -0.705232      1.767772      8.230210
  H      -4.882316     -0.150886      9.043962
  H      -4.115915      1.445505      9.151977
  H      -3.061211     -1.104715      7.816663
  H      -2.267435     -0.165337      9.110620
  C      -0.707135      2.636881     -1.503413
  C      -1.459679      1.331456     -1.462256
  O      -1.423103      0.566245     -2.422143
  C      -2.254359      0.945640     -0.242085
  C      -2.850676     -0.323960     -0.267068
  C      -3.605123     -0.827730      0.789419
  O      -4.115386     -2.086793      0.671352
  C      -3.784238     -0.034117      1.947049
  C      -4.497782     -0.594913      3.190355
  O      -5.579168     -1.457792      2.804533
  C      -3.551002     -1.402159      4.055765
  C      -3.210203      1.238553      1.969983
  C      -2.453060      1.741254      0.907620
  O      -1.911198      3.000977      0.985955
  C      -8.384271      9.533297      4.307667
  C      -8.582097      8.103972      3.900930
  O      -9.634473      7.759094      3.324650
  C      -7.554343      7.090640      4.207068
  C      -6.329734      7.430079      4.804269
  C      -5.372548      6.469178      5.108441
  O      -4.182875      6.794448      5.688282
  C      -5.640189      5.096025      4.832976
  C      -4.727238      4.030224      5.185121
  O      -5.106346      2.815081      5.081907
  C      -3.334922      4.181593      5.667817
  C      -6.869527      4.757133      4.235549
  C      -7.817987      5.719250      3.904538
  O      -8.966746      5.331215      3.328447
  C     -11.877779      6.086625      5.758924
  C     -10.589307      6.482239      6.439705
  O     -10.357047      7.667490      6.655171
  C      -9.569831      5.443662      6.835742
  C      -8.429152      5.949307      7.469281
  C      -7.356969      5.143026      7.839816
  O      -6.286017      5.717631      8.421269
  C      -7.413442      3.744657      7.552535
  C      -6.237176      2.920006      7.815180
  O      -5.218941      3.407487      8.352449
  C      -6.205829      1.448238      7.386401
  C      -8.570112      3.230284      6.941635
  C      -9.644889      4.042830      6.587358
  O     -10.687187      3.390373      6.000850
  H      -1.403259      3.484877     -1.427173
  H      -0.149765      2.691794     -2.444772
  H      -0.024402      2.723646     -0.646333
  H      -2.705180     -0.934865     -1.159010
  H      -4.795002     -2.179870      1.383827
  H      -4.144517     -2.155964      4.607291
  H      -2.808360     -1.938108      3.442393
  H      -3.337098      1.861751      2.861756
  H      -2.162647      3.383005      1.845916
  H      -8.297366      9.604047      5.402881
  H      -7.462326      9.947420      3.873192
  H      -9.244141     10.123601      3.975482
  H      -6.118698      8.473667      5.045362
  H      -4.171616      7.750620      5.880612
  H      -2.763990      4.878210      5.024537
  H      -3.356663      4.668271      6.663344
  H      -7.096385      3.715710      4.022019
  H      -9.472751      6.200776      3.164108
  H     -11.673951      5.582920      4.798441
  H     -12.482427      5.423612      6.402029
  H     -12.462716      6.989279      5.552485
  H      -8.381928      7.021814      7.658489
  H      -5.636960      4.961390      8.571626
  H      -6.761024      1.322192      6.449902
  H      -6.754950      0.864304      8.150849
  H      -8.660463      2.167085      6.719927
  H     -11.390276      4.016529      5.750988
  N      -4.996435      0.470787      4.062249
  N      -6.103766      1.051523      3.407914
  H      -6.319481     -0.830047      2.620737
  H      -6.655061      1.576114      4.084607
  H      -5.797924      1.706910      2.673613
97
Coordinates from ORCA-job orca E -6716.369850432901
  N      -2.892588     -0.497094      4.988827
  Mo     -3.808439      1.173901      5.643387
  N      -4.831981      0.913542      7.292201
  C      -4.197583      0.533190      8.553889
  C      -2.873264     -0.126548      8.244129
  N      -2.184132      0.658752      7.183726
  C      -1.110264     -0.142526      6.544447
  C      -1.765355     -1.146896      5.637401
  C      -1.613059      1.933304      7.707411
  C      -1.444268      2.856302      6.518967
  N      -2.716689      2.835691      5.788543
  H      -1.047215     -1.514673      4.884107
  H      -2.112385     -2.039631      6.195121
  H      -0.487867      0.540057      5.954024
  H      -0.478288     -0.611188      7.315864
  H      -1.204396      3.874120      6.861709
  H      -0.616748      2.539269      5.864518
  H      -2.335437      2.373276      8.407192
  H      -0.672556      1.730360      8.247051
  H      -4.844717     -0.172157      9.103882
  H      -4.069792      1.421236      9.195020
  H      -3.044250     -1.134383      7.845100
  H      -2.231700     -0.206814      9.136564
  C      -0.937425      2.840620     -1.470037
  C      -1.597446      1.486546     -1.417407
  O      -1.508610      0.717988     -2.371176
  C      -2.369718      1.059836     -0.196637
  C      -2.907526     -0.235873     -0.225462
  C      -3.636677     -0.778140      0.829572
  O      -4.095925     -2.056438      0.704255
  C      -3.844528     -0.001280      1.992837
  C      -4.523676     -0.602846      3.237752
  O      -5.596124     -1.479224      2.851525
  C      -3.548215     -1.409475      4.071650
  C      -3.330474      1.296358      2.019186
  C      -2.601503      1.839974      0.957222
  O      -2.116043      3.122549      1.043186
  C      -8.274348      9.544582      4.178627
  C      -8.491341      8.109275      3.804353
  O      -9.536097      7.769341      3.212184
  C      -7.482284      7.087200      4.144590
  C      -6.260534      7.421385      4.750001
  C      -5.320731      6.453175      5.084371
  O      -4.133465      6.772463      5.672299
  C      -5.604680      5.079304      4.831454
  C      -4.706339      4.009413      5.209211
  O      -5.096114      2.796371      5.126300
  C      -3.315359      4.156095      5.694144
  C      -6.830893      4.745430      4.224698
  C      -7.762232      5.714364      3.865361
  O      -8.911001      5.332655      3.284978
  C     -11.828851      6.033493      5.642762
  C     -10.537419      6.436792      6.313685
  O     -10.284262      7.626523      6.474418
  C      -9.534293      5.400830      6.755591
  C      -8.407937      5.913478      7.408897
  C      -7.348549      5.110067      7.820618
  O      -6.289965      5.690218      8.418855
  C      -7.401165      3.708108      7.553323
  C      -6.230535      2.888021      7.853279
  O      -5.227024      3.383276      8.410636
  C      -6.188045      1.410970      7.444764
  C      -8.544708      3.186678      6.923852
  C      -9.608701      3.995582      6.530759
  O     -10.637396      3.334347      5.930041
  H      -1.686897      3.639879     -1.376459
  H      -0.402076      2.933990     -2.421087
  H      -0.245346      2.970455     -0.625716
  H      -2.737450     -0.835010     -1.121199
  H      -4.780615     -2.179693      1.412200
  H      -4.121752     -2.180132      4.620793
  H      -2.808143     -1.923177      3.436532
  H      -3.485077      1.910419      2.913312
  H      -2.381819      3.485361      1.907302
  H      -8.221306      9.639502      5.274346
  H      -7.330504      9.929026      3.764608
  H      -9.110932     10.143803      3.805328
  H      -6.038013      8.466453      4.973828
  H      -4.109848      7.732111      5.845223
  H      -2.737574      4.843191      5.046473
  H      -3.338071      4.652966      6.684854
  H      -7.066726      3.703122      4.026188
  H      -9.399605      6.207381      3.095223
  H     -11.623686      5.523173      4.685453
  H     -12.431487      5.374236      6.290735
  H     -12.414025      6.933612      5.425929
  H      -8.360578      6.989151      7.579635
  H      -5.646454      4.935232      8.595269
  H      -6.747891      1.265506      6.513958
  H      -6.726527      0.833003      8.221235
  H      -8.633477      2.120348      6.717353
  H     -11.332157      3.956813      5.649784
  N      -5.026350      0.436245      4.130722
  N      -6.141575      1.018696      3.494561
  H      -6.341580     -0.856059      2.667720
  H      -6.695399      1.519292      4.187345
  H      -5.847948      1.695927      2.775178
97
Coordinates from ORCA-job orca E -6716.369929274825
  N      -2.896136     -0.496141      4.986067
  Mo     -3.810839      1.175299      5.641009
  N      -4.836459      0.916269      7.289288
  C      -4.202944      0.533108      8.550692
  C      -2.877876     -0.125839      8.240845
  N      -2.188527      0.659800      7.180503
  C      -1.114382     -0.142032      6.542193
  C      -1.769137     -1.145934      5.634634
  C      -1.617674      1.933782      7.705753
  C      -1.449232      2.858944      6.519051
  N      -2.721177      2.838107      5.787852
  H      -1.049803     -1.511392      4.881176
  H      -2.114994     -2.039957      6.190766
  H      -0.490721      0.540400      5.952850
  H      -0.483787     -0.611454      7.314265
  H      -1.211185      3.876313      6.864484
  H      -0.620765      2.544657      5.864434
  H      -2.340527      2.372504      8.405803
  H      -0.677397      1.730265      8.245548
  H      -4.850172     -0.173869      9.098553
  H      -4.076147      1.419778      9.193958
  H      -3.048190     -1.133763      7.841853
  H      -2.236188     -0.205733      9.133191
  C      -0.892886      2.815015     -1.472355
  C      -1.579800      1.474134     -1.427644
  O      -1.509752      0.711142     -2.387461
  C      -2.350199      1.051450     -0.204631
  C      -2.913722     -0.233195     -0.240456
  C      -3.646060     -0.769158      0.815164
  O      -4.130250     -2.037566      0.684427
  C      -3.829927      0.001643      1.986524
  C      -4.517323     -0.597252      3.227481
  O      -5.592866     -1.466422      2.837677
  C      -3.548447     -1.406793      4.065148
  C      -3.287345      1.287182      2.021493
  C      -2.556207      1.825498      0.958080
  O      -2.043382      3.096735      1.050648
  C      -8.308302      9.527448      4.185405
  C      -8.513885      8.092721      3.802537
  O      -9.553224      7.749256      3.202977
  C      -7.499994      7.075287      4.142415
  C      -6.282430      7.414000      4.753886
  C      -5.338522      6.449853      5.088682
  O      -4.156609      6.773461      5.685016
  C      -5.613650      5.075433      4.829192
  C      -4.712962      4.008288      5.208357
  O      -5.100758      2.794646      5.124510
  C      -3.322667      4.157469      5.694694
  C      -6.835597      4.737114      4.216166
  C      -7.771142      5.701936      3.857253
  O      -8.916628      5.315520      3.273345
  C     -11.835853      6.051609      5.677199
  C     -10.530683      6.453386      6.322006
  O     -10.269938      7.642857      6.472259
  C      -9.529759      5.415548      6.763690
  C      -8.393268      5.927293      7.399778
  C      -7.334916      5.120813      7.808041
  O      -6.265803      5.699424      8.388778
  C      -7.399238      3.716919      7.554821
  C      -6.229709      2.893741      7.850348
  O      -5.220206      3.389390      8.396240
  C      -6.191657      1.416040      7.443120
  C      -8.552570      3.196747      6.942361
  C      -9.615869      4.008747      6.553715
  O     -10.656273      3.348906      5.971883
  H      -1.625977      3.628238     -1.369275
  H      -0.360016      2.905217     -2.425103
  H      -0.194648      2.924571     -0.630233
  H      -2.761822     -0.827983     -1.142356
  H      -4.806440     -2.153934      1.400511
  H      -4.126350     -2.176924      4.610302
  H      -2.806263     -1.921009      3.432891
  H      -3.420286      1.895484      2.922724
  H      -2.293583      3.457926      1.920099
  H      -8.260112      9.617079      5.281697
  H      -7.365390      9.920317      3.777143
  H      -9.147388     10.122938      3.811805
  H      -6.067075      8.459402      4.983075
  H      -4.139456      7.732578      5.861635
  H      -2.746159      4.846988      5.048458
  H      -3.347556      4.653161      6.686019
  H      -7.065903      3.693878      4.014943
  H      -9.411448      6.187570      3.088755
  H     -11.650550      5.535274      4.719044
  H     -12.429153      5.398302      6.339529
  H     -12.420894      6.953037      5.465436
  H      -8.336856      7.004257      7.559021
  H      -5.626573      4.941602      8.568217
  H      -6.753040      1.271165      6.513209
  H      -6.729668      0.839893      8.221248
  H      -8.650136      2.129145      6.746710
  H     -11.349853      3.973663      5.693668
  N      -5.023105      0.441155      4.122428
  N      -6.138777      1.024441      3.486412
  H      -6.326907     -0.835036      2.651649
  H      -6.701206      1.515750      4.179361
  H      -5.844889      1.708422      2.773666
97
Coordinates from ORCA-job orca E -6716.369982171642
  N      -2.902816     -0.495533      4.984416
  Mo     -3.811195      1.177465      5.643690
  N      -4.835416      0.921680      7.294367
  C      -4.202615      0.529735      8.553322
  C      -2.878774     -0.130393      8.239527
  N      -2.190174      0.655517      7.178902
  C      -1.117560     -0.146230      6.538132
  C      -1.774807     -1.147398      5.629224
  C      -1.617999      1.928535      7.705486
  C      -1.448244      2.856877      6.520893
  N      -2.719026      2.838370      5.787944
  H      -1.055838     -1.509125      4.873447
  H      -2.118605     -2.043732      6.182610
  H      -0.493741      0.537018      5.949826
  H      -0.486745     -0.618307      7.308426
  H      -1.210723      3.873051      6.870363
  H      -0.618667      2.544963      5.866413
  H      -2.340988      2.366635      8.405686
  H      -0.678305      1.723465      8.245710
  H      -4.850695     -0.179920      9.096764
  H      -4.074602      1.412086      9.202441
  H      -3.051093     -1.137586      7.839804
  H      -2.235280     -0.212181      9.130404
  C      -0.891700      2.823977     -1.472418
  C      -1.571137      1.479437     -1.424663
  O      -1.494712      0.713537     -2.381697
  C      -2.342301      1.057312     -0.202267
  C      -2.912130     -0.224647     -0.241080
  C      -3.647373     -0.758462      0.813029
  O      -4.139013     -2.024060      0.679834
  C      -3.827199      0.010254      1.986356
  C      -4.520267     -0.589740      3.222438
  O      -5.592203     -1.458365      2.825385
  C      -3.555355     -1.402147      4.060550
  C      -3.277052      1.292026      2.025033
  C      -2.544140      1.829566      0.962314
  O      -2.025315      3.097951      1.057322
  C      -8.300976      9.525098      4.162928
  C      -8.506425      8.089997      3.781480
  O      -9.551981      7.743240      3.195036
  C      -7.493711      7.072429      4.124890
  C      -6.273293      7.412618      4.729503
  C      -5.330739      6.448647      5.068399
  O      -4.146544      6.773630      5.659179
  C      -5.609892      5.073282      4.819269
  C      -4.711440      4.006612      5.205078
  O      -5.102673      2.793514      5.128582
  C      -3.320257      4.157116      5.689997
  C      -6.834779      4.733169      4.213189
  C      -7.769760      5.697633      3.851663
  O      -8.919410      5.309849      3.276596
  C     -11.841739      6.041844      5.691244
  C     -10.532595      6.448921      6.324145
  O     -10.269611      7.639494      6.461641
  C      -9.531355      5.414261      6.770621
  C      -8.400282      5.927508      7.415093
  C      -7.342282      5.122724      7.828047
  O      -6.281062      5.703429      8.420818
  C      -7.400540      3.719085      7.568603
  C      -6.230715      2.895814      7.864764
  O      -5.223417      3.388192      8.417542
  C      -6.190870      1.420209      7.450508
  C      -8.549154      3.198103      6.948062
  C      -9.612656      4.008238      6.556611
  O     -10.649182      3.348153      5.968011
  H      -1.628385      3.633673     -1.367251
  H      -0.362098      2.916179     -2.426777
  H      -0.191118      2.937401     -0.632784
  H      -2.763193     -0.817997     -1.144393
  H      -4.813184     -2.137611      1.393796
  H      -4.136706     -2.172145      4.602328
  H      -2.813508     -1.917010      3.428513
  H      -3.404266      1.897833      2.928557
  H      -2.275642      3.460028      1.926402
  H      -8.246710      9.614837      5.258794
  H      -7.360921      9.919038      3.749307
  H      -9.143020     10.119226      3.793983
  H      -6.054850      8.459114      4.950407
  H      -4.126985      7.733835      5.829470
  H      -2.744604      4.845127      5.041342
  H      -3.345186      4.656900      6.679377
  H      -7.068454      3.688488      4.022359
  H      -9.411830      6.181694      3.085989
  H     -11.661697      5.536914      4.725847
  H     -12.421995      5.376197      6.352482
  H     -12.435991      6.940180      5.492461
  H      -8.348230      7.003969      7.578561
  H      -5.643082      4.946556      8.610044
  H      -6.752618      1.278540      6.520339
  H      -6.727425      0.840570      8.227016
  H      -8.642422      2.130964      6.747496
  H     -11.340969      3.972887      5.685144
  N      -5.028053      0.440023      4.128285
  N      -6.154725      1.018439      3.505015
  H      -6.340401     -0.832145      2.659319
  H      -6.720559      1.498917      4.203166
  H      -5.872047      1.710887      2.796201
97
Coordinates from ORCA-job orca E -6716.370049583762
  N      -2.884972     -0.489164      4.993493
  Mo     -3.805761      1.173071      5.660990
  N      -4.839016      0.905485      7.303265
  C      -4.212885      0.506644      8.563459
  C      -2.884997     -0.147082      8.253092
  N      -2.192560      0.648856      7.202261
  C      -1.112022     -0.144368      6.563360
  C      -1.757859     -1.140713      5.640235
  C      -1.629202      1.920895      7.740406
  C      -1.455165      2.857008      6.562798
  N      -2.719930      2.837110      5.819639
  H      -1.031676     -1.491779      4.886334
  H      -2.100856     -2.043780      6.183139
  H      -0.484789      0.545845      5.986908
  H      -0.486784     -0.621345      7.335195
  H      -1.226017      3.872094      6.921093
  H      -0.618620      2.553782      5.912992
  H      -2.358420      2.351918      8.438524
  H      -0.692212      1.716288      8.285460
  H      -4.862024     -0.208297      9.098554
  H      -4.091346      1.385326      9.218874
  H      -3.051617     -1.151753      7.844438
  H      -2.246685     -0.233497      9.147235
  C      -0.967703      2.854210     -1.513379
  C      -1.615468      1.494933     -1.446238
  O      -1.526333      0.720166     -2.395005
  C      -2.374286      1.070507     -0.216883
  C      -2.921272     -0.221869     -0.242192
  C      -3.643330     -0.758809      0.819260
  O      -4.114481     -2.033744      0.699796
  C      -3.831786      0.017258      1.986450
  C      -4.506018     -0.585257      3.230298
  O      -5.578618     -1.458700      2.845741
  C      -3.528124     -1.392514      4.059090
  C      -3.305159      1.308963      2.011860
  C      -2.586415      1.850059      0.941124
  O      -2.090942      3.128576      1.022118
  C      -8.290841      9.518914      4.140500
  C      -8.494952      8.082886      3.761762
  O      -9.533712      7.736791      3.162937
  C      -7.486297      7.065298      4.117276
  C      -6.272812      7.406647      4.735087
  C      -5.332989      6.443752      5.084349
  O      -4.155487      6.770166      5.687726
  C      -5.607879      5.068048      4.832748
  C      -4.711130      4.002704      5.226057
  O      -5.100669      2.789183      5.147980
  C      -3.323346      4.154733      5.719967
  C      -6.826629      4.726438      4.214900
  C      -7.758286      5.689848      3.842187
  O      -8.900476      5.300536      3.253435
  C     -11.813314      6.057595      5.668891
  C     -10.497720      6.458008      6.292776
  O     -10.222230      7.647199      6.417172
  C      -9.507170      5.417973      6.750002
  C      -8.377076      5.924640      7.401292
  C      -7.328581      5.112585      7.824536
  O      -6.267272      5.686097      8.424091
  C      -7.394983      3.709179      7.566964
  C      -6.232982      2.879088      7.874025
  O      -5.229829      3.364957      8.439777
  C      -6.194916      1.405003      7.454205
  C      -8.542274      3.195154      6.938238
  C      -9.597251      4.012145      6.538311
  O     -10.634007      3.359124      5.942153
  H      -1.722609      3.647748     -1.413958
  H      -0.445568      2.947081     -2.471811
  H      -0.265435      2.994251     -0.679279
  H      -2.765153     -0.820287     -1.140927
  H      -4.793946     -2.148679      1.409773
  H      -4.099669     -2.174559      4.593789
  H      -2.780853     -1.891946      3.420921
  H      -3.439594      1.920491      2.910525
  H      -2.346021      3.495179      1.887930
  H      -8.248646      9.611763      5.236657
  H      -7.345329      9.909760      3.736499
  H      -9.127491     10.113486      3.760165
  H      -6.057706      8.453517      4.957647
  H      -4.137897      7.730813      5.855740
  H      -2.744546      4.845548      5.077256
  H      -3.356525      4.652237      6.710398
  H      -7.057681      3.681442      4.022933
  H      -9.390223      6.172358      3.054113
  H     -11.641843      5.545295      4.705830
  H     -12.396196      5.400778      6.336476
  H     -12.400755      6.959634      5.466461
  H      -8.317729      7.001079      7.562328
  H      -5.636877      4.924768      8.620059
  H      -6.751189      1.268520      6.519993
  H      -6.735981      0.823088      8.225770
  H      -8.641601      2.128331      6.738702
  H     -11.319802      3.988575      5.655314
  N      -5.009155      0.442675      4.132823
  N      -6.135870      1.016051      3.505823
  H      -6.329108     -0.840205      2.686574
  H      -6.699077      1.503848      4.201014
  H      -5.851485      1.702290      2.791556
97
Coordinates from ORCA-job orca E -6716.370008003396
  N      -2.873774     -0.508012      5.010299
  Mo     -3.806686      1.140227      5.697109
  N      -4.833609      0.872442      7.341880
  C      -4.204323      0.469678      8.598875
  C      -2.879395     -0.185997      8.280552
  N      -2.189526      0.614021      7.231061
  C      -1.106275     -0.172856      6.589121
  C      -1.747409     -1.162426      5.656107
  C      -1.627860      1.885413      7.772477
  C      -1.456579      2.826523      6.598325
  N      -2.719941      2.804342      5.853508
  H      -1.018164     -1.505971      4.901852
  H      -2.090872     -2.070377      6.190574
  H      -0.478081      0.522924      6.020527
  H      -0.483058     -0.655216      7.359223
  H      -1.233162      3.840930      6.962352
  H      -0.617365      2.530727      5.948389
  H      -2.356219      2.312912      8.473605
  H      -0.689605      1.680559      8.315226
  H      -4.852957     -0.244879      9.134941
  H      -4.078127      1.346565      9.255835
  H      -3.050194     -1.188007      7.866755
  H      -2.237815     -0.278420      9.171750
  C      -1.178143      3.064459     -1.460772
  C      -1.730656      1.663740     -1.393816
  O      -1.584593      0.896272     -2.341561
  C      -2.467437      1.190278     -0.168986
  C      -2.953663     -0.126253     -0.209685
  C      -3.648037     -0.708991      0.845674
  O      -4.062325     -2.002616      0.712052
  C      -3.867564      0.042160      2.023659
  C      -4.507600     -0.609470      3.260699
  O      -5.562252     -1.502934      2.867077
  C      -3.500046     -1.408094      4.061167
  C      -3.401850      1.356083      2.065014
  C      -2.713510      1.944620      0.998977
  O      -2.277367      3.243330      1.096762
  C      -8.221402      9.490144      3.978936
  C      -8.438829      8.046213      3.640883
  O      -9.463434      7.697869      3.019855
  C      -7.446601      7.027675      4.039547
  C      -6.241561      7.373232      4.671061
  C      -5.314265      6.411270      5.055193
  O      -4.144053      6.742266      5.670047
  C      -5.593923      5.032829      4.825057
  C      -4.704957      3.969695      5.242589
  O      -5.098550      2.757101      5.178275
  C      -3.319235      4.122360      5.741271
  C      -6.806036      4.686694      4.196687
  C      -7.724847      5.648645      3.789780
  O      -8.859691      5.255514      3.189490
  C     -11.753283      6.079408      5.635489
  C     -10.413722      6.466678      6.214992
  O     -10.105140      7.652073      6.290644
  C      -9.443296      5.419126      6.696812
  C      -8.311555      5.919236      7.350247
  C      -7.280756      5.097909      7.798304
  O      -6.216711      5.663682      8.400271
  C      -7.365974      3.692179      7.562783
  C      -6.219771      2.851924      7.899720
  O      -5.218733      3.334819      8.471355
  C      -6.188810      1.373727      7.494929
  C      -8.513002      3.185377      6.927893
  C      -9.551733      4.011388      6.504581
  O     -10.589889      3.364161      5.904389
  H      -1.983192      3.804831     -1.346572
  H      -0.674925      3.197191     -2.424633
  H      -0.476070      3.246786     -0.634714
  H      -2.770669     -0.705369     -1.115930
  H      -4.745467     -2.153149      1.413817
  H      -4.045294     -2.217402      4.582667
  H      -2.744307     -1.871440      3.405928
  H      -3.559455      1.947955      2.973251
  H      -2.548503      3.586413      1.967278
  H      -8.210567      9.614898      5.072747
  H      -7.258093      9.853816      3.592122
  H      -9.036879     10.085331      3.555976
  H      -6.022219      8.423147      4.874404
  H      -4.121514      7.706306      5.816761
  H      -2.735652      4.807967      5.097435
  H      -3.357250      4.627299      6.728099
  H      -7.039425      3.639700      4.020611
  H      -9.337246      6.127380      2.960385
  H     -11.614327      5.562330      4.669333
  H     -12.324556      5.431342      6.320759
  H     -12.334446      6.987678      5.442872
  H      -8.236392      6.997140      7.494068
  H      -5.601343      4.895860      8.616294
  H      -6.749663      1.227610      6.565136
  H      -6.725553      0.800719      8.276042
  H      -8.626214      2.117201      6.743691
  H     -11.262593      3.998590      5.598606
  N      -5.032866      0.397086      4.187978
  N      -6.173315      0.960464      3.578551
  H      -6.326162     -0.890715      2.719504
  H      -6.745798      1.415849      4.287451
  H      -5.906260      1.672250      2.882618
97
Coordinates from ORCA-job orca E -6716.370124862212
  N      -2.879889     -0.500018      5.005102
  Mo     -3.805033      1.156341      5.681199
  N      -4.837172      0.895226      7.324960
  C      -4.210894      0.491622      8.583434
  C      -2.885135     -0.165072      8.269613
  N      -2.192326      0.630710      7.218922
  C      -1.110708     -0.161481      6.580883
  C      -1.753911     -1.153718      5.651974
  C      -1.628342      1.902266      7.757777
  C      -1.453038      2.839285      6.581297
  N      -2.715850      2.818448      5.835210
  H      -1.025429     -1.500010      4.898214
  H      -2.097688     -2.059824      6.189253
  H      -0.480607      0.530426      6.009721
  H      -0.488967     -0.641868      7.353383
  H      -1.227107      3.854119      6.942505
  H      -0.613993      2.539050      5.933316
  H      -2.357127      2.333704      8.456103
  H      -0.691532      1.696730      8.302772
  H      -4.861074     -0.223379      9.117140
  H      -4.086773      1.368016      9.241453
  H      -3.055006     -1.168534      7.859009
  H      -2.245402     -0.254608      9.162423
  C      -1.068891      2.961927     -1.488583
  C      -1.679757      1.585439     -1.425194
  O      -1.572916      0.817890     -2.378129
  C      -2.422338      1.134676     -0.195430
  C      -2.954653     -0.163832     -0.234881
  C      -3.660254     -0.724222      0.825224
  O      -4.118230     -2.002924      0.693415
  C      -3.845764      0.032523      2.005824
  C      -4.503206     -0.596043      3.245898
  O      -5.572538     -1.473297      2.859111
  C      -3.511006     -1.401320      4.060515
  C      -3.331977      1.328618      2.046774
  C      -2.631181      1.894171      0.976342
  O      -2.147598      3.175970      1.072442
  C      -8.238605      9.511094      4.048610
  C      -8.455736      8.069882      3.698591
  O      -9.493075      7.722245      3.098562
  C      -7.454396      7.050903      4.071247
  C      -6.238686      7.393341      4.683708
  C      -5.306233      6.429174      5.049118
  O      -4.127108      6.756539      5.648680
  C      -5.590665      5.051745      4.818355
  C      -4.700310      3.986448      5.226658
  O      -5.095252      2.774137      5.160905
  C      -3.313348      4.137242      5.722422
  C      -6.811865      4.709198      4.205870
  C      -7.736841      5.673345      3.818879
  O      -8.883525      5.283406      3.239232
  C     -11.809372      6.048199      5.667460
  C     -10.481555      6.448458      6.264846
  O     -10.191423      7.637251      6.356921
  C      -9.493813      5.409432      6.729717
  C      -8.365465      5.918123      7.382408
  C      -7.320564      5.106445      7.815426
  O      -6.260554      5.681362      8.415792
  C      -7.388326      3.701820      7.565979
  C      -6.230654      2.870864      7.887542
  O      -5.233088      3.356119      8.463324
  C      -6.193291      1.394285      7.476614
  C      -8.532526      3.186235      6.933078
  C      -9.584108      4.002538      6.523198
  O     -10.616778      3.347849      5.921745
  H      -1.842320      3.734541     -1.369288
  H      -0.564273      3.077485     -2.453927
  H      -0.357081      3.112331     -0.664456
  H      -2.799224     -0.747224     -1.143507
  H      -4.794327     -2.132879      1.406241
  H      -4.069088     -2.200122      4.584772
  H      -2.756857     -1.879245      3.414117
  H      -3.460674      1.922998      2.957790
  H      -2.398345      3.527382      1.945689
  H      -8.202154      9.624244      5.143086
  H      -7.286795      9.884315      3.642798
  H      -9.067041     10.106294      3.651673
  H      -6.016102      8.442103      4.889369
  H      -4.101508      7.719948      5.798932
  H      -2.729999      4.821146      5.076599
  H      -3.348392      4.643083      6.708775
  H      -7.050324      3.663111      4.031182
  H      -9.367259      6.155804      3.027484
  H     -11.654528      5.543506      4.697205
  H     -12.377466      5.384766      6.340627
  H     -12.402072      6.950049      5.479911
  H      -8.304161      6.995415      7.536920
  H      -5.632891      4.920114      8.619887
  H      -6.751842      1.251231      6.544989
  H      -6.730911      0.816573      8.253654
  H      -8.632174      2.118550      6.738504
  H     -11.300344      3.976304      5.627906
  N      -5.015561      0.421835      4.158375
  N      -6.152473      0.987686      3.543583
  H      -6.319910     -0.853375      2.705081
  H      -6.724760      1.449549      4.248611
  H      -5.880687      1.693740      2.843762
97
Coordinates from ORCA-job orca E -6716.370132950742
  N      -2.877609     -0.492689      5.004918
  Mo     -3.803447      1.162230      5.682874
  N      -4.838703      0.899342      7.325306
  C      -4.215242      0.490940      8.583623
  C      -2.889527     -0.166631      8.270949
  N      -2.194029      0.630738      7.223678
  C      -1.111604     -0.160099      6.585648
  C      -1.753767     -1.149287      5.652937
  C      -1.631663      1.901500      7.766530
  C      -1.453762      2.841988      6.592905
  N      -2.714469      2.823888      5.843352
  H      -1.023650     -1.494923      4.900346
  H      -2.099959     -2.056164      6.187332
  H      -0.480431      0.533237      6.017362
  H      -0.491014     -0.642920      7.357605
  H      -1.228328      3.855662      6.957794
  H      -0.612965      2.543426      5.946320
  H      -2.362385      2.331124      8.463913
  H      -0.696085      1.695287      8.313425
  H      -4.867375     -0.225321      9.113361
  H      -4.091723      1.364626      9.245388
  H      -3.059265     -1.169219      7.858103
  H      -2.251840     -0.258308      9.165042
  C      -1.071927      2.938030     -1.523043
  C      -1.667488      1.555777     -1.442070
  O      -1.550371      0.776645     -2.384319
  C      -2.411647      1.115265     -0.209556
  C      -2.944821     -0.183068     -0.239132
  C      -3.653437     -0.733311      0.824258
  O      -4.113190     -2.012275      0.701575
  C      -3.840342      0.032912      1.998444
  C      -4.500555     -0.585395      3.241642
  O      -5.567761     -1.463924      2.857379
  C      -3.509406     -1.390360      4.057850
  C      -3.324924      1.328829      2.029396
  C      -2.621886      1.884589      0.955467
  O      -2.137199      3.166657      1.041438
  C      -8.264553      9.505983      4.097963
  C      -8.462718      8.070228      3.715544
  O      -9.499264      7.720667      3.115540
  C      -7.455729      7.053662      4.080069
  C      -6.245293      7.396677      4.702353
  C      -5.309730      6.433852      5.063479
  O      -4.136857      6.761233      5.675071
  C      -5.586300      5.057369      4.818507
  C      -4.696448      3.991799      5.227463
  O      -5.091005      2.779863      5.157071
  C      -3.311978      4.142390      5.731103
  C      -6.800994      4.714326      4.193902
  C      -7.728599      5.677498      3.810695
  O      -8.870330      5.287442      3.221202
  C     -11.809408      6.051382      5.665661
  C     -10.474206      6.453779      6.244517
  O     -10.177770      7.642302      6.318197
  C      -9.488064      5.416213      6.715238
  C      -8.361389      5.925417      7.370508
  C      -7.319310      5.113385      7.810012
  O      -6.262077      5.688290      8.415364
  C      -7.387652      3.708206      7.563217
  C      -6.231270      2.876378      7.887713
  O      -5.232082      3.362164      8.460133
  C      -6.194427      1.399632      7.477011
  C      -8.530597      3.192550      6.928126
  C      -9.579532      4.009153      6.512379
  O     -10.610261      3.355028      5.907048
  H      -1.852565      3.704017     -1.407740
  H      -0.572994      3.048689     -2.491899
  H      -0.357285      3.104254     -0.704333
  H      -2.788738     -0.774061     -1.142710
  H      -4.790723     -2.134730      1.411794
  H      -4.068767     -2.188970      4.581053
  H      -2.755917     -1.870031      3.411867
  H      -3.454861      1.930644      2.934981
  H      -2.391105      3.526814      1.910229
  H      -8.232122      9.595320      5.194828
  H      -7.316602      9.899786      3.702912
  H      -9.099494     10.099393      3.712123
  H      -6.030169      8.444397      4.920812
  H      -4.117338      7.723205      5.835179
  H      -2.726073      4.828801      5.090273
  H      -3.352727      4.645766      6.718618
  H      -7.031955      3.668315      4.007572
  H      -9.358057      6.159032      3.016814
  H     -11.665462      5.555825      4.688758
  H     -12.364046      5.379063      6.340925
  H     -12.408822      6.951654      5.492299
  H      -8.299360      7.002983      7.522788
  H      -5.639023      4.925995      8.629904
  H      -6.753489      1.256304      6.545855
  H      -6.732051      0.822615      8.254559
  H      -8.630417      2.124717      6.734635
  H     -11.288674      3.984717      5.603787
  N      -5.008474      0.424668      4.157904
  N      -6.152366      0.985453      3.550357
  H      -6.327313     -0.850740      2.714686
  H      -6.725775      1.442844      4.258049
  H      -5.887614      1.693538      2.850221
97
Coordinates from ORCA-job orca E -6716.370232616800
  N      -2.869127     -0.499231      5.013370
  Mo     -3.800930      1.151936      5.693275
  N      -4.841245      0.893938      7.333245
  C      -4.222960      0.481493      8.592705
  C      -2.897637     -0.178282      8.283172
  N      -2.197815      0.618520      7.238452
  C      -1.112064     -0.171928      6.605809
  C      -1.748841     -1.157818      5.666226
  C      -1.637420      1.889593      7.783023
  C      -1.453085      2.829697      6.609739
  N      -2.709819      2.811977      5.853635
  H      -1.014191     -1.500454      4.916752
  H      -2.098330     -2.066660      6.195106
  H      -0.476188      0.522138      6.043773
  H      -0.497343     -0.657132      7.380940
  H      -1.229495      3.843202      6.976319
  H      -0.608795      2.531303      5.967644
  H      -2.371213      2.320222      8.476524
  H      -0.704554      1.683393      8.334542
  H      -4.878335     -0.234919      9.118262
  H      -4.100276      1.353085      9.257457
  H      -3.067856     -1.180256      7.868891
  H      -2.262527     -0.271604      9.178948
  C      -1.144403      3.005958     -1.517983
  C      -1.703347      1.608658     -1.433949
  O      -1.567966      0.831926     -2.375784
  C      -2.436217      1.151174     -0.200977
  C      -2.950947     -0.154641     -0.235371
  C      -3.647794     -0.719951      0.827730
  O      -4.090911     -2.004507      0.700933
  C      -3.841111      0.037942      2.006450
  C      -4.489839     -0.595478      3.248055
  O      -5.549581     -1.482844      2.861843
  C      -3.488120     -1.395174      4.056283
  C      -3.343737      1.340564      2.042660
  C      -2.652908      1.911559      0.968613
  O      -2.185334      3.199545      1.059312
  C      -8.217333      9.506661      4.031772
  C      -8.433797      8.065847      3.679508
  O      -9.473576      7.717265      3.084668
  C      -7.433566      7.046329      4.055088
  C      -6.219121      7.389083      4.669519
  C      -5.288658      6.424810      5.039752
  O      -4.111491      6.752285      5.642978
  C      -5.573645      5.047402      4.810485
  C      -4.687394      3.981482      5.226612
  O      -5.084168      2.770241      5.158997
  C      -3.304030      4.131174      5.733893
  C      -6.792809      4.704320      4.194685
  C      -7.716450      5.668508      3.804206
  O      -8.862218      5.278254      3.222829
  C     -11.821680      6.046201      5.689198
  C     -10.477023      6.450285      6.244388
  O     -10.183773      7.639423      6.320505
  C      -9.485641      5.414385      6.706831
  C      -8.360312      5.923694      7.364361
  C      -7.317856      5.111647      7.803290
  O      -6.261710      5.685990      8.411175
  C      -7.385337      3.706800      7.555010
  C      -6.232210      2.873751      7.887765
  O      -5.236240      3.358264      8.466596
  C      -6.196605      1.395891      7.481107
  C      -8.525202      3.191646      6.914032
  C      -9.573391      4.008247      6.496815
  O     -10.600508      3.355323      5.884039
  H      -1.943162      3.751623     -1.393823
  H      -0.657693      3.130772     -2.491336
  H      -0.426096      3.189359     -0.706179
  H      -2.789647     -0.738670     -1.142529
  H      -4.767272     -2.137623      1.410390
  H      -4.036463     -2.207222      4.570537
  H      -2.727435     -1.857674      3.406199
  H      -3.477532      1.934825      2.952684
  H      -2.441914      3.552751      1.930143
  H      -8.178495      9.617195      5.126410
  H      -7.266918      9.881605      3.624471
  H      -9.047341     10.101778      3.638009
  H      -5.996375      8.438066      4.873835
  H      -4.084883      7.716130      5.790246
  H      -2.714385      4.814312      5.093034
  H      -3.347763      4.638366      6.719428
  H      -7.030137      3.657574      4.020881
  H      -9.344855      6.150426      3.008230
  H     -11.694244      5.571654      4.699453
  H     -12.355381      5.355215      6.362117
  H     -12.432431      6.944047      5.545064
  H      -8.299971      7.000843      7.520239
  H      -5.638187      4.923905      8.624615
  H      -6.754207      1.250537      6.549422
  H      -6.736023      0.821606      8.259362
  H      -8.623365      2.124196      6.717864
  H     -11.277889      3.985497      5.579581
  N      -5.007480      0.408651      4.172618
  N      -6.158863      0.961482      3.572217
  H      -6.317213     -0.871781      2.727566
  H      -6.737477      1.404720      4.284640
  H      -5.902915      1.679633      2.879107
97
Coordinates from ORCA-job orca E -6716.370265356501
  N      -2.869204     -0.514303      5.018956
  Mo     -3.806368      1.135225      5.696913
  N      -4.843967      0.883857      7.339694
  C      -4.223238      0.476590      8.599638
  C      -2.898345     -0.184207      8.290569
  N      -2.200014      0.609685      7.242734
  C      -1.113624     -0.181438      6.612012
  C      -1.748537     -1.170142      5.674077
  C      -1.640178      1.883032      7.782433
  C      -1.457105      2.817869      6.605337
  N      -2.714589      2.796216      5.850658
  H      -1.013358     -1.513723      4.925711
  H      -2.097970     -2.078184      6.204440
  H      -0.478545      0.511858      6.048161
  H      -0.498244     -0.663641      7.388441
  H      -1.233376      3.833088      6.966954
  H      -0.613354      2.516732      5.963841
  H      -2.373621      2.316150      8.474726
  H      -0.706725      1.679380      8.333905
  H      -4.877929     -0.237542      9.129130
  H      -4.099270      1.350737      9.260834
  H      -3.069077     -1.187360      7.879352
  H      -2.262216     -0.274884      9.185901
  C      -1.187266      3.076020     -1.476732
  C      -1.726446      1.670286     -1.405392
  O      -1.574234      0.902087     -2.351688
  C      -2.453818      1.191417     -0.177227
  C      -2.955953     -0.118825     -0.226459
  C      -3.646495     -0.703299      0.830549
  O      -4.078242     -1.990170      0.689503
  C      -3.845333      0.038815      2.018136
  C      -4.488245     -0.613853      3.253030
  O      -5.541367     -1.506064      2.857812
  C      -3.480294     -1.411021      4.056753
  C      -3.360347      1.345731      2.069485
  C      -2.676273      1.935845      1.001528
  O      -2.219466      3.226615      1.107687
  C      -8.215646      9.485999      3.987486
  C      -8.435194      8.042560      3.648493
  O      -9.472401      7.691729      3.050524
  C      -7.435291      7.024848      4.030121
  C      -6.220103      7.370557      4.641494
  C      -5.289628      6.407838      5.016130
  O      -4.110652      6.738132      5.614254
  C      -5.576070      5.029262      4.795580
  C      -4.689547      3.964828      5.215633
  O      -5.086101      2.753597      5.152853
  C      -3.306333      4.115669      5.722402
  C      -6.795808      4.683372      4.182580
  C      -7.719026      5.645881      3.787020
  O      -8.864712      5.253171      3.207391
  C     -11.802394      6.073245      5.702881
  C     -10.447046      6.469263      6.237716
  O     -10.134392      7.655123      6.282540
  C      -9.461182      5.428014      6.700315
  C      -8.331697      5.932126      7.354447
  C      -7.295238      5.114610      7.796925
  O      -6.235084      5.684205      8.402243
  C      -7.372773      3.709155      7.555050
  C      -6.224432      2.870310      7.889764
  O      -5.223668      3.351692      8.463011
  C      -6.197140      1.390548      7.490017
  C      -8.516402      3.199298      6.916395
  C      -9.558456      4.021721      6.495025
  O     -10.587246      3.374128      5.879398
  H      -1.995440      3.809269     -1.340770
  H      -0.706458      3.217971     -2.450681
  H      -0.467715      3.260333     -0.666227
  H      -2.789664     -0.690711     -1.140411
  H      -4.752209     -2.137845      1.399679
  H      -4.021075     -2.231532      4.565661
  H      -2.714780     -1.862325      3.404464
  H      -3.499085      1.927344      2.987073
  H      -2.477923      3.566572      1.983169
  H      -8.179125      9.606597      5.081172
  H      -7.263388      9.854668      3.578690
  H      -9.043254     10.079518      3.586334
  H      -5.996070      8.420631      4.838639
  H      -4.082643      7.702891      5.755121
  H      -2.715127      4.793450      5.077321
  H      -3.349546      4.629319      6.704545
  H      -7.033154      3.635926      4.013741
  H      -9.346882      6.124480      2.988301
  H     -11.691520      5.589300      4.715520
  H     -12.334598      5.393231      6.387741
  H     -12.406078      6.975728      5.557918
  H      -8.264065      7.009364      7.506630
  H      -5.617057      4.918546      8.619137
  H      -6.759059      1.242520      6.561352
  H      -6.736153      0.822278      8.272955
  H      -8.621486      2.131964      6.723383
  H     -11.257204      4.008292      5.567039
  N      -5.015842      0.386773      4.182215
  N      -6.169768      0.935700      3.582932
  H      -6.302612     -0.891893      2.718684
  H      -6.756901      1.361430      4.298717
  H      -5.919847      1.666696      2.901091
97
Coordinates from ORCA-job orca E -6716.370310721625
  N      -2.863502     -0.512550      5.020349
  Mo     -3.805645      1.134026      5.698429
  N      -4.847591      0.880372      7.338117
  C      -4.230159      0.471460      8.599200
  C      -2.904086     -0.188161      8.293175
  N      -2.203105      0.607921      7.248797
  C      -1.114015     -0.181529      6.620737
  C      -1.745235     -1.169007      5.679039
  C      -1.646310      1.881269      7.791713
  C      -1.460476      2.817658      6.616110
  N      -2.715547      2.795726      5.857480
  H      -1.007214     -1.511739      4.933060
  H      -2.096908     -2.077636      6.206927
  H      -0.476998      0.512784      6.060295
  H      -0.501388     -0.664677      7.398745
  H      -1.238783      3.832699      6.979487
  H      -0.614416      2.518019      5.976883
  H      -2.382301      2.312909      8.482225
  H      -0.714324      1.677847      8.345752
  H      -4.886121     -0.243659      9.125810
  H      -4.108431      1.344683      9.261985
  H      -3.072868     -1.190740      7.879658
  H      -2.270795     -0.279979      9.190403
  C      -1.199718      3.079870     -1.490169
  C      -1.726118      1.669679     -1.411805
  O      -1.570954      0.899606     -2.356080
  C      -2.451098      1.190872     -0.182147
  C      -2.950552     -0.120394     -0.229083
  C      -3.639582     -0.704697      0.829089
  O      -4.069341     -1.992305      0.689469
  C      -3.838952      0.038733      2.015840
  C      -4.480414     -0.612668      3.252153
  O      -5.533579     -1.505468      2.858834
  C      -3.471674     -1.408632      4.055797
  C      -3.356175      1.346635      2.064969
  C      -2.674017      1.936514      0.995743
  O      -2.219050      3.228181      1.099786
  C      -8.214436      9.484306      3.981720
  C      -8.433028      8.040638      3.642957
  O      -9.471193      7.688548      3.047395
  C      -7.433911      7.023223      4.027340
  C      -6.218946      7.369324      4.638947
  C      -5.288860      6.406771      5.015057
  O      -4.110172      6.737355      5.613661
  C      -5.575296      5.028049      4.795343
  C      -4.688910      3.963768      5.216113
  O      -5.084472      2.752247      5.150759
  C      -3.306947      4.114978      5.726473
  C      -6.795203      4.681759      4.182803
  C      -7.718339      5.644044      3.786486
  O      -8.864878      5.250972      3.208778
  C     -11.807155      6.081209      5.719522
  C     -10.445585      6.474445      6.240598
  O     -10.132719      7.660055      6.289181
  C      -9.459202      5.431839      6.698707
  C      -8.328275      5.934308      7.351498
  C      -7.292307      5.115230      7.792231
  O      -6.230047      5.683266      8.395312
  C      -7.372584      3.709829      7.550996
  C      -6.225691      2.869253      7.886036
  O      -5.224601      3.349217      8.459971
  C      -6.200161      1.389325      7.486515
  C      -8.517392      3.201762      6.912900
  C      -9.558403      4.025900      6.492315
  O     -10.588796      3.380339      5.877255
  H      -2.013074      3.806653     -1.350400
  H      -0.726471      3.223408     -2.467591
  H      -0.476192      3.272156     -0.685041
  H      -2.783857     -0.693233     -1.142392
  H      -4.743806     -2.140209      1.399446
  H      -4.010599     -2.231489      4.562820
  H      -2.704300     -1.856807      3.403471
  H      -3.495680      1.929339      2.981679
  H      -2.477363      3.568952      1.975030
  H      -8.176886      9.605260      5.075319
  H      -7.262895      9.853603      3.571791
  H      -9.042915     10.077082      3.581259
  H      -5.994727      8.419567      4.835031
  H      -4.082030      7.702248      5.753636
  H      -2.713961      4.792146      5.082324
  H      -3.352767      4.629548      6.708005
  H      -7.032962      3.634119      4.015570
  H      -9.347318      6.122115      2.989756
  H     -11.708786      5.612618      4.723326
  H     -12.327465      5.389263      6.401308
  H     -12.415518      6.983696      5.595343
  H      -8.259017      7.011399      7.504135
  H      -5.612439      4.916718      8.610336
  H      -6.761024      1.242173      6.557062
  H      -6.741422      0.822005      8.268594
  H      -8.624260      2.134613      6.719827
  H     -11.256958      4.016100      5.564263
  N      -5.008780      0.385149      4.180523
  N      -6.164812      0.930855      3.582252
  H      -6.297770     -0.896112      2.719618
  H      -6.753221      1.353697      4.298819
  H      -5.917793      1.663740      2.901462
97
Coordinates from ORCA-job orca E -6716.370228110276
  N      -2.836888     -0.505343      5.028058
  Mo     -3.797426      1.131500      5.702072
  N      -4.862424      0.873324      7.327218
  C      -4.264196      0.457706      8.595455
  C      -2.933903     -0.199911      8.307657
  N      -2.217887      0.602078      7.278732
  C      -1.117888     -0.184021      6.665167
  C      -1.732608     -1.166110      5.706459
  C      -1.673165      1.875495      7.834044
  C      -1.469699      2.815683      6.663490
  N      -2.711885      2.794300      5.884260
  H      -0.980874     -1.508112      4.973812
  H      -2.097456     -2.075720      6.223638
  H      -0.470213      0.512652      6.119931
  H      -0.519459     -0.671647      7.451383
  H      -1.255088      3.830117      7.032869
  H      -0.612694      2.518823      6.037343
  H      -2.421375      2.304025      8.513230
  H      -0.749863      1.672435      8.402613
  H      -4.928571     -0.259965      9.108040
  H      -4.152819      1.327300      9.264671
  H      -3.094899     -1.200568      7.886126
  H      -2.315492     -0.295856      9.214805
  C      -1.257662      3.088365     -1.555573
  C      -1.731287      1.661572     -1.447141
  O      -1.554746      0.880097     -2.378126
  C      -2.442333      1.183412     -0.209002
  C      -2.933606     -0.130885     -0.245319
  C      -3.614715     -0.712793      0.819626
  O      -4.040399     -2.002066      0.687065
  C      -3.811223      0.035971      2.003540
  C      -4.446382     -0.609840      3.245703
  O      -5.491281     -1.512891      2.857590
  C      -3.430845     -1.396482      4.049876
  C      -3.334014      1.346644      2.042588
  C      -2.661321      1.933980      0.966442
  O      -2.209787      3.227916      1.060758
  C      -8.209657      9.476880      3.982967
  C      -8.418990      8.035316      3.629468
  O      -9.461985      7.680022      3.044382
  C      -7.417528      7.019322      4.011789
  C      -6.204371      7.366537      4.626278
  C      -5.273897      6.404822      5.003810
  O      -4.099002      6.735877      5.609700
  C      -5.557534      5.026087      4.780729
  C      -4.673756      3.961648      5.206564
  O      -5.067232      2.749685      5.131315
  C      -3.298853      4.113199      5.737104
  C      -6.775292      4.678673      4.164480
  C      -7.699790      5.640037      3.768976
  O      -8.847425      5.245554      3.194393
  C     -11.843633      6.102065      5.804898
  C     -10.456420      6.490562      6.257813
  O     -10.135357      7.674455      6.287859
  C      -9.463205      5.446611      6.695757
  C      -8.328272      5.944901      7.344346
  C      -7.292201      5.121674      7.777374
  O      -6.225592      5.685154      8.376980
  C      -7.378067      3.716905      7.533622
  C      -6.233289      2.872212      7.864482
  O      -5.231214      3.347410      8.441032
  C      -6.212725      1.392076      7.464228
  C      -8.526026      3.213964      6.896547
  C      -9.565403      4.042698      6.481265
  O     -10.598312      3.405243      5.861999
  H      -2.090128      3.789094     -1.396826
  H      -0.818549      3.237019     -2.548067
  H      -0.515894      3.312904     -0.775527
  H      -2.769729     -0.707796     -1.156670
  H      -4.712382     -2.149145      1.399277
  H      -3.960224     -2.231035      4.547494
  H      -2.654559     -1.829907      3.397788
  H      -3.472695      1.933956      2.956018
  H      -2.464161      3.572675      1.935741
  H      -8.164854      9.586800      5.077414
  H      -7.264148      9.857658      3.569502
  H      -9.045664     10.067366      3.594895
  H      -5.983114      8.416721      4.826207
  H      -4.073228      7.700495      5.752241
  H      -2.695153      4.785769      5.097818
  H      -3.358417      4.633760      6.714690
  H      -7.011585      3.630353      3.997771
  H      -9.332354      6.115887      2.978381
  H     -11.803666      5.691394      4.778816
  H     -12.310903      5.365484      6.476983
  H     -12.469132      7.000648      5.763703
  H      -8.256552      7.021102      7.502303
  H      -5.609890      4.915802      8.588334
  H      -6.767437      1.248768      6.530453
  H      -6.764889      0.828131      8.241136
  H      -8.635560      2.147990      6.698396
  H     -11.256600      4.047607      5.541256
  N      -4.973812      0.379167      4.174270
  N      -6.141789      0.911583      3.586188
  H      -6.264372     -0.896013      2.728039
  H      -6.738580      1.313686      4.308560
  H      -5.910594      1.657251      2.914385
97
Coordinates from ORCA-job orca E -6716.367554082533
  N      -2.855198     -0.536839      5.031032
  Mo     -3.825189      1.096228      5.701416
  N      -4.878980      0.862660      7.337685
  C      -4.274281      0.466461      8.608854
  C      -2.947822     -0.196592      8.323338
  N      -2.237377      0.590713      7.279742
  C      -1.141730     -0.208579      6.673629
  C      -1.758229     -1.197622      5.721411
  C      -1.686803      1.871144      7.812539
  C      -1.487512      2.791329      6.625669
  N      -2.734877      2.759905      5.855066
  H      -1.005466     -1.549189      4.994687
  H      -2.131177     -2.101136      6.243612
  H      -0.489521      0.478533      6.121804
  H      -0.546556     -0.690242      7.465831
  H      -1.268046      3.811276      6.976303
  H      -0.635340      2.481943      5.998996
  H      -2.429930      2.312581      8.488969
  H      -0.760746      1.674117      8.378721
  H      -4.937238     -0.241606      9.136355
  H      -4.157453      1.346497      9.263321
  H      -3.112821     -1.202219      7.915335
  H      -2.324612     -0.282052      9.228230
  C      -1.201412      3.177982     -1.491538
  C      -1.677465      1.749856     -1.416309
  O      -1.483686      0.984132     -2.356944
  C      -2.392246      1.244985     -0.190947
  C      -2.896556     -0.062833     -0.262127
  C      -3.584231     -0.666624      0.786779
  O      -4.024374     -1.946646      0.620697
  C      -3.773257      0.053221      1.989455
  C      -4.423443     -0.614240      3.213419
  O      -5.475335     -1.501075      2.799469
  C      -3.421783     -1.414848      4.022995
  C      -3.281808      1.357137      2.064369
  C      -2.602072      1.965714      1.004714
  O      -2.132273      3.250366      1.135097
  C      -8.198443      9.447226      3.882835
  C      -8.445390      7.997051      3.596324
  O      -9.498757      7.642868      3.029005
  C      -7.444406      6.979797      3.977102
  C      -6.212974      7.329909      4.552637
  C      -5.281810      6.368784      4.930231
  O      -4.087933      6.703202      5.495951
  C      -5.582565      4.987684      4.746876
  C      -4.695495      3.925603      5.172167
  O      -5.091703      2.713381      5.115750
  C      -3.314243      4.079152      5.684522
  C      -6.818971      4.637328      4.170284
  C      -7.744898      5.597434      3.774952
  O      -8.907857      5.199293      3.235739
  C     -11.861452      6.141988      5.929282
  C     -10.448373      6.520412      6.305120
  O     -10.101626      7.696837      6.265586
  C      -9.450933      5.472494      6.723262
  C      -8.296340      5.967800      7.337791
  C      -7.259953      5.139412      7.759320
  O      -6.174056      5.699629      8.326194
  C      -7.366358      3.732331      7.538093
  C      -6.223741      2.881503      7.858616
  O      -5.207798      3.354484      8.412836
  C      -6.222940      1.395392      7.481413
  C      -8.532018      3.232984      6.930376
  C      -9.570736      4.067664      6.525262
  O     -10.619312      3.436056      5.926383
  H      -2.029824      3.876374     -1.305308
  H      -0.770534      3.351421     -2.483645
  H      -0.451073      3.379128     -0.713180
  H      -2.737718     -0.617198     -1.188272
  H      -4.696405     -2.106238      1.334869
  H      -3.953598     -2.264057      4.492449
  H      -2.627066     -1.826972      3.379244
  H      -3.415357      1.921022      2.993619
  H      -2.378684      3.572128      2.020997
  H      -8.125014      9.601886      4.970170
  H      -7.255791      9.790140      3.430967
  H      -9.031525     10.038513      3.489685
  H      -5.976934      8.382452      4.720912
  H      -4.049580      7.670710      5.613910
  H      -2.712224      4.732111      5.023459
  H      -3.359427      4.622079      6.650326
  H      -7.068921      3.588062      4.034177
  H      -9.388570      6.069026      3.005767
  H     -11.882149      5.723297      4.905580
  H     -12.300780      5.416384      6.630538
  H     -12.478334      7.047415      5.911610
  H      -8.211088      7.044946      7.481818
  H      -5.560140      4.926652      8.529902
  H      -6.790461      1.243151      6.556532
  H      -6.772768      0.849057      8.272442
  H      -8.655530      2.165926      6.746599
  H     -11.270861      4.083315      5.601971
  N      -5.025237      0.329235      4.208673
  N      -6.207792      0.850389      3.640081
  H      -6.333799     -0.982919      2.835927
  H      -6.788235      1.259035      4.371194
  H      -5.998671      1.587342      2.951624
97
Coordinates from ORCA-job orca E -6716.367691667551
  N      -2.828328     -0.547414      5.050614
  Mo     -3.793854      1.087887      5.721580
  N      -4.858527      0.854859      7.350824
  C      -4.260581      0.450044      8.622286
  C      -2.932067     -0.213291      8.337957
  N      -2.216211      0.574975      7.298337
  C      -1.115461     -0.218433      6.692811
  C      -1.724818     -1.204965      5.734592
  C      -1.667771      1.853083      7.838446
  C      -1.460656      2.778245      6.657452
  N      -2.703006      2.749365      5.879168
  H      -0.969690     -1.545314      5.005218
  H      -2.089044     -2.114984      6.251467
  H      -0.465402      0.474975      6.146866
  H      -0.520260     -0.701669      7.484127
  H      -1.245113      3.796041      7.016960
  H      -0.603807      2.473715      6.035336
  H      -2.415245      2.292352      8.511356
  H      -0.745494      1.654850      8.410350
  H      -4.925683     -0.262353      9.141151
  H      -4.147548      1.324849      9.284943
  H      -3.097000     -1.217870      7.927735
  H      -2.310475     -0.300771      9.243852
  C      -1.439478      3.311551     -1.426345
  C      -1.885119      1.872679     -1.369420
  O      -1.693302      1.129008     -2.328184
  C      -2.556029      1.328201     -0.137018
  C      -3.025727      0.007114     -0.218873
  C      -3.665742     -0.632558      0.837799
  O      -4.073061     -1.923706      0.666897
  C      -3.843933      0.062109      2.057050
  C      -4.439523     -0.648423      3.283601
  O      -5.482109     -1.554031      2.884748
  C      -3.394087     -1.434750      4.051904
  C      -3.389705      1.377706      2.142804
  C      -2.756199      2.023017      1.075236
  O      -2.323602      3.318744      1.214689
  C      -8.121648      9.441083      3.830478
  C      -8.382184      7.991108      3.556751
  O      -9.418438      7.646566      2.953649
  C      -7.391230      6.968652      3.953034
  C      -6.169012      7.317134      4.548106
  C      -5.245812      6.355304      4.942170
  O      -4.059407      6.689305      5.522866
  C      -5.545081      4.974775      4.755539
  C      -4.663756      3.913261      5.194362
  O      -5.060136      2.702472      5.136740
  C      -3.286713      4.068022      5.717234
  C      -6.771981      4.624898      4.159834
  C      -7.689452      5.585672      3.745965
  O      -8.837079      5.187052      3.175287
  C     -11.796271      6.101225      5.767051
  C     -10.402537      6.492463      6.194774
  O     -10.069134      7.673592      6.180162
  C      -9.413797      5.451123      6.647067
  C      -8.276570      5.949691      7.291866
  C      -7.248747      5.123659      7.739554
  O      -6.181440      5.685360      8.339898
  C      -7.344692      3.716929      7.512410
  C      -6.211702      2.865423      7.865335
  O      -5.206056      3.338186      8.436837
  C      -6.205358      1.380872      7.484104
  C      -8.491584      3.215044      6.873187
  C      -9.523053      4.046159      6.444386
  O     -10.555121      3.410320      5.821349
  H      -2.281071      3.988795     -1.221565
  H      -1.023892      3.510409     -2.420128
  H      -0.685895      3.517610     -0.652693
  H      -2.875108     -0.526696     -1.158069
  H      -4.720228     -2.107604      1.392463
  H      -3.897797     -2.298031      4.527569
  H      -2.607676     -1.826026      3.385718
  H      -3.510700      1.919704      3.087003
  H      -2.560202      3.621453      2.109614
  H      -8.075145      9.604763      4.917812
  H      -7.162907      9.766814      3.400615
  H      -8.936169     10.038888      3.409413
  H      -5.933244      8.369614      4.716623
  H      -4.020209      7.657126      5.637108
  H      -2.683406      4.732052      5.068913
  H      -3.342992      4.600617      6.688651
  H      -7.018052      3.575703      4.016348
  H      -9.308042      6.057011      2.924282
  H     -11.763552      5.660370      4.753757
  H     -12.264911      5.386815      6.462001
  H     -12.415819      7.002616      5.704564
  H      -8.197466      7.026900      7.437741
  H      -5.574189      4.913807      8.565875
  H      -6.763711      1.229606      6.553677
  H      -6.758220      0.830486      8.269973
  H      -8.606936      2.147770      6.686250
  H     -11.209199      4.052824      5.493053
  N      -4.993207      0.317240      4.217872
  N      -6.172066      0.832297      3.636845
  H      -6.244213     -1.011823      2.803580
  H      -6.769742      1.229477      4.359839
  H      -5.954403      1.575172      2.957203
97
Coordinates from ORCA-job orca E -6716.347582356911
  N      -2.755463     -0.564393      5.096754
  Mo     -3.724822      1.074157      5.746730
  N      -4.821064      0.833978      7.354670
  C      -4.249610      0.423661      8.637070
  C      -2.918426     -0.245398      8.377085
  N      -2.180203      0.544721      7.355218
  C      -1.068972     -0.246194      6.766416
  C      -1.664137     -1.225681      5.794399
  C      -1.639734      1.819836      7.910580
  C      -1.406480      2.750304      6.736985
  N      -2.632460      2.730999      5.932964
  H      -0.898529     -1.568943      5.076836
  H      -2.040462     -2.134275      6.304900
  H      -0.406989      0.448505      6.236148
  H      -0.489842     -0.736014      7.565547
  H      -1.193654      3.765845      7.104560
  H      -0.538365      2.444443      6.130800
  H      -2.399241      2.258054      8.570721
  H      -0.729149      1.616432      8.499206
  H      -4.927600     -0.287004      9.141529
  H      -4.145850      1.297002      9.302857
  H      -3.078533     -1.247854      7.959192
  H      -2.316094     -0.339300      9.295240
  C      -1.920989      3.533149     -1.340658
  C      -2.243617      2.061510     -1.290583
  O      -2.058927      1.355064     -2.278224
  C      -2.828406      1.448921     -0.046026
  C      -3.215735      0.102940     -0.140896
  C      -3.774110     -0.600035      0.922288
  O      -4.104044     -1.909324      0.726427
  C      -3.947251      0.054795      2.165584
  C      -4.442227     -0.713181      3.401988
  O      -5.440933     -1.676860      3.039387
  C      -3.326357     -1.454237      4.107571
  C      -3.572125      1.394695      2.263597
  C      -3.024026      2.102942      1.189407
  O      -2.668262      3.420532      1.343914
  C      -7.997081      9.464853      3.842175
  C      -8.244673      8.014675      3.552438
  O      -9.289084      7.661105      2.969621
  C      -7.266133      6.989916      3.967095
  C      -6.040567      7.325470      4.562018
  C      -5.128613      6.352601      4.955693
  O      -3.936136      6.673610      5.532079
  C      -5.444869      4.974989      4.770439
  C      -4.576356      3.904263      5.212799
  O      -4.979151      2.694471      5.144590
  C      -3.205798      4.051169      5.755704
  C      -6.677311      4.640083      4.175494
  C      -7.583157      5.612949      3.764679
  O      -8.746193      5.235783      3.209403
  C     -11.719523      6.010527      5.443695
  C     -10.337202      6.405546      5.905963
  O      -9.994376      7.582746      5.862928
  C      -9.374267      5.378508      6.439163
  C      -8.256921      5.901986      7.098463
  C      -7.243338      5.094038      7.607718
  O      -6.191801      5.678207      8.213776
  C      -7.331395      3.680420      7.427536
  C      -6.200411      2.846300      7.823527
  O      -5.208075      3.340293      8.400792
  C      -6.171949      1.357766      7.458713
  C      -8.463373      3.153025      6.781844
  C      -9.484391      3.965746      6.297006
  O     -10.508574      3.303370      5.688512
  H      -2.798847      4.136867     -1.068731
  H      -1.583577      3.783389     -2.352374
  H      -1.139297      3.783015     -0.608984
  H      -3.068981     -0.399860     -1.097859
  H      -4.717817     -2.156124      1.463693
  H      -3.779100     -2.339448      4.593317
  H      -2.553118     -1.810450      3.406975
  H      -3.691480      1.910163      3.222084
  H      -2.885853      3.686838      2.255420
  H      -7.946293      9.622576      4.930489
  H      -7.043136      9.801894      3.410858
  H      -8.818195     10.059161      3.429117
  H      -5.791372      8.375367      4.727161
  H      -3.885883      7.641139      5.645534
  H      -2.589162      4.708465      5.112743
  H      -3.272867      4.589227      6.723343
  H      -6.940024      3.593924      4.038485
  H      -9.211705      6.113356      2.982441
  H     -11.660829      5.564818      4.433214
  H     -12.208001      5.301461      6.129538
  H     -12.335171      6.912596      5.354709
  H      -8.178971      6.984511      7.201102
  H      -5.589312      4.915999      8.480576
  H      -6.708594      1.197083      6.517422
  H      -6.740487      0.810107      8.235434
  H      -8.574209      2.079106      6.633348
  H     -11.157316      3.930928      5.323441
  N      -4.887740      0.303588      4.214659
  N      -6.067152      0.823159      3.635424
  H      -6.242598     -0.961781      2.784728
  H      -6.656188      1.229932      4.360475
  H      -5.845335      1.566733      2.958394
97
Coordinates from ORCA-job orca E -6716.360356441795
  N      -2.813803     -0.452648      5.030706
  Mo     -3.783021      1.161108      5.735959
  N      -4.871510      0.869455      7.342184
  C      -4.294086      0.425911      8.610570
  C      -2.960568     -0.227075      8.328034
  N      -2.232313      0.596456      7.326227
  C      -1.123339     -0.176012      6.713065
  C      -1.723580     -1.130399      5.717479
  C      -1.700640      1.861165      7.914318
  C      -1.479779      2.828848      6.766348
  N      -2.707307      2.823124      5.963860
  H      -0.955837     -1.454480      4.992574
  H      -2.099074     -2.052296      6.204044
  H      -0.462627      0.532080      6.198824
  H      -0.541694     -0.686956      7.497165
  H      -1.274708      3.835039      7.163221
  H      -0.610284      2.548501      6.149363
  H      -2.462308      2.273962      8.588321
  H      -0.786673      1.649638      8.494904
  H      -4.966369     -0.302766      9.096958
  H      -4.192862      1.280432      9.300440
  H      -3.114991     -1.218973      7.883052
  H      -2.354608     -0.342120      9.241412
  C      -1.352266      3.024448     -1.745945
  C      -1.742821      1.579534     -1.567050
  O      -1.525445      0.765990     -2.460933
  C      -2.452231      1.128545     -0.318055
  C      -2.898382     -0.201456     -0.304614
  C      -3.572812     -0.761662      0.775995
  O      -3.951839     -2.068849      0.685267
  C      -3.810504      0.026547      1.928731
  C      -4.438710     -0.600398      3.189207
  O      -5.409725     -1.578874      2.804869
  C      -3.380227     -1.319820      4.008597
  C      -3.375085      1.353038      1.915552
  C      -2.710501      1.917972      0.822816
  O      -2.303323      3.229009      0.868383
  C      -8.180706      9.518899      3.993646
  C      -8.384381      8.070984      3.657403
  O      -9.418335      7.701866      3.066447
  C      -7.393986      7.057760      4.070401
  C      -6.185052      7.401842      4.693488
  C      -5.261287      6.436691      5.078669
  O      -4.088305      6.764924      5.689733
  C      -5.547307      5.058930      4.851843
  C      -4.666084      3.991482      5.274429
  O      -5.057121      2.779473      5.176712
  C      -3.296665      4.140685      5.822970
  C      -6.765076      4.715659      4.232121
  C      -7.683924      5.681083      3.833705
  O      -8.837262      5.296317      3.261241
  C     -11.824137      6.106292      5.759055
  C     -10.438529      6.487973      6.222470
  O     -10.116621      7.670354      6.267150
  C      -9.458350      5.442824      6.681791
  C      -8.335871      5.937974      7.354011
  C      -7.308317      5.110658      7.801606
  O      -6.250236      5.668821      8.421323
  C      -7.391964      3.707520      7.549029
  C      -6.254369      2.859658      7.894166
  O      -5.260013      3.332168      8.485777
  C      -6.223812      1.385362      7.470583
  C      -8.528732      3.208800      6.888814
  C      -9.559300      4.040591      6.460108
  O     -10.586982      3.409127      5.826442
  H      -2.219022      3.687385     -1.608014
  H      -0.930006      3.151257     -2.748767
  H      -0.615507      3.321550     -0.985713
  H      -2.704291     -0.809804     -1.189356
  H      -4.633607     -2.211796      1.384071
  H      -3.865856     -2.191499      4.486388
  H      -2.584093     -1.703656      3.349413
  H      -3.540129      1.975633      2.798386
  H      -2.579077      3.601118      1.725947
  H      -8.143175      9.650662      5.086220
  H      -7.232380      9.892125      3.581172
  H      -9.013521     10.102172      3.588349
  H      -5.959334      8.451814      4.889073
  H      -4.060150      7.729871      5.830517
  H      -2.688430      4.822232      5.197313
  H      -3.370048      4.652879      6.804357
  H      -7.005405      3.667354      4.067032
  H      -9.321565      6.167892      3.057961
  H     -11.777761      5.738609      4.716774
  H     -12.288794      5.340139      6.398339
  H     -12.453855      7.003063      5.745686
  H      -8.263619      7.013876      7.515048
  H      -5.640624      4.897133      8.641274
  H      -6.766060      1.257141      6.527821
  H      -6.784399      0.808047      8.231531
  H      -8.635935      2.143816      6.684012
  H     -11.238258      4.056137      5.500660
  N      -4.925648      0.394138      4.202653
  N      -6.124153      0.875858      3.638707
  H      -6.194867     -0.901773      2.804476
  H      -6.730123      1.252744      4.368504
  H      -5.933747      1.629092      2.963412
97
Coordinates from ORCA-job orca E -6716.354206890762
  N      -2.859871     -0.526099      4.992943
  Mo     -3.845836      1.105330      5.674848
  N      -4.886746      0.859465      7.318367
  C      -4.270286      0.451730      8.580175
  C      -2.941691     -0.201534      8.279358
  N      -2.241376      0.595549      7.234849
  C      -1.144156     -0.192009      6.624743
  C      -1.756887     -1.181199      5.675964
  C      -1.695349      1.876037      7.771121
  C      -1.508722      2.805494      6.591991
  N      -2.761122      2.771995      5.830470
  H      -1.001538     -1.518901      4.945757
  H      -2.118304     -2.093076      6.191493
  H      -0.499308      0.501178      6.072192
  H      -0.543146     -0.672124      7.413350
  H      -1.294656      3.823502      6.951465
  H      -0.658024      2.508340      5.957944
  H      -2.437890      2.309099      8.453323
  H      -0.765615      1.681585      8.332012
  H      -4.926751     -0.263576      9.105767
  H      -4.151455      1.325961      9.242749
  H      -3.104119     -1.205496      7.866964
  H      -2.310725     -0.288620      9.178675
  C      -1.053610      3.095305     -1.485677
  C      -1.609498      1.695725     -1.419887
  O      -1.492895      0.938898     -2.380487
  C      -2.331606      1.218327     -0.188223
  C      -2.920915     -0.053224     -0.267041
  C      -3.623839     -0.628027      0.787820
  O      -4.148191     -1.875278      0.614481
  C      -3.741726      0.082326      2.004743
  C      -4.401520     -0.574707      3.234155
  O      -5.520487     -1.374394      2.830976
  C      -3.418619     -1.416445      4.000073
  C      -3.164927      1.350409      2.088257
  C      -2.470491      1.931655      1.022032
  O      -1.918273      3.181805      1.160594
  C      -8.239039      9.423510      3.824034
  C      -8.496609      7.975392      3.537205
  O      -9.554477      7.634433      2.969194
  C      -7.508104      6.952376      3.943126
  C      -6.285275      7.314451      4.530525
  C      -5.349737      6.364769      4.924393
  O      -4.167274      6.713643      5.503338
  C      -5.633014      4.980749      4.742477
  C      -4.736924      3.928160      5.169819
  O      -5.127211      2.715441      5.113572
  C      -3.353235      4.088601      5.675673
  C      -6.861056      4.615219      4.158850
  C      -7.795208      5.561637      3.750468
  O      -8.946229      5.135879      3.207793
  C     -11.830130      6.188531      6.005621
  C     -10.420678      6.560436      6.400309
  O     -10.074921      7.738082      6.385678
  C      -9.432256      5.501775      6.813391
  C      -8.268939      5.976717      7.426816
  C      -7.238689      5.131222      7.829281
  O      -6.144156      5.673460      8.397555
  C      -7.361386      3.727502      7.588519
  C      -6.224690      2.860033      7.886817
  O      -5.194796      3.317738      8.428322
  C      -6.232282      1.380053      7.485545
  C      -8.537059      3.249110      6.983024
  C      -9.568610      4.101870      6.598010
  O     -10.631264      3.495930      5.998175
  H      -1.835793      3.835906     -1.268479
  H      -0.636570      3.260059     -2.485091
  H      -0.274590      3.240269     -0.722835
  H      -2.817714     -0.602342     -1.203842
  H      -4.819988     -1.997178      1.334818
  H      -3.934304     -2.273011      4.475002
  H      -2.641363     -1.824707      3.332498
  H      -3.237609      1.907116      3.028955
  H      -2.127040      3.505315      2.055012
  H      -8.169298      9.579950      4.910998
  H      -7.290486      9.757583      3.377448
  H      -9.064087     10.021820      3.424537
  H      -6.058929      8.370061      4.693069
  H      -4.140186      7.681970      5.616890
  H      -2.762483      4.750883      5.014031
  H      -3.394854      4.625610      6.644737
  H      -7.097889      3.562802      4.025198
  H      -9.445824      5.993631      2.968112
  H     -11.841044      5.783693      4.976712
  H     -12.277392      5.453236      6.692199
  H     -12.446149      7.094515      5.997509
  H      -8.169894      7.050793      7.581700
  H      -5.542086      4.890089      8.599191
  H      -6.815756      1.238041      6.569037
  H      -6.765641      0.821854      8.279492
  H      -8.673433      2.186143      6.784947
  H     -11.273919      4.160245      5.689620
  N      -5.076838      0.358984      4.185419
  N      -6.272636      0.870188      3.628122
  H      -6.367756     -0.950184      2.825545
  H      -6.854167      1.267371      4.363789
  H      -6.082883      1.613516      2.940022
97
Coordinates from ORCA-job orca E -6716.366696388121
  N      -2.874681     -0.593693      5.021342
  Mo     -3.823254      1.054483      5.685579
  N      -4.860572      0.851322      7.337979
  C      -4.243560      0.459809      8.604889
  C      -2.924797     -0.216789      8.308909
  N      -2.221560      0.552821      7.247101
  C      -1.137986     -0.258388      6.637136
  C      -1.770908     -1.252970      5.702506
  C      -1.659117      1.836885      7.758924
  C      -1.468377      2.745510      6.561829
  N      -2.723135      2.713082      5.803810
  H      -1.026480     -1.609925      4.969693
  H      -2.138171     -2.153162      6.234233
  H      -0.489611      0.420148      6.070463
  H      -0.535264     -0.736084      7.426177
  H      -1.241481      3.767179      6.902930
  H      -0.623276      2.427636      5.929985
  H      -2.393735      2.288921      8.437537
  H      -0.728267      1.642702      8.318213
  H      -4.905849     -0.238311      9.146229
  H      -4.111265      1.343917      9.251296
  H      -3.102264     -1.225953      7.915358
  H      -2.289786     -0.296007      9.206195
  C      -1.345780      3.433005     -1.237581
  C      -1.768317      1.986037     -1.232050
  O      -1.538487      1.271731     -2.204565
  C      -2.482720      1.403274     -0.041952
  C      -2.941855      0.083860     -0.178560
  C      -3.621331     -0.589257      0.832474
  O      -4.011563     -1.875886      0.602496
  C      -3.850604      0.068426      2.064181
  C      -4.483785     -0.682636      3.249055
  O      -5.488597     -1.584892      2.776817
  C      -3.455181     -1.477190      4.027611
  C      -3.403304      1.382795      2.204088
  C      -2.732268      2.061321      1.181674
  O      -2.309643      3.353729      1.376270
  C      -8.165223      9.375419      3.692524
  C      -8.422665      7.919701      3.444762
  O      -9.482145      7.557912      2.894803
  C      -7.431896      6.905693      3.861739
  C      -6.202738      7.265680      4.435757
  C      -5.276083      6.311516      4.841100
  O      -4.086304      6.656181      5.408311
  C      -5.577588      4.927849      4.684836
  C      -4.691287      3.872544      5.127831
  O      -5.094471      2.662671      5.097532
  C      -3.303673      4.030716      5.623953
  C      -6.812599      4.567046      4.112546
  C      -7.735357      5.519228      3.692145
  O      -8.895451      5.108471      3.155231
  C     -11.772885      6.211879      5.928234
  C     -10.356985      6.573214      6.309818
  O      -9.998208      7.746248      6.273480
  C      -9.375408      5.514533      6.738188
  C      -8.210602      5.996400      7.344110
  C      -7.183010      5.155007      7.762119
  O      -6.085694      5.702377      8.319763
  C      -7.310350      3.748522      7.547181
  C      -6.178179      2.882414      7.864900
  O      -5.150526      3.344482      8.406202
  C      -6.198742      1.394099      7.494802
  C      -8.486054      3.262940      6.948120
  C      -9.514876      4.110540      6.545429
  O     -10.574126      3.492541      5.951386
  H      -2.201535      4.091350     -1.031489
  H      -0.909173      3.666827     -2.214635
  H      -0.612605      3.625664     -0.440792
  H      -2.752538     -0.422967     -1.125748
  H      -4.689645     -2.088473      1.293342
  H      -3.954475     -2.348346      4.493489
  H      -2.666063     -1.867673      3.363462
  H      -3.562731      1.900602      3.155927
  H      -2.580195      3.627581      2.270985
  H      -8.085517      9.559052      4.774768
  H      -7.222056      9.700006      3.228264
  H      -8.995698      9.961565      3.286444
  H      -5.964690      8.321263      4.579938
  H      -4.046785      7.625955      5.504937
  H      -2.710068      4.675410      4.947442
  H      -3.337796      4.587137      6.582611
  H      -7.061842      3.515095      3.996447
  H      -9.373527      5.970576      2.897526
  H     -11.788682      5.791168      4.905572
  H     -12.228474      5.493720      6.627257
  H     -12.377533      7.125301      5.904395
  H      -8.107895      7.072932      7.480342
  H      -5.484543      4.920985      8.529496
  H      -6.781351      1.241557      6.579696
  H      -6.740416      0.857771      8.298158
  H      -8.624607      2.197011      6.768723
  H     -11.215033      4.148994      5.624332
  N      -5.042003      0.256588      4.220228
  N      -6.254128      0.732086      3.672938
  H      -6.385278     -1.128006      2.971186
  H      -6.817572      1.161412      4.405653
  H      -6.087605      1.440533      2.944250
97
Coordinates from ORCA-job orca E -6716.363488593146
  N      -2.798457     -0.462560      5.050164
  Mo     -3.765548      1.155569      5.743967
  N      -4.854432      0.864753      7.349701
  C      -4.276260      0.426024      8.620034
  C      -2.939635     -0.221897      8.339233
  N      -2.213006      0.601341      7.335640
  C      -1.102909     -0.175284      6.723855
  C      -1.708741     -1.138898      5.737923
  C      -1.683746      1.866996      7.923354
  C      -1.465094      2.831767      6.775299
  N      -2.692920      2.821090      5.973653
  H      -0.948152     -1.475415      5.011337
  H      -2.085620     -2.053229      6.237526
  H      -0.442328      0.528035      6.202979
  H      -0.520255     -0.681317      7.510430
  H      -1.261803      3.839570      7.168743
  H      -0.595697      2.551008      6.158569
  H      -2.446160      2.279129      8.596967
  H      -0.769474      1.657556      8.504122
  H      -4.946283     -0.303609      9.107803
  H      -4.178198      1.282622      9.307480
  H      -3.091572     -1.214809      7.896127
  H      -2.333023     -0.333989      9.252503
  C      -1.433809      3.028899     -1.751467
  C      -1.864745      1.593752     -1.586627
  O      -1.677449      0.784801     -2.491425
  C      -2.540765      1.139362     -0.320490
  C      -3.011768     -0.182143     -0.308728
  C      -3.659734     -0.744983      0.786855
  O      -4.064228     -2.044263      0.692785
  C      -3.843450      0.032220      1.957006
  C      -4.441160     -0.600143      3.232218
  O      -5.456399     -1.552055      2.895762
  C      -3.384224     -1.334487      4.043874
  C      -3.384132      1.349680      1.945743
  C      -2.745206      1.917272      0.839128
  O      -2.310817      3.219653      0.890872
  C      -8.154679      9.535062      4.054827
  C      -8.367960      8.087895      3.725346
  O      -9.405644      7.722224      3.138857
  C      -7.368598      7.073869      4.110808
  C      -6.154078      7.409547      4.727523
  C      -5.231735      6.437659      5.099766
  O      -4.053586      6.755726      5.706940
  C      -5.525819      5.062339      4.865757
  C      -4.646533      3.990266      5.282464
  O      -5.035359      2.777500      5.184270
  C      -3.279747      4.138811      5.831418
  C      -6.746688      4.729229      4.246659
  C      -7.661740      5.702363      3.858991
  O      -8.814179      5.331649      3.276213
  C     -11.820139      6.053151      5.664012
  C     -10.440815      6.442260      6.140896
  O     -10.111291      7.624029      6.146731
  C      -9.459525      5.404661      6.618399
  C      -8.348678      5.914669      7.299271
  C      -7.320021      5.101070      7.767730
  O      -6.275974      5.673786      8.396818
  C      -7.386569      3.695913      7.524616
  C      -6.244186      2.860925      7.884558
  O      -5.260568      3.341508      8.487681
  C      -6.206304      1.384629      7.470218
  C      -8.510267      3.180970      6.854975
  C      -9.543908      3.998261      6.405699
  O     -10.548743      3.347869      5.753613
  H      -2.277285      3.714018     -1.582904
  H      -1.030621      3.159956     -2.761546
  H      -0.672027      3.291473     -1.003297
  H      -2.858773     -0.782681     -1.206690
  H      -4.721097     -2.186237      1.418745
  H      -3.887610     -2.185203      4.540764
  H      -2.601969     -1.751586      3.387512
  H      -3.507004      1.964935      2.841049
  H      -2.549730      3.582054      1.763372
  H      -8.102519      9.664283      5.147087
  H      -7.211370      9.907071      3.628789
  H      -8.992076     10.120043      3.661612
  H      -5.924829      8.456826      4.932894
  H      -4.019664      7.719245      5.855332
  H      -2.670881      4.820112      5.205494
  H      -3.352705      4.650334      6.812766
  H      -6.991736      3.684300      4.070940
  H      -9.281100      6.209284      3.063070
  H     -11.758730      5.647064      4.637298
  H     -12.301736      5.314452      6.323476
  H     -12.444427      6.952197      5.612831
  H      -8.289005      6.992367      7.453325
  H      -5.661388      4.909295      8.627300
  H      -6.741426      1.255020      6.523287
  H      -6.774120      0.809699      8.227650
  H      -8.602334      2.113582      6.655169
  H     -11.199532      3.981226      5.402618
  N      -4.909517      0.413668      4.195061
  N      -6.077230      0.938439      3.607123
  H      -6.146788     -0.825954      2.690803
  H      -6.692734      1.309356      4.330728
  H      -5.849524      1.707448      2.960596
97
Coordinates from ORCA-job orca E -6716.369352058506
  N      -2.836967     -0.524839      5.030079
  Mo     -3.800444      1.109496      5.707370
  N      -4.863603      0.857838      7.336789
  C      -4.265012      0.441171      8.604689
  C      -2.935568     -0.217154      8.315229
  N      -2.221250      0.582215      7.283191
  C      -1.122589     -0.208933      6.672991
  C      -1.739791     -1.190284      5.714649
  C      -1.677002      1.857365      7.834799
  C      -1.473996      2.796365      6.663807
  N      -2.716066      2.773615      5.884903
  H      -0.986915     -1.536838      4.985260
  H      -2.110289     -2.097498      6.231755
  H      -0.469644      0.483582      6.128768
  H      -0.529009     -0.698961      7.461383
  H      -1.260350      3.811060      7.033178
  H      -0.616445      2.499868      6.038158
  H      -2.426180      2.287076      8.512076
  H      -0.754000      1.656309      8.404556
  H      -4.929903     -0.275581      9.117795
  H      -4.151785      1.310676      9.273876
  H      -3.098241     -1.218296      7.895560
  H      -2.314657     -0.312441      9.220743
  C      -1.335778      3.187823     -1.521226
  C      -1.788106      1.752773     -1.429641
  O      -1.598551      0.984179     -2.368694
  C      -2.484603      1.248786     -0.193865
  C      -2.975451     -0.064851     -0.250207
  C      -3.643026     -0.668667      0.811177
  O      -4.066222     -1.956502      0.657655
  C      -3.827203      0.055810      2.012905
  C      -4.450595     -0.623699      3.247229
  O      -5.485106     -1.526612      2.840315
  C      -3.416436     -1.404610      4.032729
  C      -3.349197      1.364782      2.071627
  C      -2.689668      1.974286      0.999499
  O      -2.236424      3.265766      1.116902
  C      -8.164246      9.461361      3.881036
  C      -8.401894      8.012915      3.576735
  O      -9.444912      7.660365      2.990616
  C      -7.412545      6.993138      3.981027
  C      -6.193560      7.341122      4.583006
  C      -5.268438      6.379071      4.972335
  O      -4.087103      6.712209      5.564090
  C      -5.562206      4.998954      4.772101
  C      -4.678700      3.935982      5.202395
  O      -5.073012      2.723810      5.136291
  C      -3.301821      4.090908      5.726592
  C      -6.787009      4.650516      4.170750
  C      -7.707586      5.611837      3.766187
  O      -8.861919      5.214974      3.206471
  C     -11.812810      6.125920      5.836943
  C     -10.414779      6.508093      6.260926
  O     -10.074937      7.687108      6.245791
  C      -9.428008      5.461623      6.705847
  C      -8.287094      5.955665      7.347042
  C      -7.256833      5.126366      7.783110
  O      -6.184551      5.683963      8.378022
  C      -7.354406      3.721210      7.547022
  C      -6.215205      2.869414      7.877457
  O      -5.206209      3.338884      8.446558
  C      -6.208468      1.388511      7.479458
  C      -8.507453      3.223301      6.915062
  C      -9.540921      4.057661      6.497663
  O     -10.578141      3.427261      5.877768
  H      -2.171827      3.875255     -1.328464
  H      -0.919951      3.361262     -2.519686
  H      -0.578376      3.404268     -0.753913
  H      -2.821345     -0.624559     -1.173822
  H      -4.726920     -2.120526      1.375883
  H      -3.925563     -2.258047      4.519710
  H      -2.638004     -1.820218      3.370899
  H      -3.474665      1.937137      2.995745
  H      -2.479666      3.590763      2.002482
  H      -8.110721      9.607670      4.970814
  H      -7.214250      9.810143      3.449959
  H      -8.991095     10.053937      3.476927
  H      -5.961804      8.392999      4.760659
  H      -4.053112      7.678969      5.689207
  H      -2.701243      4.756650      5.076787
  H      -3.356383      4.622992      6.698091
  H      -7.031347      3.601440      4.021710
  H      -9.344039      6.083384      2.980131
  H     -11.792131      5.714244      4.810824
  H     -12.274032      5.392871      6.516768
  H     -12.432989      7.028631      5.805119
  H      -8.205926      7.032228      7.497451
  H      -5.577146      4.909755      8.595955
  H      -6.769367      1.250746      6.548700
  H      -6.761954      0.830092      8.259403
  H      -8.623907      2.157310      6.721185
  H     -11.225224      4.074649      5.544931
  N      -4.985956      0.349977      4.192669
  N      -6.169585      0.859706      3.618630
  H      -6.258261     -0.965925      2.788450
  H      -6.762852      1.258680      4.345251
  H      -5.961537      1.602249      2.935458
97
Coordinates from ORCA-job orca E -6716.368576591003
  N      -2.866824     -0.536433      5.004467
  Mo     -3.827732      1.100605      5.679037
  N      -4.866791      0.859555      7.325092
  C      -4.248646      0.459979      8.589155
  C      -2.922058     -0.200023      8.289066
  N      -2.223400      0.590160      7.239058
  C      -1.132541     -0.201479      6.618071
  C      -1.758131     -1.192717      5.677373
  C      -1.669883      1.869468      7.769913
  C      -1.485303      2.794613      6.584772
  N      -2.740931      2.765496      5.828024
  H      -1.012525     -1.541302      4.941611
  H      -2.118844     -2.098059      6.204874
  H      -0.493639      0.490151      6.056159
  H      -0.522599     -0.681318      7.400183
  H      -1.263146      3.813290      6.937642
  H      -0.639577      2.488399      5.947705
  H      -2.407245      2.306494      8.455417
  H      -0.737520      1.672648      8.325722
  H      -4.905147     -0.250499      9.121311
  H      -4.126908      1.339071      9.244411
  H      -3.088366     -1.205866      7.882461
  H      -2.289393     -0.284816      9.187411
  C      -1.159295      3.165624     -1.425104
  C      -1.676967      1.750835     -1.374536
  O      -1.521195      1.000604     -2.334427
  C      -2.403642      1.247105     -0.155952
  C      -2.936849     -0.048185     -0.242697
  C      -3.636320     -0.651458      0.798817
  O      -4.098849     -1.920672      0.611860
  C      -3.808804      0.057080      2.011661
  C      -4.457090     -0.612488      3.234131
  O      -5.503466     -1.488923      2.805224
  C      -3.455204     -1.423132      4.023876
  C      -3.288319      1.348541      2.101496
  C      -2.597143      1.956731      1.049047
  O      -2.102024      3.229963      1.195142
  C      -8.224108      9.433037      3.848679
  C      -8.469132      7.982122      3.560496
  O      -9.530731      7.626181      3.010458
  C      -7.474350      6.964757      3.958648
  C      -6.250098      7.319976      4.546163
  C      -5.318088      6.363863      4.933462
  O      -4.132831      6.705839      5.512059
  C      -5.609287      4.981268      4.747230
  C      -4.717402      3.923281      5.171295
  O      -5.112853      2.710472      5.120172
  C      -3.330214      4.081652      5.668899
  C      -6.839524      4.625048      4.160879
  C      -7.766822      5.579866      3.756314
  O      -8.921537      5.172579      3.205220
  C     -11.791531      6.178568      5.888540
  C     -10.393748      6.545823      6.327738
  O     -10.048559      7.723007      6.335753
  C      -9.416724      5.487932      6.767826
  C      -8.263739      5.970449      7.395141
  C      -7.235602      5.131001      7.816073
  O      -6.150110      5.678399      8.396386
  C      -7.348773      3.726922      7.578663
  C      -6.208453      2.868175      7.885516
  O      -5.185222      3.334033      8.432379
  C      -6.210229      1.387989      7.485336
  C      -8.516667      3.239987      6.964999
  C      -9.548215      4.085116      6.564389
  O     -10.604894      3.466352      5.966553
  H      -1.965568      3.885715     -1.225892
  H      -0.721338      3.343558     -2.413279
  H      -0.403924      3.327687     -0.642363
  H      -2.791311     -0.594711     -1.175576
  H      -4.775731     -2.079221      1.319669
  H      -3.984197     -2.272929      4.496722
  H      -2.668496     -1.841219      3.374164
  H      -3.407121      1.907132      3.036712
  H      -2.339579      3.544316      2.086020
  H      -8.138392      9.590621      4.934589
  H      -7.286630      9.777808      3.387665
  H      -9.061859     10.022536      3.462876
  H      -6.020325      8.373725      4.715569
  H      -4.102587      7.673536      5.631046
  H      -2.741616      4.738966      5.000162
  H      -3.364957      4.623876      6.635490
  H      -7.082262      3.574430      4.021294
  H      -9.405476      6.037130      2.964911
  H     -11.767106      5.755723      4.867133
  H     -12.271170      5.460372      6.571244
  H     -12.398078      7.089891      5.840171
  H      -8.169806      7.046226      7.543753
  H      -5.545020      4.898714      8.601864
  H      -6.784752      1.250192      6.562803
  H      -6.753196      0.829627      8.272746
  H      -8.647041      2.175189      6.772971
  H     -11.250220      4.122254      5.646901
  N      -5.035977      0.329529      4.188656
  N      -6.239871      0.834436      3.646922
  H      -6.339591     -0.903719      2.778552
  H      -6.826456      1.197554      4.396981
  H      -6.060606      1.604261      2.987007
97
Coordinates from ORCA-job orca E -6716.370137999746
  N      -2.844362     -0.544102      5.037213
  Mo     -3.803058      1.093250      5.710697
  N      -4.860023      0.857525      7.345921
  C      -4.256951      0.453801      8.615857
  C      -2.930342     -0.210859      8.327193
  N      -2.218628      0.577075      7.284459
  C      -1.124322     -0.219872      6.672953
  C      -1.743746     -1.205615      5.720129
  C      -1.665008      1.853785      7.821832
  C      -1.462470      2.778009      6.639213
  N      -2.709420      2.753429      5.868336
  H      -0.992542     -1.553841      4.989994
  H      -2.111984     -2.111528      6.241296
  H      -0.474488      0.469894      6.121746
  H      -0.526590     -0.705331      7.461019
  H      -1.240852      3.795676      6.995382
  H      -0.610601      2.469124      6.011949
  H      -2.408064      2.294440      8.498820
  H      -0.740011      1.652868      8.388367
  H      -4.921161     -0.255905      9.139447
  H      -4.139135      1.330660      9.274534
  H      -3.097426     -1.215495      7.917777
  H      -2.305777     -0.299311      9.230848
  C      -1.371664      3.250736     -1.466577
  C      -1.816327      1.812048     -1.396814
  O      -1.625418      1.059533     -2.348584
  C      -2.508641      1.285368     -0.168224
  C      -2.979708     -0.035010     -0.239258
  C      -3.639865     -0.661328      0.813976
  O      -4.039903     -1.954129      0.645838
  C      -3.838419      0.049392      2.021850
  C      -4.453693     -0.640984      3.253462
  O      -5.499846     -1.538455      2.854846
  C      -3.420518     -1.425327      4.038698
  C      -3.380698      1.364948      2.095319
  C      -2.727212      1.995698      1.031797
  O      -2.293997      3.292757      1.163142
  C      -8.146567      9.459400      3.896723
  C      -8.399721      8.010106      3.609593
  O      -9.456629      7.659600      3.047454
  C      -7.406143      6.987878      3.996237
  C      -6.174118      7.332429      4.573048
  C      -5.247620      6.367423      4.951559
  O      -4.052802      6.698046      5.517147
  C      -5.553564      4.987532      4.767520
  C      -4.670916      3.922352      5.193397
  O      -5.072128      2.711904      5.139140
  C      -3.288538      4.072879      5.703355
  C      -6.790969      4.642836      4.189710
  C      -7.712171      5.607128      3.793761
  O      -8.876286      5.214686      3.251785
  C     -11.796298      6.115084      5.768867
  C     -10.398619      6.497334      6.194427
  O     -10.056842      7.675616      6.172194
  C      -9.419035      5.454324      6.663545
  C      -8.273887      5.956151      7.290777
  C      -7.245793      5.131289      7.740216
  O      -6.168471      5.696532      8.318364
  C      -7.349483      3.722111      7.531387
  C      -6.210689      2.873101      7.870325
  O      -5.198873      3.348853      8.429264
  C      -6.204662      1.388479      7.487325
  C      -8.507974      3.216407      6.915580
  C      -9.540909      4.046461      6.488382
  O     -10.588094      3.407113      5.895086
  H      -2.212295      3.931029     -1.269081
  H      -0.951086      3.439812     -2.460201
  H      -0.619810      3.460365     -0.691898
  H      -2.814358     -0.582814     -1.168058
  H      -4.696457     -2.137494      1.365696
  H      -3.932291     -2.283493      4.515074
  H      -2.633418     -1.828870      3.380231
  H      -3.520763      1.926738      3.025097
  H      -2.540426      3.603413      2.052947
  H      -8.063515      9.614467      4.983265
  H      -7.206041      9.799101      3.438197
  H      -8.980195     10.053587      3.509246
  H      -5.933431      8.383998      4.740514
  H      -4.011188      7.665487      5.634493
  H      -2.689653      4.728593      5.041968
  H      -3.330651      4.613856      6.670474
  H      -7.045478      3.594667      4.052822
  H      -9.352020      6.085771      3.019594
  H     -11.770964      5.664898      4.759339
  H     -12.272953      5.413635      6.471134
  H     -12.405690      7.022904      5.697500
  H      -8.186551      7.035322      7.417049
  H      -5.558625      4.925384      8.540319
  H      -6.767398      1.242435      6.558869
  H      -6.756890      0.836843      8.272977
  H      -8.630869      2.147012      6.745732
  H     -11.238325      4.049703      5.559262
  N      -5.002276      0.328931      4.211672
  N      -6.189617      0.843868      3.648007
  H      -6.292409     -0.937747      2.809882
  H      -6.778546      1.232440      4.383176
  H      -5.987156      1.596128      2.974303
97
Coordinates from ORCA-job orca E -6716.366871773093
  N      -2.800769     -0.527681      5.042702
  Mo     -3.798450      1.086226      5.708248
  N      -4.895039      0.820713      7.314336
  C      -4.320493      0.402003      8.592716
  C      -2.978599     -0.241305      8.330468
  N      -2.251133      0.574324      7.321449
  C      -1.128538     -0.199013      6.728282
  C      -1.708792     -1.182081      5.746901
  C      -1.735246      1.853289      7.891989
  C      -1.514449      2.797806      6.728874
  N      -2.736551      2.763126      5.919022
  H      -0.935471     -1.514044      5.032347
  H      -2.078714     -2.097304      6.250263
  H      -0.474758      0.506899      6.202945
  H      -0.543994     -0.685799      7.525361
  H      -1.320238      3.814147      7.104270
  H      -0.638941      2.511210      6.124101
  H      -2.505269      2.272031      8.552578
  H      -0.823725      1.660523      8.482784
  H      -4.990794     -0.322291      9.087936
  H      -4.228808      1.269128      9.268132
  H      -3.120428     -1.241333      7.900413
  H      -2.377941     -0.335902      9.249624
  C      -1.375911      3.245899     -1.538909
  C      -1.816405      1.806521     -1.457723
  O      -1.618848      1.046206     -2.401883
  C      -2.494633      1.283418     -0.219629
  C      -2.967374     -0.036727     -0.282118
  C      -3.617322     -0.657734      0.780473
  O      -4.034929     -1.946399      0.620534
  C      -3.799043      0.053109      1.988977
  C      -4.402356     -0.644623      3.222836
  O      -5.413293     -1.581915      2.824747
  C      -3.347197     -1.400727      4.016593
  C      -3.342669      1.369838      2.053296
  C      -2.700826      1.997112      0.980791
  O      -2.265238      3.294116      1.105300
  C      -8.247846      9.348252      3.669748
  C      -8.413084      7.892464      3.354346
  O      -9.397747      7.500197      2.697532
  C      -7.420664      6.906047      3.824738
  C      -6.250070      7.283160      4.500810
  C      -5.324945      6.341946      4.940743
  O      -4.192874      6.700560      5.608928
  C      -5.571254      4.956184      4.714399
  C      -4.686533      3.908256      5.178338
  O      -5.064038      2.693389      5.100136
  C      -3.328644      4.076289      5.745023
  C      -6.750294      4.580935      4.042012
  C      -7.669299      5.521536      3.590293
  O      -8.785372      5.105208      2.969791
  C     -11.757613      6.313718      6.066548
  C     -10.354516      6.641963      6.517897
  O      -9.982366      7.811507      6.546983
  C      -9.381584      5.550150      6.878068
  C      -8.232611      5.980783      7.548820
  C      -7.217265      5.107556      7.928406
  O      -6.138330      5.606863      8.561679
  C      -7.339304      3.722022      7.603741
  C      -6.216281      2.833251      7.890479
  O      -5.202035      3.257352      8.485266
  C      -6.235125      1.366316      7.442741
  C      -8.497864      3.286737      6.936465
  C      -9.514121      4.165697      6.569337
  O     -10.549017      3.598017      5.888288
  H      -2.215164      3.925611     -1.333625
  H      -0.967732      3.431967     -2.538245
  H      -0.614622      3.459889     -0.774665
  H      -2.815727     -0.586558     -1.212114
  H      -4.687491     -2.117974      1.343317
  H      -3.845113     -2.269801      4.487304
  H      -2.549958     -1.785962      3.359182
  H      -3.472072      1.932787      2.982455
  H      -2.503359      3.606642      1.996826
  H      -8.269426      9.496410      4.760728
  H      -7.285530      9.730505      3.298736
  H      -9.067969      9.910399      3.212129
  H      -6.056710      8.339631      4.695844
  H      -4.192680      7.666724      5.743279
  H      -2.714874      4.747042      5.112872
  H      -3.416729      4.608278      6.714107
  H      -6.958407      3.527007      3.873103
  H      -9.278733      5.964468      2.736356
  H     -11.737170      5.940819      5.025381
  H     -12.244413      5.567921      6.713902
  H     -12.353815      7.232870      6.064245
  H      -8.135363      7.042812      7.774243
  H      -5.548341      4.808648      8.737715
  H      -6.781455      1.265973      6.498852
  H      -6.812883      0.795653      8.195797
  H      -8.630719      2.238495      6.670023
  H     -11.172523      4.279173      5.578520
  N      -4.932782      0.316026      4.164773
  N      -6.102887      0.823997      3.560954
  H      -6.162023     -0.965185      2.671753
  H      -6.729092      1.191514      4.276275
  H      -5.882378      1.591048      2.909619
97
Coordinates from ORCA-job orca E -6716.370230225568
  N      -2.822263     -0.529700      5.037683
  Mo     -3.798622      1.100156      5.703934
  N      -4.873921      0.854759      7.326397
  C      -4.284398      0.441712      8.600069
  C      -2.950971     -0.214234      8.323292
  N      -2.230712      0.585395      7.295821
  C      -1.123734     -0.201599      6.694609
  C      -1.726526     -1.187340      5.731949
  C      -1.693400      1.863214      7.847161
  C      -1.480906      2.795222      6.672012
  N      -2.716477      2.766374      5.883075
  H      -0.965141     -1.530848      5.010069
  H      -2.096778     -2.095778      6.247254
  H      -0.471536      0.494088      6.153751
  H      -0.532523     -0.686642      7.487805
  H      -1.271057      3.812503      7.036342
  H      -0.618025      2.495438      6.055435
  H      -2.448943      2.295263      8.515797
  H      -0.774932      1.665852      8.425491
  H      -4.952157     -0.275155      9.109346
  H      -4.178304      1.312956      9.267831
  H      -3.107149     -1.216749      7.904173
  H      -2.337635     -0.306081      9.234289
  C      -1.351639      3.198869     -1.521131
  C      -1.806043      1.763912     -1.438514
  O      -1.629478      1.004399     -2.387450
  C      -2.490915      1.249589     -0.200508
  C      -2.982569     -0.063637     -0.263633
  C      -3.640736     -0.676828      0.798413
  O      -4.071229     -1.961002      0.636784
  C      -3.812715      0.037753      2.007208
  C      -4.423790     -0.644672      3.243770
  O      -5.454498     -1.560275      2.848443
  C      -3.382813     -1.414055      4.032889
  C      -3.335645      1.346853      2.072933
  C      -2.685344      1.965578      1.000473
  O      -2.230896      3.256074      1.124133
  C      -8.178573      9.444039      3.897684
  C      -8.403869      7.999726      3.565183
  O      -9.449017      7.648053      2.982105
  C      -7.408268      6.980668      3.955827
  C      -6.193083      7.329265      4.564974
  C      -5.265641      6.368326      4.951251
  O      -4.087521      6.702016      5.548961
  C      -5.554723      4.988413      4.744506
  C      -4.672867      3.926642      5.180835
  O      -5.066200      2.714336      5.115892
  C      -3.299667      4.083144      5.713279
  C      -6.774144      4.639070      4.132616
  C      -7.695086      5.599470      3.726236
  O      -8.840584      5.201395      3.149682
  C     -11.817786      6.157077      5.878093
  C     -10.417972      6.534198      6.301100
  O     -10.078431      7.713202      6.298570
  C      -9.428844      5.482876      6.729617
  C      -8.287302      5.969451      7.375389
  C      -7.256240      5.135026      7.800109
  O      -6.185387      5.685621      8.403934
  C      -7.353450      3.732598      7.545955
  C      -6.215104      2.875693      7.866223
  O      -5.202881      3.338670      8.435068
  C      -6.215367      1.396403      7.460909
  C      -8.507594      3.242292      6.909952
  C      -9.542216      4.081485      6.505454
  O     -10.582848      3.458585      5.884072
  H      -2.183146      3.886881     -1.311891
  H      -0.946120      3.381021     -2.522276
  H      -0.584868      3.404963     -0.760170
  H      -2.838321     -0.614999     -1.193893
  H      -4.726339     -2.127951      1.360159
  H      -3.887242     -2.276015      4.509952
  H      -2.590346     -1.810058      3.376339
  H      -3.455262      1.910989      3.003534
  H      -2.462872      3.572478      2.015876
  H      -8.117407      9.569667      4.989716
  H      -7.235358      9.810385      3.466096
  H      -9.014161     10.036455      3.511684
  H      -5.967148      8.380711      4.752708
  H      -4.057358      7.668125      5.679947
  H      -2.694108      4.744629      5.063611
  H      -3.360185      4.620869      6.681308
  H      -7.014038      3.590121      3.975796
  H      -9.319845      6.069511      2.914524
  H     -11.800413      5.745370      4.851865
  H     -12.280798      5.425692      6.558407
  H     -12.434620      7.062109      5.846304
  H      -8.206801      7.043993      7.540093
  H      -5.576416      4.909313      8.609966
  H      -6.770167      1.268252      6.525103
  H      -6.780048      0.838163      8.232975
  H      -8.624728      2.178531      6.704119
  H     -11.230114      4.110578      5.560575
  N      -4.970072      0.332983      4.186121
  N      -6.154360      0.839873      3.608080
  H      -6.238184     -0.972289      2.746503
  H      -6.759176      1.219877      4.335288
  H      -5.946916      1.596620      2.940928
97
Coordinates from ORCA-job orca E -6716.369123627571
  N      -2.861778     -0.540315      5.028011
  Mo     -3.812708      1.099531      5.703121
  N      -4.858661      0.861440      7.344687
  C      -4.245390      0.464177      8.611833
  C      -2.919821     -0.199917      8.315476
  N      -2.215135      0.585377      7.265672
  C      -1.128250     -0.215625      6.646541
  C      -1.758404     -1.203444      5.703595
  C      -1.654002      1.861070      7.797013
  C      -1.460807      2.782816      6.611271
  N      -2.715589      2.758802      5.852648
  H      -1.014245     -1.557095      4.968886
  H      -2.125287     -2.106080      6.231511
  H      -0.482696      0.470803      6.086255
  H      -0.523834     -0.699433      7.430479
  H      -1.233812      3.800918      6.962547
  H      -0.615753      2.470905      5.976439
  H      -2.390001      2.303989      8.480225
  H      -0.724374      1.658359      8.355277
  H      -4.904349     -0.244777      9.142991
  H      -4.124358      1.344271      9.265683
  H      -3.089332     -1.205555      7.909690
  H      -2.289194     -0.286469      9.215065
  C      -1.292059      3.193765     -1.470597
  C      -1.775364      1.767498     -1.403001
  O      -1.590507      1.006690     -2.349325
  C      -2.479645      1.257643     -0.173960
  C      -2.962602     -0.058721     -0.236713
  C      -3.633821     -0.670956      0.818049
  O      -4.038612     -1.963704      0.660482
  C      -3.834010      0.052490      2.017906
  C      -4.467109     -0.616589      3.251204
  O      -5.515923     -1.509271      2.849040
  C      -3.450672     -1.419739      4.038207
  C      -3.362592      1.363829      2.084137
  C      -2.696487      1.979480      1.019704
  O      -2.251026      3.273166      1.143084
  C      -8.169993      9.478276      3.954214
  C      -8.422589      8.028845      3.667642
  O      -9.461089      7.681358      3.070076
  C      -7.427967      7.006668      4.049624
  C      -6.185087      7.348086      4.604870
  C      -5.253958      6.380353      4.965030
  O      -4.044112      6.708415      5.499757
  C      -5.567920      5.000835      4.788021
  C      -4.681906      3.932894      5.199826
  O      -5.085091      2.722737      5.146997
  C      -3.293155      4.079721      5.692771
  C      -6.817393      4.660140      4.233800
  C      -7.742324      5.627407      3.854641
  O      -8.921366      5.240481      3.342176
  C     -11.793143      6.096087      5.718108
  C     -10.405415      6.480672      6.173480
  O     -10.054378      7.655616      6.128366
  C      -9.431913      5.439624      6.660148
  C      -8.280211      5.948051      7.269636
  C      -7.251312      5.127985      7.724794
  O      -6.167742      5.698626      8.285650
  C      -7.358220      3.716899      7.536011
  C      -6.213104      2.874920      7.869559
  O      -5.195948      3.360786      8.409889
  C      -6.203533      1.389516      7.491927
  C      -8.524266      3.203502      6.941093
  C      -9.561530      4.028688      6.514172
  O     -10.620851      3.380432      5.952639
  H      -2.117427      3.896218     -1.287334
  H      -0.852401      3.368567     -2.458557
  H      -0.546620      3.385950     -0.685235
  H      -2.796028     -0.616165     -1.159554
  H      -4.688772     -2.143257      1.388998
  H      -3.976962     -2.267224      4.517970
  H      -2.669388     -1.835272      3.380826
  H      -3.503601      1.934553      3.008510
  H      -2.495530      3.591486      2.030684
  H      -8.105174      9.636388      5.041363
  H      -7.220917      9.814158      3.510306
  H      -8.995352     10.073498      3.551012
  H      -5.936447      8.399186      4.763266
  H      -3.997433      7.675811      5.615659
  H      -2.700184      4.732680      5.023425
  H      -3.321668      4.621573      6.659698
  H      -7.080271      3.613051      4.104905
  H      -9.405464      6.114048      3.139297
  H     -11.744280      5.606318      4.728223
  H     -12.297381      5.427502      6.433420
  H     -12.390621      7.006308      5.595659
  H      -8.188146      7.029024      7.375595
  H      -5.556105      4.929661      8.508985
  H      -6.768845      1.241425      6.565220
  H      -6.752596      0.837532      8.279697
  H      -8.651091      2.131748      6.789999
  H     -11.280182      4.017223      5.623913
  N      -5.016872      0.342618      4.203951
  N      -6.195583      0.872341      3.635737
  H      -6.315313     -0.899034      2.778169
  H      -6.781476      1.265015      4.370747
  H      -5.980158      1.626071      2.967622
97
Coordinates from ORCA-job orca E -6716.370414112374
  N      -2.836294     -0.539156      5.034159
  Mo     -3.803926      1.094199      5.702942
  N      -4.870357      0.852217      7.331384
  C      -4.274016      0.445605      8.603602
  C      -2.943581     -0.214065      8.321405
  N      -2.227810      0.579345      7.285763
  C      -1.127211     -0.212990      6.679633
  C      -1.738388     -1.199028      5.722654
  C      -1.682160      1.856907      7.829647
  C      -1.475571      2.785611      6.650700
  N      -2.717262      2.758273      5.871020
  H      -0.981967     -1.545356      4.996954
  H      -2.107708     -2.105925      6.241386
  H      -0.476470      0.479522      6.133042
  H      -0.532497     -0.697853      7.470334
  H      -1.260351      3.803155      7.011063
  H      -0.618131      2.482092      6.028499
  H      -2.431351      2.293049      8.502786
  H      -0.760163      1.657968      8.401780
  H      -4.939471     -0.267755      9.120688
  H      -4.162708      1.320644      9.265896
  H      -3.104611     -1.218064      7.907960
  H      -2.324691     -0.303221      9.228897
  C      -1.348048      3.224261     -1.487909
  C      -1.797903      1.787431     -1.413177
  O      -1.607959      1.030437     -2.361571
  C      -2.490258      1.266992     -0.181919
  C      -2.960604     -0.054014     -0.246306
  C      -3.621427     -0.674445      0.809876
  O      -4.022773     -1.968196      0.649568
  C      -3.821262      0.042638      2.013180
  C      -4.438428     -0.640429      3.246274
  O      -5.474358     -1.550160      2.848795
  C      -3.405451     -1.422270      4.034237
  C      -3.363605      1.358527      2.080835
  C      -2.709346      1.983645      1.014421
  O      -2.276422      3.281331      1.138988
  C      -8.187378      9.439476      3.890516
  C      -8.420806      7.990339      3.585858
  O      -9.468174      7.632761      3.010504
  C      -7.423138      6.974338      3.978046
  C      -6.200018      7.324868      4.569942
  C      -5.270174      6.364544      4.952336
  O      -4.083486      6.700835      5.531455
  C      -5.564592      4.983516      4.758364
  C      -4.679384      3.921736      5.187381
  O      -5.075345      2.710102      5.127078
  C      -3.300078      4.076145      5.705083
  C      -6.793480      4.632977      4.166172
  C      -7.716471      5.592744      3.763719
  O      -8.869927      5.195116      3.202793
  C     -11.787143      6.164710      5.826047
  C     -10.391392      6.536409      6.266751
  O     -10.046532      7.713968      6.265225
  C      -9.412887      5.482367      6.712772
  C      -8.263632      5.969718      7.343928
  C      -7.236938      5.134023      7.775978
  O      -6.156702      5.685360      8.362319
  C      -7.346025      3.729076      7.543820
  C      -6.209694      2.871101      7.868016
  O      -5.194211      3.336343      8.429006
  C      -6.212101      1.390735      7.469072
  C      -8.507344      3.237661      6.921857
  C      -9.539019      4.078269      6.512346
  O     -10.589257      3.453098      5.909682
  H      -2.186483      3.908480     -1.294778
  H      -0.924842      3.407865     -2.481435
  H      -0.596872      3.434119     -0.712584
  H      -2.794925     -0.606545     -1.172254
  H      -4.677131     -2.148028      1.371286
  H      -3.917694     -2.279464      4.511746
  H      -2.616484     -1.824113      3.377286
  H      -3.503691      1.923688      3.008304
  H      -2.521978      3.596300      2.027525
  H      -8.116988      9.584109      4.979382
  H      -7.246455      9.794800      3.444821
  H      -9.023953     10.027996      3.500791
  H      -5.968939      8.377217      4.745681
  H      -4.050483      7.667844      5.655077
  H      -2.699993      4.735083      5.048048
  H      -3.349183      4.615537      6.672775
  H      -7.038709      3.583682      4.020197
  H      -9.347608      6.063332      2.965755
  H     -11.756188      5.724354      4.812305
  H     -12.271647      5.458100      6.517915
  H     -12.392416      7.075605      5.759685
  H      -8.172450      7.046246      7.488568
  H      -5.550710      4.908111      8.572814
  H      -6.769578      1.259388      6.535238
  H      -6.773500      0.834599      8.245057
  H      -8.633643      2.171827      6.733137
  H     -11.237632      4.104063      5.586480
  N      -4.987440      0.328970      4.192034
  N      -6.169585      0.843343      3.616470
  H      -6.257259     -0.950236      2.752110
  H      -6.769981      1.225620      4.345789
  H      -5.957708      1.600799      2.951443
97
Coordinates from ORCA-job orca E -6716.370142872807
  N      -2.829377     -0.524721      5.034009
  Mo     -3.794771      1.110324      5.702366
  N      -4.862107      0.868532      7.330490
  C      -4.266933      0.460627      8.602919
  C      -2.936691     -0.199544      8.321338
  N      -2.219983      0.593385      7.286103
  C      -1.120061     -0.200317      6.680581
  C      -1.732694     -1.185702      5.723745
  C      -1.673229      1.870418      7.830203
  C      -1.464821      2.798674      6.651173
  N      -2.706161      2.773035      5.870973
  H      -0.976659     -1.534107      4.998595
  H      -2.103906     -2.091424      6.243153
  H      -0.467870      0.491107      6.134263
  H      -0.526613     -0.685958      7.471746
  H      -1.248375      3.815955      7.011573
  H      -0.607507      2.493932      6.029349
  H      -2.422290      2.307608      8.502834
  H      -0.751770      1.670452      8.402832
  H      -4.933053     -0.253089      9.118712
  H      -4.155967      1.334871      9.266058
  H      -3.097900     -1.203448      7.907559
  H      -2.318349     -0.289199      9.229156
  C      -1.300160      3.158504     -1.513276
  C      -1.804633      1.739803     -1.441172
  O      -1.669283      0.986498     -2.401766
  C      -2.491281      1.235283     -0.200064
  C      -3.018759     -0.063838     -0.267820
  C      -3.683435     -0.666498      0.796008
  O      -4.156064     -1.935270      0.629061
  C      -3.823956      0.043450      2.010996
  C      -4.437241     -0.633143      3.248406
  O      -5.471140     -1.546028      2.853089
  C      -3.402001     -1.410921      4.037715
  C      -3.313063      1.339395      2.081597
  C      -2.656041      1.948175      1.007380
  O      -2.166762      3.225353      1.135173
  C      -8.173288      9.467927      3.946207
  C      -8.411992      8.022083      3.631128
  O      -9.464340      7.672037      3.059942
  C      -7.414098      7.001020      4.010191
  C      -6.184570      7.346747      4.591651
  C      -5.253994      6.383073      4.963594
  O      -4.063384      6.713976      5.537749
  C      -5.552420      5.003565      4.766399
  C      -4.667245      3.939173      5.188909
  O      -5.065040      2.727979      5.127890
  C      -3.287153      4.091558      5.705032
  C      -6.787101      4.657408      4.183881
  C      -7.713531      5.620181      3.796525
  O      -8.878372      5.225175      3.258088
  C     -11.827235      6.107918      5.796277
  C     -10.437819      6.496102      6.242697
  O     -10.109319      7.678388      6.248555
  C      -9.448067      5.453921      6.692211
  C      -8.308441      5.955230      7.330018
  C      -7.273278      5.132443      7.766652
  O      -6.202961      5.697669      8.357835
  C      -7.364211      3.725938      7.534516
  C      -6.218821      2.880759      7.861056
  O      -5.208377      3.357126      8.421889
  C      -6.207671      1.399103      7.465754
  C      -8.517169      3.220233      6.908608
  C      -9.556357      4.048143      6.492266
  O     -10.595272      3.409710      5.884061
  H      -2.106215      3.873215     -1.294282
  H      -0.893132      3.335271     -2.514771
  H      -0.523507      3.330941     -0.753982
  H      -2.899538     -0.611418     -1.203851
  H      -4.814427     -2.085065      1.353427
  H      -3.913323     -2.265465      4.520546
  H      -2.615152     -1.815923      3.380035
  H      -3.407714      1.898544      3.018172
  H      -2.380449      3.541095      2.031697
  H      -8.094825      9.603059      5.035752
  H      -7.234753      9.824672      3.496608
  H      -9.011291     10.061561      3.567420
  H      -5.949910      8.397983      4.769576
  H      -4.027630      7.680263      5.666022
  H      -2.686834      4.749516      5.047048
  H      -3.334408      4.631423      6.672533
  H      -7.037255      3.609006      4.040160
  H      -9.364260      6.094867      3.043133
  H     -11.788234      5.673013      4.780371
  H     -12.303769      5.391599      6.483662
  H     -12.444523      7.010899      5.732677
  H      -8.231781      7.032725      7.475992
  H      -5.589988      4.927645      8.575080
  H      -6.763268      1.261706      6.531701
  H      -6.766076      0.840309      8.241988
  H      -8.629446      2.152814      6.719618
  H     -11.248476      4.052561      5.554271
  N      -4.977006      0.347491      4.190419
  N      -6.159458      0.861249      3.614003
  H      -6.256864     -0.959631      2.740637
  H      -6.759095      1.246218      4.342692
  H      -5.946979      1.617048      2.947233
97
Coordinates from ORCA-job orca E -6716.370424872905
  N      -2.833079     -0.536179      5.037515
  Mo     -3.799150      1.098812      5.704326
  N      -4.868294      0.861959      7.332345
  C      -4.274978      0.453537      8.605438
  C      -2.945561     -0.209207      8.325730
  N      -2.226468      0.581581      7.290648
  C      -1.126594     -0.213706      6.687224
  C      -1.738482     -1.198578      5.729421
  C      -1.679008      1.858641      7.833875
  C      -1.467073      2.784455      6.653659
  N      -2.707072      2.759658      5.871359
  H      -0.981391     -1.547907      5.005857
  H      -2.112016     -2.103861      6.247958
  H      -0.472989      0.476891      6.141551
  H      -0.534670     -0.699503      7.479433
  H      -1.249395      3.801952      7.012720
  H      -0.609157      2.477101      6.033926
  H      -2.428637      2.298082      8.504381
  H      -0.758803      1.658342      8.408407
  H      -4.942957     -0.258860      9.120670
  H      -4.163269      1.327695      9.268666
  H      -3.108044     -1.213196      7.912676
  H      -2.328344     -0.299095      9.234307
  C      -1.362940      3.216255     -1.504891
  C      -1.806302      1.777830     -1.422672
  O      -1.615760      1.017727     -2.368453
  C      -2.494642      1.259862     -0.188053
  C      -2.968690     -0.059905     -0.249802
  C      -3.627808     -0.677448      0.809126
  O      -4.034920     -1.969604      0.650933
  C      -3.821064      0.040865      2.012679
  C      -4.436477     -0.639464      3.247765
  O      -5.472365     -1.550423      2.852798
  C      -3.402443     -1.419370      4.037166
  C      -3.359956      1.355840      2.077610
  C      -2.707724      1.978149      1.008393
  O      -2.270619      3.274686      1.130310
  C      -8.157367      9.459432      3.911552
  C      -8.395735      8.013080      3.598789
  O      -9.446959      7.661910      3.026364
  C      -7.399030      6.992335      3.981858
  C      -6.170693      7.337766      4.565929
  C      -5.242845      6.373477      4.943320
  O      -4.052184      6.704219      5.517523
  C      -5.544075      4.993829      4.750799
  C      -4.662817      3.928618      5.179856
  O      -5.063441      2.718428      5.121622
  C      -3.283880      4.079118      5.699537
  C      -6.776786      4.648220      4.163864
  C      -7.699382      5.611758      3.769291
  O      -8.861366      5.218362      3.223623
  C     -11.821601      6.129485      5.825536
  C     -10.425780      6.510773      6.257561
  O     -10.086532      7.690041      6.246572
  C      -9.439408      5.464256      6.704255
  C      -8.296694      5.960445      7.340475
  C      -7.264386      5.133052      7.775005
  O      -6.191254      5.693201      8.365913
  C      -7.360890      3.727345      7.540913
  C      -6.217725      2.877902      7.864071
  O      -5.205087      3.349918      8.424577
  C      -6.212075      1.396664      7.467653
  C      -8.517109      3.226717      6.916925
  C      -9.553923      4.059086      6.503570
  O     -10.596152      3.425297      5.896092
  H      -2.202469      3.897830     -1.307183
  H      -0.947938      3.398632     -2.502099
  H      -0.606463      3.431300     -0.736122
  H      -2.808193     -0.613377     -1.176109
  H      -4.688523     -2.145888      1.373876
  H      -3.913576     -2.276948      4.514906
  H      -2.613113     -1.820484      3.380133
  H      -3.495414      1.921641      3.005211
  H      -2.512570      3.591390      2.019250
  H      -8.081573      9.596308      5.001062
  H      -7.217731      9.815168      3.463458
  H      -8.994397     10.052522      3.529785
  H      -5.934562      8.389125      4.741075
  H      -4.014420      7.670966      5.641706
  H      -2.679897      4.733370      5.041235
  H      -3.332692      4.622346      6.665086
  H      -7.027393      3.599809      4.020699
  H      -9.342361      6.088918      3.001407
  H     -11.794466      5.695142      4.808889
  H     -12.294900      5.414988      6.516842
  H     -12.434896      7.035576      5.767652
  H      -8.215519      7.037456      7.487576
  H      -5.580777      4.920578      8.580845
  H      -6.768375      1.261409      6.533740
  H      -6.772360      0.839516      8.243702
  H      -8.633829      2.160013      6.726856
  H     -11.246748      4.070905      5.566612
  N      -4.981243      0.332630      4.194300
  N      -6.165215      0.846300      3.620847
  H      -6.255528     -0.960315      2.746160
  H      -6.767125      1.223680      4.351673
  H      -5.955432      1.607095      2.959109
97
Coordinates from ORCA-job orca E -6716.370332987446
  N      -2.823963     -0.536615      5.037315
  Mo     -3.804597      1.087382      5.709121
  N      -4.876337      0.838303      7.332872
  C      -4.283925      0.428731      8.605922
  C      -2.949699     -0.224585      8.326863
  N      -2.233273      0.575613      7.296919
  C      -1.125550     -0.209241      6.693893
  C      -1.726665     -1.194171      5.729400
  C      -1.696795      1.854618      7.846668
  C      -1.488572      2.787363      6.671023
  N      -2.726034      2.756003      5.884803
  H      -0.964513     -1.533741      5.006550
  H      -2.094742     -2.104985      6.242115
  H      -0.474879      0.488394      6.153838
  H      -0.533219     -0.694345      7.486202
  H      -1.280426      3.804927      7.035491
  H      -0.626280      2.490034      6.052575
  H      -2.451600      2.285595      8.516874
  H      -0.776794      1.658911      8.423113
  H      -4.948989     -0.288968      9.117465
  H      -4.178495      1.301574      9.272133
  H      -3.104777     -1.227822      7.909241
  H      -2.333995     -0.314192      9.236497
  C      -1.378816      3.246508     -1.497146
  C      -1.822733      1.807815     -1.422738
  O      -1.634596      1.053327     -2.373505
  C      -2.503820      1.281560     -0.187708
  C      -2.973535     -0.039669     -0.253573
  C      -3.624815     -0.664689      0.805724
  O      -4.028340     -1.957723      0.644376
  C      -3.815052      0.047411      2.013323
  C      -4.422711     -0.642000      3.247192
  O      -5.450827     -1.561237      2.848932
  C      -3.381862     -1.418978      4.030345
  C      -3.358325      1.363552      2.082674
  C      -2.713438      1.993318      1.013236
  O      -2.280011      3.290640      1.139297
  C      -8.198580      9.420446      3.853226
  C      -8.439798      7.967266      3.575367
  O      -9.487651      7.605158      3.003768
  C      -7.441727      6.954520      3.975333
  C      -6.220830      7.309962      4.568891
  C      -5.290211      6.353098      4.958242
  O      -4.105245      6.694324      5.538148
  C      -5.580522      4.970755      4.767590
  C      -4.691530      3.912280      5.197466
  O      -5.081475      2.699199      5.132319
  C      -3.314098      4.071627      5.718900
  C      -6.807616      4.615133      4.174478
  C      -7.732067      5.571330      3.766619
  O      -8.881581      5.169533      3.200826
  C     -11.747062      6.202633      5.817733
  C     -10.351450      6.563418      6.267495
  O     -10.001035      7.739262      6.279650
  C      -9.381246      5.500344      6.709835
  C      -8.231817      5.975850      7.349695
  C      -7.213124      5.130308      7.781364
  O      -6.129558      5.670563      8.371942
  C      -7.332844      3.727312      7.543626
  C      -6.206300      2.859139      7.873989
  O      -5.191983      3.314415      8.444994
  C      -6.216264      1.380607      7.468621
  C      -8.493593      3.247897      6.911433
  C      -9.515962      4.098545      6.499355
  O     -10.567273      3.484544      5.887062
  H      -2.217936      3.927081     -1.294390
  H      -0.965236      3.434566     -2.493888
  H      -0.621364      3.456911     -0.728103
  H      -2.815364     -0.588153     -1.183227
  H      -4.677478     -2.139383      1.370595
  H      -3.885412     -2.285070      4.500789
  H      -2.587387     -1.806470      3.371378
  H      -3.490431      1.924049      3.014031
  H      -2.518009      3.602068      2.031127
  H      -8.120685      9.583456      4.938853
  H      -7.259012      9.764023      3.395560
  H      -9.035135     10.005641      3.458504
  H      -5.991973      8.363581      4.739927
  H      -4.074502      7.661923      5.657737
  H      -2.715061      4.734006      5.064282
  H      -3.368320      4.609846      6.687000
  H      -7.049201      3.564766      4.030159
  H      -9.358173      6.036726      2.955954
  H     -11.714554      5.775388      4.798423
  H     -12.236140      5.488672      6.498667
  H     -12.348809      7.116517      5.761066
  H      -8.133354      7.050886      7.500606
  H      -5.528391      4.888252      8.576773
  H      -6.770960      1.256731      6.532062
  H      -6.783100      0.823563      8.239937
  H      -8.627248      2.183912      6.717490
  H     -11.208825      4.141929      5.563207
  N      -4.980613      0.319056      4.194652
  N      -6.166381      0.828033      3.621655
  H      -6.237063     -0.966585      2.748458
  H      -6.770525      1.199961      4.353180
  H      -5.959935      1.591974      2.962472
97
Coordinates from ORCA-job orca E -6716.370432088827
  N      -2.834088     -0.534012      5.033285
  Mo     -3.803644      1.098810      5.700639
  N      -4.870936      0.854930      7.328603
  C      -4.275012      0.447548      8.600920
  C      -2.943433     -0.210374      8.319585
  N      -2.227710      0.584786      7.285419
  C      -1.126070     -0.206079      6.679601
  C      -1.736478     -1.192953      5.723134
  C      -1.684017      1.862498      7.830676
  C      -1.476637      2.791071      6.652082
  N      -2.717609      2.763520      5.871303
  H      -0.979647     -1.540322      4.998326
  H      -2.106269     -2.099186      6.242669
  H      -0.476140      0.486969      6.132664
  H      -0.530814     -0.690064      7.470408
  H      -1.261766      3.808743      7.012272
  H      -0.618595      2.487407      6.030741
  H      -2.434453      2.297999      8.502866
  H      -0.762559      1.664059      8.403843
  H      -4.940244     -0.266954      9.116738
  H      -4.165126      1.322019      9.264026
  H      -3.102724     -1.214279      7.905169
  H      -2.325470     -0.299574      9.227706
  C      -1.328669      3.198516     -1.500689
  C      -1.790852      1.765703     -1.424432
  O      -1.613885      1.007998     -2.374737
  C      -2.483603      1.251333     -0.190724
  C      -2.966823     -0.064950     -0.253985
  C      -3.630068     -0.679390      0.804258
  O      -4.046548     -1.968254      0.643966
  C      -3.818279      0.038648      2.008651
  C      -4.435987     -0.639645      3.243691
  O      -5.471957     -1.550833      2.848529
  C      -3.404371     -1.419650      4.035668
  C      -3.348372      1.350545      2.074892
  C      -2.691825      1.969711      1.006584
  O      -2.245871      3.263141      1.130110
  C      -8.194949      9.446264      3.918032
  C      -8.422309      7.999548      3.598588
  O      -9.470496      7.643048      3.023836
  C      -7.423134      6.983063      3.985604
  C      -6.200655      7.332165      4.579772
  C      -5.270352      6.370886      4.958897
  O      -4.084460      6.705302      5.540915
  C      -5.563871      4.990466      4.759362
  C      -4.678698      3.927542      5.186113
  O      -5.074493      2.715978      5.124015
  C      -3.299820      4.081420      5.704667
  C      -6.791448      4.641357      4.163562
  C      -7.715258      5.602145      3.765252
  O      -8.870064      5.206284      3.206137
  C     -11.792923      6.157515      5.817995
  C     -10.399040      6.530512      6.263334
  O     -10.053040      7.707808      6.256596
  C      -9.421509      5.477509      6.714537
  C      -8.272347      5.967494      7.343872
  C      -7.244131      5.134253      7.776656
  O      -6.163369      5.688818      8.358805
  C      -7.351905      3.728506      7.548156
  C      -6.212209      2.873096      7.867359
  O      -5.194778      3.340655      8.422960
  C      -6.212945      1.392994      7.466794
  C      -8.514880      3.233962      6.931889
  C      -9.548047      4.072296      6.521226
  O     -10.599285      3.443325      5.924361
  H      -2.159852      3.890142     -1.302626
  H      -0.908968      3.379007     -2.496272
  H      -0.571598      3.400898     -0.729118
  H      -2.810296     -0.618431     -1.180981
  H      -4.701004     -2.141464      1.367440
  H      -3.918022     -2.274259      4.515844
  H      -2.615451     -1.824117      3.380186
  H      -3.479921      1.916363      3.003054
  H      -2.484614      3.579722      2.019964
  H      -8.123917      9.579906      5.008289
  H      -7.256108      9.809947      3.474676
  H      -9.034541     10.035157      3.535418
  H      -5.970665      8.383966      4.760293
  H      -4.052518      7.671685      5.669623
  H      -2.699300      4.739593      5.047083
  H      -3.348936      4.621726      6.671793
  H      -7.035949      3.592441      4.013738
  H      -9.351425      6.075888      2.980611
  H     -11.758443      5.711095      4.807025
  H     -12.280547      5.455428      6.512311
  H     -12.397293      7.068404      5.744046
  H      -8.182091      7.044565      7.485219
  H      -5.556092      4.912853      8.570579
  H      -6.770176      1.263141      6.532623
  H      -6.774813      0.835324      8.241355
  H      -8.640756      2.167345      6.747170
  H     -11.248231      4.091974      5.597615
  N      -4.982527      0.336074      4.185892
  N      -6.162694      0.853135      3.607780
  H      -6.255705     -0.951901      2.734569
  H      -6.763891      1.235183      4.336625
  H      -5.948710      1.611511      2.944654
97
Coordinates from ORCA-job orca E -6716.370316124015
  N      -2.825169     -0.540562      5.043706
  Mo     -3.795541      1.091822      5.710049
  N      -4.869839      0.861833      7.336115
  C      -4.282070      0.451002      8.610866
  C      -2.953202     -0.214288      8.335424
  N      -2.229571      0.574005      7.301766
  C      -1.127580     -0.222970      6.704004
  C      -1.735082     -1.205570      5.740980
  C      -1.683174      1.851815      7.844619
  C      -1.464682      2.775636      6.663582
  N      -2.700889      2.751063      5.875440
  H      -0.974057     -1.553974      5.021158
  H      -2.112702     -2.111582      6.255254
  H      -0.469522      0.467065      6.163101
  H      -0.541170     -0.710398      7.499301
  H      -1.247932      3.793262      7.022934
  H      -0.603877      2.467161      6.048441
  H      -2.435405      2.293551      8.510617
  H      -0.765766      1.651961      8.423785
  H      -4.953324     -0.261021      9.122419
  H      -4.171467      1.323787      9.276136
  H      -3.116204     -1.218366      7.922733
  H      -2.338714     -0.304373      9.245855
  C      -1.410127      3.253729     -1.502484
  C      -1.833963      1.809479     -1.419152
  O      -1.631804      1.051120     -2.363962
  C      -2.512308      1.282156     -0.183064
  C      -2.980769     -0.039570     -0.248667
  C      -3.631252     -0.664535      0.811071
  O      -4.036211     -1.957136      0.649773
  C      -3.820532      0.047290      2.019043
  C      -4.426525     -0.642075      3.253121
  O      -5.456657     -1.559455      2.856747
  C      -3.385034     -1.420204      4.035122
  C      -3.364812      1.363783      2.088237
  C      -2.721578      1.993828      1.017968
  O      -2.288520      3.291265      1.143436
  C      -8.131895      9.456724      3.892022
  C      -8.379833      8.009894      3.590167
  O      -9.429947      7.662472      3.013320
  C      -7.384392      6.987017      3.971824
  C      -6.152891      7.331613      4.549621
  C      -5.226435      6.366500      4.928237
  O      -4.033335      6.696360      5.497792
  C      -5.531669      4.986998      4.742042
  C      -4.652578      3.921204      5.174542
  O      -5.055360      2.711882      5.118270
  C      -3.274453      4.070874      5.697089
  C      -6.767504      4.641838      4.161740
  C      -7.689592      5.605977      3.767111
  O      -8.855052      5.212602      3.229227
  C     -11.834201      6.123504      5.841093
  C     -10.430128      6.506939      6.242866
  O     -10.091587      7.686367      6.221313
  C      -9.439156      5.463738      6.686433
  C      -8.296219      5.962848      7.320112
  C      -7.263296      5.137351      7.756936
  O      -6.191152      5.699549      8.347833
  C      -7.359275      3.730878      7.527562
  C      -6.217102      2.882249      7.856585
  O      -5.205167      3.355901      8.416706
  C      -6.213002      1.398932      7.467476
  C      -8.514346      3.227770      6.903613
  C      -9.551497      4.058199      6.487358
  O     -10.591857      3.422262      5.878851
  H      -2.256551      3.924138     -1.296228
  H      -1.006058      3.443104     -2.502871
  H      -0.649546      3.477444     -0.740225
  H      -2.823411     -0.587624     -1.178694
  H      -4.688225     -2.136259      1.372880
  H      -3.888066     -2.286975      4.504900
  H      -2.591675     -1.807674      3.374767
  H      -3.495887      1.923049      3.020422
  H      -2.527318      3.603721      2.034695
  H      -8.054846      9.599572      4.980581
  H      -7.190316      9.803408      3.440827
  H      -8.965470     10.052495      3.506894
  H      -5.913330      8.383109      4.719245
  H      -3.992467      7.663513      5.617576
  H      -2.667532      4.722071      5.038422
  H      -3.325261      4.617784      6.660507
  H      -7.021182      3.593282      4.024873
  H      -9.335852      6.083734      3.006707
  H     -11.827520      5.695991      4.821083
  H     -12.289931      5.402698      6.537430
  H     -12.451457      7.027898      5.801251
  H      -8.216315      7.040165      7.465499
  H      -5.582135      4.927560      8.568749
  H      -6.768627      1.260471      6.533639
  H      -6.774884      0.845944      8.245297
  H      -8.629934      2.160485      6.716262
  H     -11.241613      4.066438      5.544989
  N      -4.977480      0.318569      4.204304
  N      -6.168331      0.824677      3.638290
  H      -6.238809     -0.977037      2.757548
  H      -6.774624      1.186888      4.373203
  H      -5.967405      1.594328      2.984182
97
Coordinates from ORCA-job orca E -6716.370406814985
  N      -2.822273     -0.542113      5.045966
  Mo     -3.796773      1.086682      5.715039
  N      -4.871451      0.853569      7.340296
  C      -4.284030      0.441781      8.614850
  C      -2.954209     -0.221580      8.339260
  N      -2.231211      0.569237      7.307129
  C      -1.127338     -0.224934      6.709201
  C      -1.731953     -1.206562      5.743413
  C      -1.687380      1.847366      7.851910
  C      -1.469130      2.772862      6.672068
  N      -2.704480      2.747243      5.882587
  H      -0.969311     -1.552131      5.023937
  H      -2.108759     -2.114295      6.255220
  H      -0.469697      0.467121      6.170409
  H      -0.541175     -0.712927      7.504316
  H      -1.254331      3.790421      7.032777
  H      -0.607190      2.466409      6.057513
  H      -2.440937      2.287221      8.517673
  H      -0.770209      1.648321      8.431729
  H      -4.954799     -0.271547      9.125191
  H      -4.174709      1.313958      9.281240
  H      -3.115714     -1.225284      7.925050
  H      -2.340062     -0.312137      9.249878
  C      -1.437788      3.283319     -1.494240
  C      -1.850279      1.835613     -1.413893
  O      -1.646984      1.082005     -2.362254
  C      -2.524269      1.300577     -0.178779
  C      -2.986368     -0.023190     -0.248291
  C      -3.631640     -0.655321      0.810415
  O      -4.029798     -1.949509      0.645362
  C      -3.822278      0.051295      2.021270
  C      -4.422951     -0.645205      3.254058
  O      -5.450068     -1.565694      2.856134
  C      -3.377064     -1.420413      4.033124
  C      -3.372668      1.369725      2.094379
  C      -2.734655      2.006842      1.025195
  O      -2.307440      3.305858      1.154575
  C      -8.128211      9.448149      3.853154
  C      -8.379249      7.998120      3.568868
  O      -9.434333      7.644525      3.005236
  C      -7.385897      6.977492      3.961195
  C      -6.154465      7.324256      4.537701
  C      -5.229503      6.360279      4.922973
  O      -4.034964      6.692595      5.488188
  C      -5.536575      4.979920      4.745297
  C      -4.657234      3.915341      5.180509
  O      -5.058797      2.705660      5.124297
  C      -3.279248      4.066388      5.703180
  C      -6.772837      4.632865      4.166728
  C      -7.692913      5.595972      3.764950
  O      -8.856983      5.202176      3.224143
  C     -11.811073      6.135810      5.828252
  C     -10.409704      6.515252      6.243105
  O     -10.065846      7.693038      6.220527
  C      -9.424489      5.468198      6.689940
  C      -8.280378      5.962558      7.325113
  C      -7.251395      5.132603      7.762834
  O      -6.176291      5.690162      8.352720
  C      -7.353285      3.726656      7.533596
  C      -6.215338      2.873572      7.865159
  O      -5.203580      3.342927      8.429162
  C      -6.213931      1.391556      7.471978
  C      -8.509477      3.228459      6.907676
  C      -9.542572      4.063345      6.490442
  O     -10.585469      3.432217      5.881179
  H      -2.288241      3.946793     -1.282197
  H      -1.039188      3.478988     -2.495618
  H      -0.675738      3.509984     -0.734363
  H      -2.827733     -0.567214     -1.180465
  H      -4.678804     -2.134978      1.370041
  H      -3.875396     -2.292421      4.498135
  H      -2.580589     -1.799982      3.371887
  H      -3.504640      1.925042      3.028771
  H      -2.545916      3.613884      2.047459
  H      -8.043331      9.603722      4.939375
  H      -7.189494      9.788835      3.391644
  H      -8.963856     10.040266      3.466910
  H      -5.913058      8.376537      4.699510
  H      -3.992504      7.660572      5.600767
  H      -2.672700      4.717612      5.044230
  H      -3.330924      4.614041      6.666161
  H      -7.027331      3.583818      4.034846
  H      -9.333159      6.072938      2.991079
  H     -11.796517      5.711784      4.806876
  H     -12.274026      5.413373      6.518001
  H     -12.426141      7.041600      5.786043
  H      -8.195514      7.039635      7.469564
  H      -5.568597      4.916062      8.569539
  H      -6.768744      1.256634      6.537134
  H      -6.777445      0.837411      8.247767
  H      -8.629563      2.161694      6.720354
  H     -11.232471      4.079357      5.547747
  N      -4.978347      0.312419      4.209830
  N      -6.172421      0.815674      3.647963
  H      -6.237605     -0.983350      2.754506
  H      -6.779745      1.169671      4.385959
  H      -5.976874      1.590871      2.998955
97
Coordinates from ORCA-job orca E -6716.370363620853
  N      -2.822021     -0.528207      5.034564
  Mo     -3.802464      1.096066      5.705473
  N      -4.874845      0.843229      7.328687
  C      -4.283045      0.432006      8.601718
  C      -2.947840     -0.219751      8.323200
  N      -2.231567      0.582875      7.295308
  C      -1.123962     -0.201098      6.691355
  C      -1.726068     -1.186132      5.727707
  C      -1.696336      1.861411      7.847283
  C      -1.487549      2.795243      6.672913
  N      -2.724438      2.765027      5.885704
  H      -0.964145     -1.528269      5.005687
  H      -2.095772     -2.095529      6.241676
  H      -0.473778      0.496519      6.150568
  H      -0.531006     -0.686425      7.483023
  H      -1.279024      3.812584      7.037744
  H      -0.625005      2.497676      6.054815
  H      -2.451994      2.291209      8.517309
  H      -0.776706      1.665191      8.424137
  H      -4.948110     -0.286718      9.111827
  H      -4.178663      1.304168      9.268802
  H      -3.101375     -1.222550      7.903859
  H      -2.333188     -0.310337      9.233428
  C      -1.357584      3.210115     -1.519339
  C      -1.812529      1.775124     -1.440073
  O      -1.631833      1.016121     -2.388604
  C      -2.497490      1.258810     -0.202878
  C      -2.973707     -0.060127     -0.261855
  C      -3.628502     -0.676761      0.800450
  O      -4.036942     -1.968620      0.644296
  C      -3.815406      0.042126      2.004643
  C      -4.424040     -0.638155      3.243220
  O      -5.455352     -1.556949      2.851831
  C      -3.384616     -1.412319      4.031036
  C      -3.351441      1.356418      2.066755
  C      -2.703366      1.977586      0.994553
  O      -2.262953      3.273359      1.114283
  C      -8.197836      9.435563      3.885213
  C      -8.432212      7.985727      3.584292
  O      -9.482282      7.627235      3.014270
  C      -7.436117      6.970055      3.981628
  C      -6.216358      7.322510      4.579323
  C      -5.285947      6.363884      4.964598
  O      -4.102333      6.702179      5.549108
  C      -5.576122      4.982516      4.767252
  C      -4.688170      3.922320      5.195124
  O      -5.079471      2.709486      5.130073
  C      -3.310975      4.080681      5.717236
  C      -6.801732      4.629564      4.169330
  C      -7.725824      5.587673      3.764850
  O      -8.876579      5.188011      3.200188
  C     -11.754518      6.186625      5.799505
  C     -10.365749      6.550325      6.268172
  O     -10.016590      7.726423      6.280527
  C      -9.398416      5.489240      6.722301
  C      -8.253924      5.968482      7.368145
  C      -7.233755      5.126639      7.803620
  O      -6.157380      5.670720      8.403483
  C      -7.344847      3.723670      7.559841
  C      -6.211074      2.860719      7.879245
  O      -5.194804      3.319051      8.444619
  C      -6.215560      1.384308      7.465324
  C      -8.503819      3.239939      6.927570
  C      -9.529314      4.086563      6.514993
  O     -10.578062      3.468029      5.902970
  H      -2.190907      3.898142     -1.317872
  H      -0.942835      3.391876     -2.516782
  H      -0.598063      3.415985     -0.751113
  H      -2.817980     -0.614420     -1.188525
  H      -4.684800     -2.145985      1.373554
  H      -3.890916     -2.273902      4.506333
  H      -2.591708     -1.805936      3.373683
  H      -3.481114      1.923135      2.994418
  H      -2.498455      3.589642      2.005140
  H      -8.119461      9.583670      4.973108
  H      -7.260063      9.789718      3.432041
  H      -9.037092     10.023015      3.499645
  H      -5.988157      8.375254      4.756736
  H      -4.072622      7.669006      5.675236
  H      -2.711242      4.740649      5.060690
  H      -3.364504      4.621609      6.683819
  H      -7.043843      3.579678      4.021769
  H      -9.357383      6.056275      2.966943
  H     -11.707400      5.751400      4.784282
  H     -12.253879      5.478409      6.479083
  H     -12.355064      7.100242      5.727542
  H      -8.160518      7.043839      7.520321
  H      -5.555805      4.890077      8.614493
  H      -6.768542      1.265785      6.527086
  H      -6.783549      0.821674      8.231786
  H      -8.632312      2.175662      6.731247
  H     -11.221095      4.122685      5.576587
  N      -4.972935      0.331515      4.186308
  N      -6.158123      0.841557      3.612456
  H      -6.243490     -0.957589      2.734419
  H      -6.760837      1.214723      4.344650
  H      -5.952887      1.605506      2.953243
97
Coordinates from ORCA-job orca E -6716.370446618957
  N      -2.826896     -0.536599      5.036990
  Mo     -3.801939      1.092477      5.704567
  N      -4.874161      0.851014      7.329918
  C      -4.283096      0.441997      8.603910
  C      -2.951033     -0.216546      8.326549
  N      -2.232016      0.578464      7.294725
  C      -1.127684     -0.212182      6.693277
  C      -1.733281     -1.197215      5.731757
  C      -1.690916      1.856852      7.841260
  C      -1.478711      2.785161      6.663131
  N      -2.716197      2.757275      5.876900
  H      -0.972479     -1.543320      5.010516
  H      -2.106314     -2.104376      6.247323
  H      -0.474586      0.481325      6.150756
  H      -0.536741     -0.697566      7.486438
  H      -1.265718      3.802894      7.024306
  H      -0.617742      2.481795      6.045678
  H      -2.444316      2.292641      8.509905
  H      -0.771791      1.659075      8.418395
  H      -4.950664     -0.272654      9.116516
  H      -4.175030      1.315618      9.268484
  H      -3.109406     -1.220339      7.911443
  H      -2.335828     -0.306107      9.236514
  C      -1.358160      3.228116     -1.498892
  C      -1.808206      1.791362     -1.423672
  O      -1.624757      1.035849     -2.374497
  C      -2.494620      1.269713     -0.189535
  C      -2.972239     -0.048501     -0.255659
  C      -3.628956     -0.669380      0.802884
  O      -4.040661     -1.959478      0.640027
  C      -3.815994      0.043794      2.010408
  C      -4.426669     -0.641479      3.244946
  O      -5.457964     -1.558144      2.848718
  C      -3.388920     -1.419136      4.031906
  C      -3.351242      1.357326      2.079693
  C      -2.701461      1.983000      1.011034
  O      -2.260167      3.277744      1.137474
  C      -8.182428      9.439680      3.892787
  C      -8.415827      7.991164      3.586060
  O      -9.464531      7.634161      3.012585
  C      -7.417404      6.974819      3.975438
  C      -6.193691      7.324828      4.566405
  C      -5.263977      6.363942      4.947951
  O      -4.076817      6.699346      5.526826
  C      -5.559263      4.983171      4.753741
  C      -4.674884      3.920587      5.183304
  O      -5.071279      2.709351      5.122415
  C      -3.296926      4.074915      5.704502
  C      -6.788144      4.633054      4.161213
  C      -7.711503      5.593405      3.760658
  O      -8.867298      5.197049      3.204065
  C     -11.794250      6.164047      5.832474
  C     -10.394773      6.535001      6.261682
  O     -10.044354      7.710839      6.243016
  C      -9.417233      5.481532      6.711674
  C      -8.264747      5.970898      7.335421
  C      -7.237127      5.136492      7.767511
  O      -6.152658      5.690107      8.343681
  C      -7.348976      3.730384      7.543701
  C      -6.210934      2.873154      7.863824
  O      -5.193823      3.338613      8.421631
  C      -6.214958      1.392605      7.464756
  C      -8.514440      3.236734      6.931465
  C      -9.547061      4.076154      6.521776
  O     -10.600971      3.447916      5.928827
  H      -2.193545      3.912745     -1.294447
  H      -0.945135      3.414366     -2.496213
  H      -0.598368      3.434361     -0.731018
  H      -2.816441     -0.598155     -1.185044
  H      -4.691803     -2.137435      1.365530
  H      -3.896050     -2.281432      4.505259
  H      -2.595920     -1.812083      3.374345
  H      -3.481024      1.918865      3.010645
  H      -2.497063      3.590421      2.029192
  H      -8.106303      9.582087      4.981557
  H      -7.244187      9.796445      3.442543
  H      -9.021557     10.028271      3.508709
  H      -5.962235      8.377066      4.742449
  H      -4.043572      7.666203      5.651598
  H      -2.694520      4.730648      5.046159
  H      -3.348166      4.618765      6.669566
  H      -7.033962      3.583708      4.016231
  H      -9.347465      6.066702      2.975391
  H     -11.770783      5.713640      4.822956
  H     -12.276966      5.465969      6.534157
  H     -12.396802      7.076324      5.760655
  H      -8.171439      7.048186      7.473109
  H      -5.545477      4.913610      8.553416
  H      -6.770363      1.264366      6.529305
  H      -6.780395      0.836864      8.238091
  H      -8.643168      2.169889      6.750104
  H     -11.249085      4.096968      5.601331
  N      -4.978554      0.325146      4.191227
  N      -6.164139      0.835686      3.618535
  H      -6.243457     -0.963823      2.738589
  H      -6.768583      1.205374      4.351073
  H      -5.958655      1.601778      2.961741
97
Coordinates from ORCA-job orca E -6716.370390053449
  N      -2.824000     -0.540600      5.041950
  Mo     -3.797979      1.089822      5.708360
  N      -4.871365      0.856181      7.334481
  C      -4.282536      0.445613      8.608867
  C      -2.951757     -0.215831      8.332844
  N      -2.230380      0.575352      7.299700
  C      -1.126482     -0.218196      6.701173
  C      -1.732048     -1.202561      5.738911
  C      -1.687398      1.854311      7.843214
  C      -1.471431      2.779181      6.662573
  N      -2.707749      2.751988      5.874658
  H      -0.970426     -1.549536      5.018981
  H      -2.107129     -2.109274      6.253813
  H      -0.470884      0.473689      6.159625
  H      -0.538069     -0.704026      7.495974
  H      -1.256977      3.797235      7.022089
  H      -0.610037      2.472865      6.047148
  H      -2.440809      2.293659      8.509460
  H      -0.769417      1.656508      8.422176
  H      -4.952018     -0.268252      9.120143
  H      -4.173825      1.318410      9.274472
  H      -3.111986     -1.220050      7.919430
  H      -2.337025     -0.304999      9.243191
  C      -1.407021      3.255648     -1.497542
  C      -1.829987      1.810987     -1.416816
  O      -1.633729      1.056102     -2.365619
  C      -2.509666      1.281581     -0.182304
  C      -2.974859     -0.041172     -0.249427
  C      -3.625643     -0.668557      0.808770
  O      -4.026832     -1.961995      0.645444
  C      -3.818859      0.042124      2.016820
  C      -4.424435     -0.648717      3.250182
  O      -5.453535     -1.567666      2.854083
  C      -3.382644     -1.423240      4.034994
  C      -3.366762      1.359820      2.087284
  C      -2.723148      1.992180      1.018678
  O      -2.294385      3.290965      1.145479
  C      -8.162915      9.441884      3.891975
  C      -8.403566      7.993444      3.591675
  O      -9.458497      7.637922      3.028826
  C      -7.404048      6.975340      3.974254
  C      -6.172274      7.323995      4.548951
  C      -5.242912      6.361545      4.927483
  O      -4.049186      6.695170      5.493514
  C      -5.545615      4.980991      4.744392
  C      -4.663249      3.917492      5.175938
  O      -5.063214      2.707269      5.119736
  C      -3.284563      4.070359      5.696154
  C      -6.782170      4.632152      4.167618
  C      -7.706844      5.593698      3.773011
  O      -8.872487      5.198162      3.236904
  C     -11.792004      6.155943      5.807594
  C     -10.397777      6.531691      6.249021
  O     -10.057201      7.710696      6.251942
  C      -9.416757      5.480052      6.694732
  C      -8.277004      5.968740      7.342072
  C      -7.251255      5.135101      7.780110
  O      -6.181367      5.687351      8.384396
  C      -7.351490      3.731147      7.538113
  C      -6.214134      2.876036      7.866572
  O      -5.201411      3.343458      8.430460
  C      -6.213411      1.395438      7.467293
  C      -8.504316      3.238066      6.902134
  C      -9.534672      4.076552      6.484928
  O     -10.575568      3.449828      5.867823
  H      -2.253907      3.925310     -1.290785
  H      -1.002259      3.446924     -2.497286
  H      -0.647238      3.478194     -0.734158
  H      -2.814538     -0.588367     -1.179467
  H      -4.678590     -2.144050      1.368280
  H      -3.885036     -2.289488      4.506329
  H      -2.588187     -1.810948      3.376114
  H      -3.501647      1.918797      3.019163
  H      -2.535163      3.601889      2.036752
  H      -8.077532      9.585704      4.979746
  H      -7.227490      9.794681      3.432775
  H      -9.003592     10.032052      3.513762
  H      -5.934808      8.376326      4.716163
  H      -4.010526      7.662593      5.611921
  H      -2.680298      4.722201      5.035593
  H      -3.334770      4.618210      6.658990
  H      -7.034161      3.582826      4.033363
  H      -9.353538      6.068206      3.011568
  H     -11.760967      5.736479      4.784770
  H     -12.266832      5.430793      6.486583
  H     -12.405723      7.062359      5.760343
  H      -8.193283      7.044526      7.496332
  H      -5.577619      4.910820      8.603555
  H      -6.767644      1.265382      6.531368
  H      -6.778294      0.838606      8.240174
  H      -8.623612      2.172733      6.706088
  H     -11.221948      4.099275      5.537536
  N      -4.977553      0.316356      4.200997
  N      -6.168710      0.820706      3.633925
  H      -6.239439     -0.985667      2.750606
  H      -6.775210      1.183030      4.368634
  H      -5.968766      1.590416      2.979611
97
Coordinates from ORCA-job orca E -6716.370450996069
  N      -2.821674     -0.537903      5.042048
  Mo     -3.798552      1.089727      5.710211
  N      -4.873911      0.852242      7.334381
  C      -4.286248      0.440980      8.609135
  C      -2.954689     -0.219350      8.334033
  N      -2.232613      0.574141      7.303250
  C      -1.127425     -0.217784      6.704891
  C      -1.730976     -1.200752      5.739879
  C      -1.691414      1.852545      7.849836
  C      -1.474733      2.779578      6.671228
  N      -2.710033      2.752705      5.881683
  H      -0.968017     -1.546529      5.020785
  H      -2.106953     -2.108292      6.252636
  H      -0.471280      0.475275      6.165520
  H      -0.540053     -0.704761      7.499728
  H      -1.261532      3.797229      7.032591
  H      -0.612323      2.474921      6.056403
  H      -2.446045      2.290093      8.515910
  H      -0.774021      1.654365      8.429593
  H      -4.955933     -0.273614      9.119101
  H      -4.178727      1.313375      9.275445
  H      -3.113697     -1.223006      7.918752
  H      -2.341170     -0.309610      9.245086
  C      -1.402519      3.253625     -1.504204
  C      -1.832938      1.811098     -1.424635
  O      -1.636959      1.054819     -2.372372
  C      -2.510989      1.283300     -0.188537
  C      -2.979355     -0.038332     -0.254256
  C      -3.628667     -0.664307      0.805765
  O      -4.032294     -1.957103      0.643789
  C      -3.817189      0.046842      2.014252
  C      -4.421492     -0.643054      3.249049
  O      -5.449999     -1.563086      2.853284
  C      -3.378637     -1.418216      4.032105
  C      -3.361386      1.363445      2.083408
  C      -2.719133      1.994257      1.013142
  O      -2.286152      3.291800      1.139045
  C      -8.152595      9.445401      3.876622
  C      -8.396483      7.996565      3.580372
  O      -9.448796      7.643012      3.011345
  C      -7.400834      6.977059      3.969604
  C      -6.172433      7.325115      4.551880
  C      -5.245006      6.362474      4.934538
  O      -4.053506      6.696033      5.505432
  C      -5.546747      4.981988      4.749091
  C      -4.664915      3.918207      5.181215
  O      -5.063873      2.707773      5.122195
  C      -3.287211      4.070967      5.703874
  C      -6.780063      4.633546      4.165045
  C      -7.702143      5.595364      3.764839
  O      -8.862881      5.199854      3.218254
  C     -11.803146      6.150293      5.828826
  C     -10.403526      6.525632      6.253453
  O     -10.058337      7.703127      6.239054
  C      -9.421788      5.475194      6.700701
  C      -8.274942      5.966725      7.333112
  C      -7.246948      5.134502      7.768631
  O      -6.169519      5.689760      8.356382
  C      -7.352362      3.728757      7.539180
  C      -6.214140      2.873640      7.864536
  O      -5.198675      3.341257      8.423415
  C      -6.215371      1.392748      7.466789
  C      -8.511903      3.233121      6.917423
  C      -9.544603      4.070303      6.503535
  O     -10.591723      3.440921      5.899880
  H      -2.245735      3.927485     -1.296200
  H      -0.997214      3.443782     -2.503948
  H      -0.641192      3.471222     -0.740936
  H      -2.822481     -0.586134     -1.184539
  H      -4.680826     -2.138905      1.370286
  H      -3.880170     -2.286344      4.500783
  H      -2.583146     -1.802896      3.372644
  H      -3.492271      1.922967      3.015410
  H      -2.523111      3.602890      2.031295
  H      -8.070787      9.593502      4.964141
  H      -7.214238      9.793467      3.419825
  H      -8.989830     10.036842      3.492786
  H      -5.935505      8.377370      4.720440
  H      -4.015318      7.663456      5.624192
  H      -2.682248      4.723513      5.044661
  H      -3.339034      4.618068      6.667089
  H      -7.030705      3.584318      4.027490
  H      -9.341853      6.070024      2.988252
  H     -11.782882      5.716951      4.811604
  H     -12.275457      5.436692      6.521667
  H     -12.413216      7.058813      5.774864
  H      -8.187136      7.043681      7.476775
  H      -5.563158      4.914239      8.572074
  H      -6.769586      1.262986      6.530840
  H      -6.781136      0.837065      8.239874
  H      -8.635208      2.166535      6.730914
  H     -11.238981      4.089169      5.569048
  N      -4.974702      0.318385      4.199569
  N      -6.165413      0.823637      3.632578
  H      -6.236774     -0.975878      2.746875
  H      -6.772174      1.183633      4.368128
  H      -5.966330      1.595416      2.980560
97
Coordinates from ORCA-job orca E -6716.370417396550
  N      -2.827807     -0.535032      5.034384
  Mo     -3.803880      1.093769      5.701195
  N      -4.875153      0.850308      7.326780
  C      -4.282811      0.442571      8.600648
  C      -2.949751     -0.214008      8.322887
  N      -2.232200      0.582042      7.290729
  C      -1.127553     -0.207562      6.688631
  C      -1.733285     -1.194105      5.728836
  C      -1.692253      1.860932      7.837126
  C      -1.482081      2.789407      6.658953
  N      -2.720282      2.760132      5.873871
  H      -0.972913     -1.540739      5.007363
  H      -2.105230     -2.100838      6.245939
  H      -0.475884      0.486214      6.144721
  H      -0.535185     -0.691734      7.481461
  H      -1.269784      3.807452      7.019635
  H      -0.621390      2.486762      6.040745
  H      -2.445730      2.295712      8.506352
  H      -0.772484      1.664051      8.413539
  H      -4.949108     -0.272650      9.114083
  H      -4.175454      1.316844      9.264481
  H      -3.106796     -1.218070      7.907934
  H      -2.334159     -0.302704      9.232667
  C      -1.337720      3.211958     -1.501270
  C      -1.795301      1.777567     -1.426457
  O      -1.619942      1.022521     -2.379156
  C      -2.485370      1.259595     -0.192763
  C      -2.966134     -0.057460     -0.257690
  C      -3.626021     -0.675421      0.800666
  O      -4.040037     -1.964818      0.638586
  C      -3.813380      0.039915      2.006875
  C      -4.426925     -0.641973      3.241960
  O      -5.459001     -1.558152      2.846327
  C      -3.391500     -1.419459      4.031874
  C      -3.345493      1.352462      2.074846
  C      -2.692452      1.975109      1.006475
  O      -2.248510      3.269110      1.131820
  C      -8.200109      9.436639      3.905081
  C      -8.430599      7.988059      3.596114
  O      -9.481056      7.629131      3.027011
  C      -7.429959      6.973092      3.982912
  C      -6.206286      7.324210      4.573321
  C      -5.274433      6.364267      4.952015
  O      -4.087373      6.700714      5.530512
  C      -5.567507      4.983324      4.755588
  C      -4.680953      3.921470      5.182444
  O      -5.075880      2.709779      5.121175
  C      -3.302548      4.077129      5.701885
  C      -6.796368      4.632158      4.163507
  C      -7.721717      5.591642      3.765521
  O      -8.877216      5.194543      3.208810
  C     -11.781172      6.175940      5.821904
  C     -10.386646      6.544136      6.269325
  O     -10.036467      7.720129      6.262555
  C      -9.412714      5.487453      6.720010
  C      -8.261491      5.973185      7.348927
  C      -7.235527      5.136266      7.779963
  O      -6.151802      5.686769      8.360499
  C      -7.347792      3.731199      7.549761
  C      -6.210039      2.872251      7.866165
  O      -5.193725      3.334481      8.428160
  C      -6.215388      1.392941      7.462411
  C      -8.512677      3.240905      6.933759
  C      -9.543828      4.082815      6.525319
  O     -10.597647      3.457527      5.929161
  H      -2.169850      3.900957     -1.298229
  H      -0.922162      3.395920     -2.497965
  H      -0.578204      3.414158     -0.732069
  H      -2.810140     -0.608919     -1.185990
  H      -4.691791     -2.141264      1.364259
  H      -3.900841     -2.278906      4.507927
  H      -2.599178     -1.816126      3.375729
  H      -3.475720      1.916058      3.004488
  H      -2.485406      3.583060      2.023105
  H      -8.119919      9.577564      4.993777
  H      -7.264635      9.796770      3.451779
  H      -9.042308     10.023663      3.525351
  H      -5.976622      8.376518      4.751285
  H      -4.056061      7.667332      5.657693
  H      -2.701797      4.733012      5.042122
  H      -3.352709      4.621484      6.666667
  H      -7.040670      3.582671      4.016947
  H      -9.358847      6.063839      2.981964
  H     -11.746249      5.723219      4.813852
  H     -12.274332      5.480604      6.519207
  H     -12.380726      7.089462      5.741523
  H      -8.167560      7.049883      7.490783
  H      -5.545219      4.909054      8.567458
  H      -6.769961      1.268986      6.525841
  H      -6.782503      0.835210      8.233106
  H      -8.641991      2.174854      6.748011
  H     -11.245352      4.108231      5.604088
  N      -4.978234      0.328043      4.185367
  N      -6.161440      0.840476      3.609441
  H      -6.244705     -0.960052      2.731494
  H      -6.765660      1.213234      4.340603
  H      -5.953351      1.605088      2.951742
97
Coordinates from ORCA-job orca E -6716.370462057375
  N      -2.824880     -0.537370      5.038532
  Mo     -3.801089      1.091065      5.706021
  N      -4.874295      0.851684      7.331205
  C      -4.284345      0.442030      8.605479
  C      -2.952334     -0.216964      8.328992
  N      -2.232352      0.577225      7.297202
  C      -1.127609     -0.213953      6.697192
  C      -1.732438     -1.198589      5.734798
  C      -1.691396      1.855917      7.843231
  C      -1.477703      2.783314      6.664532
  N      -2.714482      2.755439      5.877271
  H      -0.970772     -1.544957      5.014591
  H      -2.106624     -2.105652      6.249707
  H      -0.473455      0.479244      6.155565
  H      -0.537941     -0.699612      7.491136
  H      -1.264669      3.801165      7.025397
  H      -0.616224      2.479328      6.048073
  H      -2.445330      2.292522      8.510725
  H      -0.772860      1.658345      8.421378
  H      -4.952540     -0.272687      9.117196
  H      -4.176591      1.315293      9.270596
  H      -3.110773     -1.220889      7.914187
  H      -2.337671     -0.306394      9.239344
  C      -1.373922      3.237234     -1.500188
  C      -1.816560      1.798242     -1.423726
  O      -1.628501      1.042720     -2.373650
  C      -2.499940      1.273936     -0.189040
  C      -2.973072     -0.045928     -0.255040
  C      -3.627150     -0.669044      0.803791
  O      -4.034790     -1.960467      0.641173
  C      -3.815986      0.043454      2.011440
  C      -4.424429     -0.643544      3.245913
  O      -5.454432     -1.561805      2.849920
  C      -3.384916     -1.419698      4.032084
  C      -3.355627      1.358500      2.080694
  C      -2.708479      1.986400      1.011718
  O      -2.271500      3.282608      1.137921
  C      -8.174583      9.440821      3.889693
  C      -8.411589      7.992198      3.586563
  O      -9.462338      7.636151      3.016195
  C      -7.413741      6.974822      3.975046
  C      -6.187700      7.324254      4.561470
  C      -5.258379      6.362789      4.942519
  O      -4.069116      6.697585      5.517360
  C      -5.556093      4.982114      4.751762
  C      -4.672159      3.919145      5.181478
  O      -5.069440      2.708209      5.121543
  C      -3.293916      4.073146      5.702190
  C      -6.787282      4.632446      4.163859
  C      -7.710741      5.593248      3.764520
  O      -8.869084      5.197115      3.213214
  C     -11.792455      6.161755      5.824203
  C     -10.395362      6.534308      6.259557
  O     -10.048609      7.711362      6.249792
  C      -9.416892      5.481285      6.708323
  C      -8.267441      5.970518      7.337820
  C      -7.240327      5.136322      7.771497
  O      -6.159717      5.689585      8.355300
  C      -7.349423      3.730705      7.543229
  C      -6.211532      2.873871      7.864993
  O      -5.194225      3.340032      8.421772
  C      -6.215041      1.393468      7.465324
  C      -8.511933      3.237151      6.925411
  C      -9.544051      4.076321      6.513934
  O     -10.595279      3.448320      5.916030
  H      -2.212480      3.917757     -1.295052
  H      -0.963014      3.425034     -2.498088
  H      -0.614157      3.447750     -0.733410
  H      -2.816037     -0.594907     -1.184612
  H      -4.685078     -2.140278      1.366742
  H      -3.889957     -2.283855      4.504265
  H      -2.590947     -1.809918      3.374065
  H      -3.486922      1.919406      3.011823
  H      -2.508978      3.594588      2.029728
  H      -8.094755      9.584877      4.977932
  H      -7.237176      9.794998      3.435661
  H      -9.013895     10.030211      3.507250
  H      -5.954131      8.376536      4.734445
  H      -4.034139      7.664626      5.640196
  H      -2.691094      4.727131      5.042415
  H      -3.344575      4.619146      6.666055
  H      -7.034978      3.583083      4.022056
  H      -9.349279      6.066952      2.984947
  H     -11.765074      5.719729      4.811020
  H     -12.273993      5.456053      6.518998
  H     -12.398239      7.072327      5.758251
  H      -8.176547      7.047463      7.479671
  H      -5.553998      4.912961      8.568707
  H      -6.769861      1.266050      6.529379
  H      -6.781156      0.837324      8.237842
  H      -8.638480      2.170615      6.740695
  H     -11.243357      4.097384      5.588414
  N      -4.976883      0.321957      4.193504
  N      -6.164469      0.830160      3.622652
  H      -6.240352     -0.970758      2.740016
  H      -6.770488      1.195307      4.356250
  H      -5.961403      1.599080      2.968450
97
Coordinates from ORCA-job orca E -6716.370461500930
  N      -2.823570     -0.536560      5.039072
  Mo     -3.800254      1.091872      5.705786
  N      -4.874800      0.853354      7.330237
  C      -4.285940      0.443795      8.605031
  C      -2.953789     -0.215428      8.329743
  N      -2.232765      0.578230      7.298233
  C      -1.127736     -0.213464      6.699395
  C      -1.732008     -1.198057      5.736554
  C      -1.691845      1.856973      7.844174
  C      -1.476848      2.783681      6.665168
  N      -2.713059      2.755891      5.877038
  H      -0.969802     -1.544854      5.017137
  H      -2.107084     -2.104877      6.251253
  H      -0.472799      0.479389      6.158273
  H      -0.539011     -0.699150      7.494021
  H      -1.263695      3.801620      7.025714
  H      -0.615022      2.479069      6.049500
  H      -2.446170      2.294184      8.510824
  H      -0.773837      1.659335      8.423137
  H      -4.954640     -0.270813      9.116247
  H      -4.178659      1.317110      9.270166
  H      -3.112081     -1.219444      7.915089
  H      -2.339872     -0.304742      9.240612
  C      -1.374470      3.232441     -1.506676
  C      -1.815634      1.793141     -1.427622
  O      -1.627977      1.036482     -2.376724
  C      -2.498454      1.270251     -0.192016
  C      -2.971601     -0.049696     -0.256329
  C      -3.625319     -0.671578      0.803445
  O      -4.033047     -1.963193      0.642585
  C      -3.813773      0.042347      2.010290
  C      -4.422365     -0.643135      3.245504
  O      -5.452507     -1.561561      2.850147
  C      -3.383053     -1.418997      4.032360
  C      -3.353481      1.357505      2.077882
  C      -2.706639      1.984134      1.007967
  O      -2.269621      3.280491      1.132503
  C      -8.170904      9.443926      3.895486
  C      -8.410545      7.995531      3.593536
  O      -9.463631      7.640628      3.026726
  C      -7.411997      6.977332      3.978251
  C      -6.183943      7.326099      4.560872
  C      -5.254300      6.364127      4.939843
  O      -4.063409      6.698238      5.511674
  C      -5.553470      4.983610      4.750413
  C      -4.669744      3.920219      5.179563
  O      -5.067527      2.709441      5.119751
  C      -3.291582      4.073779      5.700604
  C      -6.786403      4.634557      4.165861
  C      -7.710494      5.595785      3.768995
  O      -8.870711      5.199911      3.221553
  C     -11.798449      6.159308      5.826661
  C     -10.401724      6.532689      6.262497
  O     -10.056445      7.710213      6.254961
  C      -9.421705      5.480051      6.708831
  C      -8.274369      5.969473      7.342022
  C      -7.246380      5.135948      7.774864
  O      -6.167788      5.689632      8.361990
  C      -7.352443      3.730777      7.542198
  C      -6.213691      2.874842      7.863514
  O      -5.198825      3.340413      8.425225
  C      -6.215891      1.394625      7.463065
  C      -8.512851      3.236962      6.920660
  C      -9.545635      4.075474      6.509460
  O     -10.593851      3.447398      5.906385
  H      -2.213449      3.912469     -1.301611
  H      -0.964847      3.419150     -2.505309
  H      -0.614037      3.444847     -0.741080
  H      -2.814857     -0.599754     -1.185313
  H      -4.683063     -2.142133      1.368699
  H      -3.888033     -2.283306      4.504328
  H      -2.588654     -1.808991      3.374728
  H      -3.484657      1.919508      3.008375
  H      -2.506756      3.593517      2.024037
  H      -8.087012      9.587947      4.983416
  H      -7.234786      9.797031      3.437953
  H      -9.010990     10.034142      3.516025
  H      -5.949271      8.378270      4.733068
  H      -4.027469      7.665279      5.634194
  H      -2.688131      4.726924      5.040532
  H      -3.342262      4.620554      6.663993
  H      -7.035287      3.585311      4.025385
  H      -9.351166      6.069910      2.994170
  H     -11.770855      5.719184      4.812635
  H     -12.279021      5.451805      6.520286
  H     -12.405324      7.069282      5.762503
  H      -8.185950      7.046113      7.487666
  H      -5.560776      4.913579      8.573861
  H      -6.769535      1.267542      6.526366
  H      -6.782807      0.837794      8.234500
  H      -8.636901      2.170780      6.732219
  H     -11.242199      4.096262      5.578890
  N      -4.974582      0.322435      4.192592
  N      -6.161960      0.830378      3.621016
  H      -6.238475     -0.971447      2.739842
  H      -6.768371      1.195603      4.354251
  H      -5.958602      1.599229      2.966829
97
Coordinates from ORCA-job orca E -6716.370463853192
  N      -2.824352     -0.537377      5.038845
  Mo     -3.800881      1.091133      5.705767
  N      -4.874780      0.852765      7.330679
  C      -4.285379      0.443295      8.605258
  C      -2.953374     -0.216035      8.329475
  N      -2.232738      0.577522      7.297630
  C      -1.127930     -0.214196      6.698455
  C      -1.732573     -1.198859      5.735974
  C      -1.691635      1.856294      7.843320
  C      -1.477150      2.783015      6.664240
  N      -2.713690      2.755212      5.876631
  H      -0.970625     -1.545747      5.016324
  H      -2.107469     -2.105623      6.250901
  H      -0.473229      0.478622      6.157009
  H      -0.538879     -0.699815      7.492880
  H      -1.263871      3.800951      7.024724
  H      -0.615564      2.478442      6.048220
  H      -2.445721      2.293486      8.510254
  H      -0.773395      1.658705      8.421934
  H      -4.953893     -0.271235      9.116827
  H      -4.177765      1.316661      9.270272
  H      -3.111875     -1.220086      7.914988
  H      -2.339091     -0.305282      9.240104
  C      -1.374453      3.235687     -1.502762
  C      -1.815589      1.796306     -1.425017
  O      -1.627581      1.040409     -2.374657
  C      -2.498684      1.272399     -0.190000
  C      -2.971599     -0.047579     -0.255405
  C      -3.625550     -0.670318      0.803720
  O      -4.033019     -1.961880      0.641764
  C      -3.814506      0.042713      2.011022
  C      -4.423172     -0.643700      3.245661
  O      -5.453214     -1.561966      2.849742
  C      -3.383929     -1.419807      4.032229
  C      -3.354371      1.357868      2.079715
  C      -2.707311      1.985369      1.010446
  O      -2.270525      3.281698      1.136044
  C      -8.172293      9.442469      3.892701
  C      -8.410682      7.993994      3.590046
  O      -9.462580      7.638606      3.021357
  C      -7.412568      6.976114      3.976625
  C      -6.185352      7.325114      4.560847
  C      -5.255865      6.363310      4.940637
  O      -4.065571      6.697680      5.513571
  C      -5.554491      4.982743      4.750620
  C      -4.670707      3.919437      5.179899
  O      -5.068422      2.708665      5.120084
  C      -3.292403      4.073059      5.700567
  C      -6.786702      4.633479      4.164665
  C      -7.710505      5.594578      3.766815
  O      -8.869998      5.198685      3.217829
  C     -11.796490      6.160129      5.826560
  C     -10.399328      6.533353      6.261084
  O     -10.053696      7.710758      6.252645
  C      -9.419734      5.480738      6.708383
  C      -8.271049      5.970335      7.339012
  C      -7.243279      5.136680      7.772131
  O      -6.163470      5.690392      8.357008
  C      -7.350949      3.731193      7.542286
  C      -6.212539      2.874909      7.863793
  O      -5.196012      3.341075      8.421977
  C      -6.215599      1.394497      7.464121
  C      -8.512666      3.237239      6.923319
  C      -9.545334      4.075890      6.512122
  O     -10.595314      3.447566      5.912393
  H      -2.213554      3.915513     -1.297526
  H      -0.964415      3.423202     -2.501074
  H      -0.614360      3.447528     -0.736671
  H      -2.814512     -0.596933     -1.184745
  H      -4.683267     -2.141403      1.367430
  H      -3.888973     -2.284069      4.504215
  H      -2.589654     -1.809881      3.374490
  H      -3.485837      1.919134      3.010610
  H      -2.507962      3.594046      2.027733
  H      -8.090310      9.586384      4.980793
  H      -7.235577      9.796124      3.436831
  H      -9.012023     10.032328      3.511900
  H      -5.951059      8.377327      4.733276
  H      -4.030015      7.664716      5.636268
  H      -2.689262      4.726311      5.040324
  H      -3.342800      4.619792      6.664008
  H      -7.035069      3.584185      4.023542
  H      -9.350436      6.068655      2.990418
  H     -11.769748      5.718839      4.813025
  H     -12.276865      5.453581      6.521310
  H     -12.403028      7.070282      5.761826
  H      -8.181406      7.047183      7.482368
  H      -5.557126      4.914119      8.569939
  H      -6.769896      1.267215      6.527839
  H      -6.782185      0.838231      8.236201
  H      -8.638038      2.170798      6.737262
  H     -11.243834      4.096356      5.585086
  N      -4.975752      0.321891      4.192823
  N      -6.163255      0.830037      3.621632
  H      -6.238823     -0.971151      2.739497
  H      -6.769937      1.194339      4.355120
  H      -5.960073      1.599536      2.968162
97
Coordinates from ORCA-job orca E -6716.370463734089
  N      -2.825112     -0.537196      5.038147
  Mo     -3.801404      1.091503      5.704983
  N      -4.874802      0.853069      7.330187
  C      -4.284891      0.444010      8.604672
  C      -2.952877     -0.215179      8.328605
  N      -2.232636      0.578296      7.296401
  C      -1.128043     -0.213512      6.696955
  C      -1.733094     -1.198490      5.735047
  C      -1.691387      1.857139      7.841756
  C      -1.477444      2.783703      6.662467
  N      -2.714369      2.755755      5.875454
  H      -0.971457     -1.545668      5.015205
  H      -2.107788     -2.105061      6.250461
  H      -0.473623      0.479184      6.155011
  H      -0.538617     -0.698882      7.491254
  H      -1.264011      3.801704      7.022674
  H      -0.616151      2.479040      6.046084
  H      -2.445242      2.294361      8.508934
  H      -0.772914      1.659640      8.420027
  H      -4.953113     -0.270474      9.116684
  H      -4.177148      1.317592      9.269367
  H      -3.111376     -1.219327      7.914356
  H      -2.338319     -0.304199      9.239069
  C      -1.367700      3.231690     -1.502182
  C      -1.812421      1.793361     -1.425388
  O      -1.624930      1.037222     -2.374936
  C      -2.496494      1.270265     -0.190562
  C      -2.970410     -0.049349     -0.255887
  C      -3.625332     -0.671369      0.803068
  O      -4.033736     -1.962633      0.641120
  C      -3.814302      0.042071      2.010131
  C      -4.423869     -0.643589      3.244762
  O      -5.454302     -1.561454      2.848906
  C      -3.385373     -1.419916      4.032128
  C      -3.353236      1.356912      2.078702
  C      -2.705139      1.983665      1.009629
  O      -2.267439      3.279699      1.135153
  C      -8.175117      9.442578      3.895438
  C      -8.413058      7.994132      3.592255
  O      -9.464870      7.638606      3.023478
  C      -7.414619      6.976406      3.978295
  C      -6.187526      7.325433      4.562765
  C      -5.257782      6.363673      4.942045
  O      -4.067541      6.698057      5.515084
  C      -5.556086      4.983124      4.751390
  C      -4.671947      3.919830      5.179986
  O      -5.069476      2.709006      5.120017
  C      -3.293394      4.073546      5.699935
  C      -6.788204      4.633847      4.165235
  C      -7.712164      5.594923      3.767698
  O      -8.871382      5.199083      3.218088
  C     -11.795723      6.160649      5.825472
  C     -10.399541      6.533972      6.263055
  O     -10.054183      7.711461      6.255919
  C      -9.420077      5.481190      6.710316
  C      -8.270868      5.970732      7.340052
  C      -7.242879      5.137051      7.772551
  O      -6.162473      5.690732      8.356371
  C      -7.350911      3.731541      7.543083
  C      -6.212293      2.875265      7.863822
  O      -5.195234      3.341604      8.420888
  C      -6.215543      1.394893      7.463948
  C      -8.513225      3.237587      6.925256
  C      -9.546143      4.076279      6.514729
  O     -10.596962      3.447835      5.916615
  H      -2.205555      3.913433     -1.298211
  H      -0.955643      3.418402     -2.499811
  H      -0.608384      3.441643     -0.734804
  H      -2.813360     -0.599020     -1.185048
  H      -4.684495     -2.141563      1.366508
  H      -3.891189     -2.283371      4.504750
  H      -2.591387     -1.811119      3.374720
  H      -3.484768      1.918541      3.009372
  H      -2.504898      3.592329      2.026739
  H      -8.092968      9.586149      4.983566
  H      -7.238608      9.796723      3.439516
  H      -9.015117     10.032290      3.515009
  H      -5.953523      8.377617      4.735758
  H      -4.032292      7.665024      5.638411
  H      -2.690760      4.726942      5.039351
  H      -3.343240      4.620183      6.663448
  H      -7.036296      3.584574      4.023494
  H      -9.351807      6.069066      2.990737
  H     -11.766811      5.717657      4.812765
  H     -12.277953      5.455412      6.520318
  H     -12.401818      7.070897      5.758058
  H      -8.180962      7.047612      7.483014
  H      -5.556002      4.914438      8.568801
  H      -6.769956      1.267939      6.527678
  H      -6.782115      0.838515      8.235957
  H      -8.638984      2.171094      6.739741
  H     -11.246141      4.096531      5.590427
  N      -4.976081      0.322726      4.191662
  N      -6.162898      0.831563      3.619627
  H      -6.239858     -0.970227      2.737498
  H      -6.769626      1.196490      4.352759
  H      -5.958798      1.600839      2.966183
97
Coordinates from ORCA-job orca E -6716.370464191305
  N      -2.825164     -0.537589      5.038062
  Mo     -3.801630      1.091194      5.704580
  N      -4.875152      0.853414      7.329816
  C      -4.285342      0.444537      8.604402
  C      -2.953379     -0.214844      8.328569
  N      -2.232965      0.578247      7.296186
  C      -1.128375     -0.213840      6.697116
  C      -1.733407     -1.198939      5.735342
  C      -1.691644      1.857216      7.841179
  C      -1.477502      2.783390      6.661596
  N      -2.714419      2.755394      5.874579
  H      -0.971688     -1.546436      5.015743
  H      -2.108368     -2.105315      6.250904
  H      -0.473783      0.478651      6.155120
  H      -0.539139     -0.699089      7.491629
  H      -1.263931      3.801458      7.021537
  H      -0.616227      2.478435      6.045336
  H      -2.445530      2.294744      8.508122
  H      -0.773247      1.659818      8.419606
  H      -4.953651     -0.269810      9.116496
  H      -4.177563      1.318223      9.268955
  H      -3.111947     -1.219099      7.914605
  H      -2.338890     -0.303666      9.239102
  C      -1.366906      3.231660     -1.501952
  C      -1.810973      1.793137     -1.425018
  O      -1.623535      1.037120     -2.374676
  C      -2.495246      1.269960     -0.190341
  C      -2.968939     -0.049737     -0.255760
  C      -3.624029     -0.671813      0.803049
  O      -4.032133     -1.963182      0.641119
  C      -3.813478      0.041653      2.010012
  C      -4.423393     -0.644022      3.244411
  O      -5.453746     -1.561803      2.848209
  C      -3.385194     -1.420428      4.032040
  C      -3.352652      1.356570      2.078684
  C      -2.704338      1.983370      1.009767
  O      -2.266900      3.279481      1.135345
  C      -8.175622      9.442352      3.896512
  C      -8.413663      7.993978      3.593064
  O      -9.465599      7.638619      3.024405
  C      -7.415141      6.976160      3.978687
  C      -6.187825      7.325156      4.562707
  C      -5.257907      6.363385      4.941528
  O      -4.067422      6.697750      5.514066
  C      -5.556263      4.982858      4.750865
  C      -4.672031      3.919503      5.179180
  O      -5.069656      2.708739      5.119251
  C      -3.293355      4.073183      5.698853
  C      -6.788572      4.633588      4.165132
  C      -7.712738      5.594670      3.768062
  O      -8.872173      5.198799      3.218960
  C     -11.796273      6.161361      5.826671
  C     -10.400054      6.534707      6.264084
  O     -10.054957      7.712277      6.257555
  C      -9.420387      5.481902      6.710878
  C      -8.270957      5.971429      7.340249
  C      -7.242762      5.137781      7.772295
  O      -6.162139      5.691484      8.355714
  C      -7.350856      3.732273      7.542833
  C      -6.212174      2.875942      7.863241
  O      -5.194915      3.342208      8.419982
  C      -6.215759      1.395544      7.463446
  C      -8.513375      3.238319      6.925417
  C      -9.546462      4.076994      6.515258
  O     -10.597385      3.448496      5.917405
  H      -2.205101      3.913034     -1.298124
  H      -0.954897      3.418445     -2.499587
  H      -0.607732      3.442094     -0.734568
  H      -2.811551     -0.599408     -1.184862
  H      -4.683026     -2.142149      1.366312
  H      -3.891170     -2.283827      4.504591
  H      -2.591075     -1.811731      3.374850
  H      -3.484559      1.918171      3.009316
  H      -2.504618      3.592115      2.026857
  H      -8.093016      9.585640      4.984640
  H      -7.239314      9.796616      3.440271
  H      -9.015789     10.032147      3.516580
  H      -5.953763      8.377334      4.735659
  H      -4.032189      7.664696      5.637566
  H      -2.690839      4.726383      5.037948
  H      -3.342934      4.620108      6.662212
  H      -7.036652      3.584305      4.023392
  H      -9.352874      6.068775      2.992126
  H     -11.767528      5.717885      4.814179
  H     -12.278463      5.456477      6.521930
  H     -12.402327      7.071610      5.758983
  H      -8.181078      7.048304      7.483264
  H      -5.555594      4.915204      8.567952
  H      -6.770090      1.268830      6.527090
  H      -6.782587      0.839283      8.235349
  H      -8.639176      2.171828      6.739935
  H     -11.246889      4.097128      5.591729
  N      -4.975889      0.322371      4.191029
  N      -6.162729      0.831139      3.618884
  H      -6.238957     -0.970488      2.736592
  H      -6.770113      1.194960      4.352034
  H      -5.958676      1.601152      2.966319
97
Coordinates from ORCA-job orca E -6716.370464034510
  N      -2.824882     -0.538737      5.038285
  Mo     -3.801910      1.090133      5.704075
  N      -4.875938      0.854374      7.329333
  C      -4.286652      0.445834      8.604259
  C      -2.954891     -0.214231      8.329209
  N      -2.233832      0.577739      7.296422
  C      -1.129227     -0.215224      6.698533
  C      -1.734079     -1.200453      5.736806
  C      -1.692265      1.857037      7.840430
  C      -1.477216      2.782002      6.659992
  N      -2.713950      2.754005      5.872707
  H      -0.971998     -1.548783      5.018003
  H      -2.110031     -2.106335      6.252516
  H      -0.473908      0.476659      6.156650
  H      -0.540792     -0.700322      7.493728
  H      -1.263169      3.800249      7.019152
  H      -0.615922      2.476044      6.044264
  H      -2.446293      2.295569      8.506549
  H      -0.774201      1.659849      8.419459
  H      -4.955377     -0.268084      9.116424
  H      -4.178773      1.319737      9.268511
  H      -3.113723     -1.218743      7.915955
  H      -2.340699     -0.302622      9.239989
  C      -1.367421      3.233815     -1.501290
  C      -1.809301      1.794628     -1.424170
  O      -1.620670      1.038804     -2.373753
  C      -2.493503      1.270729     -0.189773
  C      -2.966428     -0.049239     -0.255651
  C      -3.621457     -0.671884      0.802841
  O      -4.028805     -1.963474      0.640617
  C      -3.811727      0.041238      2.009884
  C      -4.421841     -0.644991      3.243803
  O      -5.451930     -1.562754      2.846952
  C      -3.383866     -1.421475      4.031614
  C      -3.351648      1.356386      2.079033
  C      -2.703325      1.983738      1.010437
  O      -2.266545      3.280022      1.136430
  C      -8.174252      9.442283      3.896711
  C      -8.413486      7.993832      3.594579
  O      -9.466408      7.638608      3.027666
  C      -7.414683      6.975808      3.978935
  C      -6.186275      7.324594      4.560757
  C      -5.256141      6.362610      4.938529
  O      -4.064550      6.696767      5.508877
  C      -5.555418      4.982140      4.748998
  C      -4.671246      3.918490      5.176885
  O      -5.069460      2.707968      5.117444
  C      -3.292252      4.071878      5.695881
  C      -6.788740      4.633067      4.165321
  C      -7.713169      5.594357      3.769321
  O      -8.873642      5.198750      3.222276
  C     -11.799267      6.161727      5.830532
  C     -10.402420      6.535280      6.265704
  O     -10.057914      7.713030      6.259716
  C      -9.422036      5.482699      6.711502
  C      -8.272334      5.972537      7.340191
  C      -7.243584      5.139240      7.771528
  O      -6.162828      5.693241      8.354464
  C      -7.351380      3.733717      7.542078
  C      -6.212307      2.877633      7.861813
  O      -5.194718      3.344088      8.417742
  C      -6.216316      1.397104      7.462447
  C      -8.514140      3.239413      6.925450
  C      -9.547753      4.077753      6.515885
  O     -10.598587      3.448829      5.918357
  H      -2.206653      3.913918     -1.297458
  H      -0.955848      3.421120     -2.499007
  H      -0.608464      3.445585     -0.734064
  H      -2.808475     -0.598582     -1.184848
  H      -4.680097     -2.142722      1.365300
  H      -3.889752     -2.285333      4.503423
  H      -2.589159     -1.812162      3.374759
  H      -3.484125      1.917576      3.009822
  H      -2.504618      3.592365      2.027946
  H      -8.089086      9.586096      4.984564
  H      -7.238878      9.795952      3.438088
  H      -9.015078     10.032167      3.518384
  H      -5.951516      8.376760      4.732817
  H      -4.028816      7.663730      5.632100
  H      -2.689779      4.724168      5.033999
  H      -3.341122      4.619901      6.658638
  H      -7.037402      3.583775      4.024523
  H      -9.354431      6.068830      2.996051
  H     -11.772185      5.717538      4.818315
  H     -12.280321      5.457317      6.527100
  H     -12.405477      7.071898      5.763268
  H      -8.182844      7.049424      7.483344
  H      -5.556103      4.917125      8.566670
  H      -6.770355      1.270721      6.525868
  H      -6.783740      0.841151      8.234122
  H      -8.639696      2.172884      6.740025
  H     -11.248887      4.097120      5.593589
  N      -4.975196      0.320929      4.190298
  N      -6.162587      0.829064      3.618524
  H      -6.236627     -0.971671      2.735422
  H      -6.771729      1.189057      4.352130
  H      -5.959476      1.601561      2.968693
97
Coordinates from ORCA-job orca E -6716.370464632602
  N      -2.824439     -0.539443      5.038527
  Mo     -3.802099      1.089217      5.704004
  N      -4.876599      0.854370      7.329114
  C      -4.287792      0.445865      8.604270
  C      -2.956048     -0.214435      8.329769
  N      -2.234600      0.577154      7.296978
  C      -1.129769     -0.216054      6.699812
  C      -1.734194     -1.201293      5.737831
  C      -1.693201      1.856690      7.840632
  C      -1.477577      2.781148      6.659848
  N      -2.714034      2.753058      5.872135
  H      -0.971711     -1.549834      5.019559
  H      -2.110643     -2.107050      6.253398
  H      -0.474045      0.475666      6.158216
  H      -0.541851     -0.701110      7.495413
  H      -1.263483      3.799487      7.018721
  H      -0.616105      2.474815      6.044557
  H      -2.447498      2.295593      8.506199
  H      -0.775396      1.659727      8.420149
  H      -4.956796     -0.267899      9.116291
  H      -4.179995      1.319814      9.268475
  H      -3.114857     -1.219047      7.916738
  H      -2.342138     -0.302644      9.240760
  C      -1.369284      3.236629     -1.500867
  C      -1.808862      1.796744     -1.423585
  O      -1.619049      1.041143     -2.373115
  C      -2.492908      1.272063     -0.189446
  C      -2.964703     -0.048304     -0.255650
  C      -3.619444     -0.671634      0.802604
  O      -4.025648     -1.963569      0.640177
  C      -3.810638      0.041158      2.009697
  C      -4.420628     -0.645773      3.243244
  O      -5.450129     -1.563909      2.845813
  C      -3.382435     -1.421970      4.031105
  C      -3.351702      1.356680      2.079165
  C      -2.703637      1.984715      1.010812
  O      -2.267971      3.281344      1.137093
  C      -8.173660      9.441311      3.895259
  C      -8.413576      7.992864      3.593666
  O      -9.466666      7.637980      3.026853
  C      -7.414929      6.974627      3.978019
  C      -6.186226      7.323479      4.559174
  C      -5.256009      6.361551      4.936878
  O      -4.064126      6.695805      5.506551
  C      -5.555486      4.981069      4.747928
  C      -4.671281      3.917430      5.175862
  O      -5.069643      2.706987      5.116668
  C      -3.292227      4.070886      5.694734
  C      -6.789111      4.631863      4.165003
  C      -7.713692      5.593072      3.769115
  O      -8.874491      5.197213      3.222982
  C     -11.799201      6.163317      5.832583
  C     -10.402241      6.536851      6.267378
  O     -10.057624      7.714565      6.261128
  C      -9.421675      5.484148      6.712460
  C      -8.271544      5.973747      7.340571
  C      -7.242712      5.140241      7.771308
  O      -6.161500      5.694020      8.353630
  C      -7.350946      3.734735      7.541927
  C      -6.212022      2.878309      7.861294
  O      -5.194133      3.344404      8.416952
  C      -6.216722      1.397769      7.461927
  C      -8.514104      3.240691      6.925856
  C      -9.547741      4.079253      6.516809
  O     -10.599025      3.450564      5.919835
  H      -2.209574      3.915417     -1.296983
  H      -0.958154      3.424511     -2.498659
  H      -0.610550      3.449698     -0.733785
  H      -2.806050     -0.597368     -1.184890
  H      -4.677052     -2.143348      1.364584
  H      -3.887958     -2.286462      4.502146
  H      -2.587140     -1.811775      3.374436
  H      -3.484896      1.917586      3.010019
  H      -2.506554      3.593391      2.028575
  H      -8.087737      9.585436      4.983006
  H      -7.238443      9.794482      3.435927
  H      -9.014499     10.031388      3.517262
  H      -5.951276      8.375688      4.730718
  H      -4.028295      7.662795      5.629532
  H      -2.689780      4.722868      5.032510
  H      -3.341026      4.619396      6.657217
  H      -7.037909      3.582505      4.024852
  H      -9.355592      6.067186      2.996935
  H     -11.772444      5.719244      4.820306
  H     -12.279966      5.458777      6.529225
  H     -12.405487      7.073458      5.765634
  H      -8.181801      7.050613      7.483724
  H      -5.554778      4.917801      8.565415
  H      -6.770590      1.271844      6.525184
  H      -6.784651      0.842053      8.233393
  H      -8.639999      2.174186      6.740530
  H     -11.249575      4.098977      5.595799
  N      -4.974619      0.319506      4.190105
  N      -6.162680      0.826722      3.618806
  H      -6.234905     -0.973319      2.734073
  H      -6.773086      1.183674      4.352868
  H      -5.960734      1.601149      2.970968
97
Coordinates from ORCA-job orca E -6716.370464038651
  N      -2.823403     -0.540830      5.038976
  Mo     -3.802478      1.087312      5.703827
  N      -4.877937      0.854117      7.328602
  C      -4.290159      0.445706      8.604275
  C      -2.958408     -0.214994      8.330936
  N      -2.236225      0.575922      7.298189
  C      -1.130910     -0.217769      6.702498
  C      -1.734440     -1.203013      5.739963
  C      -1.695244      1.855969      7.841138
  C      -1.478449      2.779393      6.659663
  N      -2.714334      2.751155      5.871051
  H      -0.971097     -1.552067      5.022854
  H      -2.112014     -2.108472      6.255232
  H      -0.474317      0.473595      6.161517
  H      -0.544100     -0.702785      7.498938
  H      -1.264209      3.797927      7.017901
  H      -0.616640      2.472229      6.045267
  H      -2.450118      2.295593      8.505567
  H      -0.777970      1.659493      8.421663
  H      -4.959749     -0.267719      9.116009
  H      -4.182563      1.319798      9.268322
  H      -3.117092     -1.219794      7.918294
  H      -2.345102     -0.302853      9.242372
  C      -1.371960      3.242114     -1.499988
  C      -1.808071      1.801162     -1.422786
  O      -1.616326      1.046059     -2.372328
  C      -2.491781      1.275033     -0.189106
  C      -2.961938     -0.045895     -0.256038
  C      -3.616048     -0.670502      0.801836
  O      -4.020521     -1.962930      0.638884
  C      -3.808401      0.041479      2.009228
  C      -4.418030     -0.646929      3.242087
  O      -5.446425     -1.565736      2.843488
  C      -3.379308     -1.422683      4.029793
  C      -3.351129      1.357526      2.079389
  C      -2.703624      1.986837      1.011448
  O      -2.269538      3.283939      1.138442
  C      -8.172958      9.439159      3.891690
  C      -8.414043      7.990572      3.591706
  O      -9.467928      7.635829      3.026312
  C      -7.415540      6.972152      3.976143
  C      -6.186185      7.321212      4.555772
  C      -5.255826      6.359406      4.933450
  O      -4.063267      6.693897      5.501559
  C      -5.555854      4.978869      4.746025
  C      -4.671566      3.915257      5.174028
  O      -5.070258      2.704969      5.115458
  C      -3.292331      4.068875      5.692452
  C      -6.790194      4.629369      4.164810
  C      -7.714948      5.590429      3.768912
  O      -8.876387      5.194227      3.224444
  C     -11.798858      6.166816      5.836602
  C     -10.401321      6.539846      6.269970
  O     -10.055887      7.717306      6.262315
  C      -9.420884      5.486777      6.714466
  C      -8.269681      5.975976      7.340948
  C      -7.240835      5.142045      7.770818
  O      -6.158569      5.695412      8.351591
  C      -7.350190      3.736510      7.542136
  C      -6.211430      2.879475      7.860406
  O      -5.192651      3.344980      8.414903
  C      -6.217515      1.398978      7.460849
  C      -8.514404      3.242891      6.927743
  C      -9.548082      4.081874      6.519669
  O     -10.600538      3.453512      5.924421
  H      -2.213772      3.918884     -1.295633
  H      -0.961697      3.431149     -2.497923
  H      -0.613395      3.456868     -0.733217
  H      -2.802387     -0.594339     -1.185487
  H      -4.671805     -2.143756      1.363140
  H      -3.884116     -2.288519      4.499141
  H      -2.582813     -1.810556      3.373425
  H      -3.485223      1.917846      3.010444
  H      -2.508705      3.595272      2.030016
  H      -8.084543      9.584311      4.979090
  H      -7.238575      9.791478      3.429985
  H      -9.014330     10.029264      3.514931
  H      -5.950803      8.373527      4.726091
  H      -4.027164      7.660965      5.623849
  H      -2.690002      4.720167      5.029407
  H      -3.340883      4.618445      6.654339
  H      -7.039404      3.579863      4.026281
  H      -9.357711      6.064007      2.998188
  H     -11.773246      5.721855      4.824695
  H     -12.279450      5.463158      6.534271
  H     -12.404670      7.077255      5.769430
  H      -8.179130      7.052865      7.483434
  H      -5.551988      4.918949      8.562804
  H      -6.771004      1.274186      6.523727
  H      -6.786536      0.843653      8.231780
  H      -8.641186      2.176374      6.743094
  H     -11.251561      4.102092      5.601667
  N      -4.973383      0.316860      4.189590
  N      -6.162954      0.822132      3.619606
  H      -6.231548     -0.975457      2.732092
  H      -6.775923      1.172314      4.354840
  H      -5.963921      1.600829      2.976127
97
Coordinates from ORCA-job orca E -6716.370464198997
  N      -2.822473     -0.542420      5.039112
  Mo     -3.803280      1.085050      5.703159
  N      -4.879588      0.853338      7.327645
  C      -4.292762      0.445331      8.603923
  C      -2.960858     -0.215525      8.331819
  N      -2.238189      0.574829      7.299043
  C      -1.132294     -0.219246      6.704848
  C      -1.734827     -1.204724      5.741913
  C      -1.697874      1.855571      7.841102
  C      -1.480134      2.777794      6.658813
  N      -2.715504      2.749194      5.869376
  H      -0.970566     -1.554406      5.026082
  H      -2.113486     -2.109806      6.257055
  H      -0.474937      0.471745      6.164334
  H      -0.546501     -0.704052      7.502159
  H      -1.265757      3.796615      7.016145
  H      -0.618050      2.469685      6.045282
  H      -2.453387      2.295843      8.504375
  H      -0.781062      1.659835      8.422610
  H      -4.962852     -0.267676      9.115575
  H      -4.185429      1.319777      9.267541
  H      -3.119198     -1.220567      7.919611
  H      -2.348130     -0.302871      9.243693
  C      -1.370551      3.247154     -1.497547
  C      -1.805253      1.805694     -1.421672
  O      -1.611567      1.051306     -2.371391
  C      -2.489345      1.278069     -0.188874
  C      -2.958507     -0.043146     -0.257072
  C      -3.612608     -0.669097      0.800022
  O      -4.016074     -1.961664      0.635743
  C      -3.805999      0.041719      2.007983
  C      -4.415406     -0.648376      3.240083
  O      -5.442641     -1.567913      2.840304
  C      -3.376090     -1.423456      4.027890
  C      -3.349739      1.358037      2.079306
  C      -2.702248      1.988700      1.012170
  O      -2.269094      3.286022      1.140505
  C      -8.176007      9.435145      3.887916
  C      -8.417149      7.986277      3.589309
  O      -9.471396      7.630909      3.025041
  C      -7.418189      6.968286      3.973764
  C      -6.188530      7.318006      4.552313
  C      -5.257713      6.356628      4.930021
  O      -4.064807      6.691730      5.497031
  C      -5.557711      4.975944      4.743828
  C      -4.673024      3.912600      5.171831
  O      -5.071834      2.702387      5.114143
  C      -3.293576      4.066688      5.689551
  C      -6.792439      4.625757      4.163824
  C      -7.717510      5.586391      3.767644
  O      -8.879126      5.189674      3.223940
  C     -11.796475      6.173537      5.841945
  C     -10.397937      6.544997      6.273485
  O     -10.050550      7.721853      6.263542
  C      -9.418543      5.490941      6.717995
  C      -8.265614      5.979204      7.342025
  C      -7.237166      5.144302      7.770941
  O      -6.153156      5.696738      8.349341
  C      -7.348663      3.738743      7.543462
  C      -6.210165      2.880650      7.859658
  O      -5.189984      3.345112      8.412460
  C      -6.218360      1.400304      7.459557
  C      -8.514701      3.246061      6.931784
  C      -9.548150      4.085988      6.525080
  O     -10.602723      3.458394      5.932775
  H      -2.213067      3.922952     -1.292902
  H      -0.960107      3.437416     -2.495177
  H      -0.612451      3.461952     -0.730332
  H      -2.798125     -0.590753     -1.186873
  H      -4.667698     -2.143493      1.359575
  H      -3.880200     -2.290655      4.495480
  H      -2.578248     -1.809277      3.371948
  H      -3.484651      1.917677      3.010632
  H      -2.508842      3.596306      2.032292
  H      -8.085103      9.581366      4.974956
  H      -7.242759      9.787356      3.423795
  H      -9.018370     10.024679      3.512488
  H      -5.953270      8.370487      4.721781
  H      -4.028855      7.658872      5.618816
  H      -2.691564      4.717306      5.025532
  H      -3.341866      4.617382      6.650800
  H      -7.041617      3.576028      4.026691
  H      -9.360653      6.059118      2.997149
  H     -11.772433      5.726117      4.831105
  H     -12.277891      5.472468      6.541672
  H     -12.400666      7.084936      5.773168
  H      -8.173332      7.056129      7.483141
  H      -5.547035      4.919703      8.559728
  H      -6.771589      1.277220      6.522055
  H      -6.788703      0.845445      8.229842
  H      -8.643208      2.179537      6.748340
  H     -11.254006      4.107433      5.611474
  N      -4.972319      0.313857      4.188562
  N      -6.163547      0.816829      3.620011
  H      -6.228857     -0.977700      2.729489
  H      -6.779332      1.159239      4.356607
  H      -5.968197      1.600407      2.981505
97
Coordinates from ORCA-job orca E -6716.370464552699
  N      -2.823492     -0.540869      5.038236
  Mo     -3.803190      1.087045      5.702667
  N      -4.878643      0.853594      7.327402
  C      -4.290890      0.445732      8.603321
  C      -2.958869     -0.214570      8.330297
  N      -2.236971      0.576429      7.297431
  C      -1.131516     -0.217303      6.701990
  C      -1.734933     -1.202913      5.739738
  C      -1.696348      1.856812      7.839965
  C      -1.479758      2.779796      6.658170
  N      -2.715759      2.751356      5.869694
  H      -0.971441     -1.552496      5.023030
  H      -2.112783     -2.108049      6.255381
  H      -0.474887      0.473858      6.160798
  H      -0.544774     -0.702083      7.498620
  H      -1.265323      3.798487      7.015823
  H      -0.618127      2.472189      6.043748
  H      -2.451346      2.296469      8.504239
  H      -0.779022      1.660738      8.420547
  H      -4.960403     -0.267523      9.115365
  H      -4.183453      1.320231      9.266843
  H      -3.117138     -1.219490      7.917784
  H      -2.345633     -0.302112      9.241803
  C      -1.362602      3.238679     -1.499264
  C      -1.803308      1.799031     -1.423660
  O      -1.613093      1.044077     -2.373622
  C      -2.488330      1.273708     -0.190371
  C      -2.960367     -0.046508     -0.257617
  C      -3.615625     -0.670452      0.799974
  O      -4.021889     -1.962214      0.636416
  C      -3.807204      0.041502      2.007541
  C      -4.417563     -0.646548      3.240388
  O      -5.446093     -1.565114      2.841631
  C      -3.379228     -1.422392      4.028639
  C      -3.348126      1.356901      2.077899
  C      -2.699476      1.985550      1.010286
  O      -2.263625      3.282068      1.137750
  C      -8.178483      9.437293      3.892989
  C      -8.418352      7.988563      3.592708
  O      -9.472593      7.632793      3.028657
  C      -7.419062      6.970823      3.976751
  C      -6.189840      7.320393      4.556337
  C      -5.259018      6.358920      4.933801
  O      -4.066541      6.693819      5.501838
  C      -5.558592      4.978276      4.746388
  C      -4.673722      3.914899      5.173789
  O      -5.072172      2.704520      5.115510
  C      -3.294209      4.068904      5.691241
  C      -6.792915      4.628325      4.165329
  C      -7.717863      5.589087      3.769251
  O      -8.878936      5.192708      3.224089
  C     -11.796580      6.170571      5.837624
  C     -10.399282      6.542518      6.272799
  O     -10.052482      7.719562      6.264205
  C      -9.419986      5.488675      6.718087
  C      -8.267414      5.977351      7.342419
  C      -7.238794      5.142834      7.771649
  O      -6.155092      5.695680      8.350208
  C      -7.349704      3.737240      7.544174
  C      -6.210734      2.879784      7.860319
  O      -5.190730      3.344972      8.412883
  C      -6.217807      1.399536      7.459890
  C      -8.515486      3.244080      6.932366
  C      -9.549182      4.083622      6.525463
  O     -10.603672      3.455579      5.933482
  H      -2.202481      3.917923     -1.295229
  H      -0.950660      3.427234     -2.496599
  H      -0.604217      3.450308     -0.731444
  H      -2.801385     -0.595061     -1.187109
  H      -4.673456     -2.142524      1.360797
  H      -3.884600     -2.287914      4.497952
  H      -2.582586     -1.810551      3.372627
  H      -3.481746      1.917585      3.008796
  H      -2.502402      3.593258      2.029487
  H      -8.088450      9.582400      4.980256
  H      -7.245202      9.790741      3.429875
  H      -9.021060     10.026586      3.517658
  H      -5.954963      8.372783      4.726881
  H      -4.030844      7.660882      5.624327
  H      -2.692464      4.720172      5.027636
  H      -3.342292      4.618640      6.653040
  H      -7.041838      3.578714      4.027002
  H      -9.360073      6.062294      2.997089
  H     -11.769818      5.722341      4.827223
  H     -12.279797      5.470036      6.536657
  H     -12.400686      7.081858      5.766661
  H      -8.175474      7.054320      7.483409
  H      -5.548701      4.918854      8.560642
  H      -6.771259      1.276055      6.522564
  H      -6.787422      0.844103      8.230314
  H      -8.643602      2.177485      6.749022
  H     -11.255073      4.104374      5.611925
  N      -4.972988      0.317252      4.187664
  N      -6.162646      0.822089      3.617690
  H      -6.231907     -0.973488      2.731077
  H      -6.776590      1.169813      4.353302
  H      -5.964863      1.602440      2.975903
97
Coordinates from ORCA-job orca E -6716.370463416943
  N      -2.825898     -0.538085      5.037137
  Mo     -3.802573      1.091081      5.702590
  N      -4.875974      0.854398      7.328093
  C      -4.286000      0.446629      8.603008
  C      -2.953996     -0.212875      8.327642
  N      -2.233658      0.579279      7.294463
  C      -1.129308     -0.213685      6.696081
  C      -1.734756     -1.199433      5.735240
  C      -1.692021      1.858665      7.838157
  C      -1.477888      2.783485      6.657566
  N      -2.715208      2.755359      5.871154
  H      -0.973121     -1.548251      5.016186
  H      -2.110371     -2.105012      6.251745
  H      -0.474431      0.478011      6.153420
  H      -0.540291     -0.698445      7.491049
  H      -1.263528      3.801832      7.016231
  H      -0.617114      2.477298      6.041223
  H      -2.445725      2.297020      8.504767
  H      -0.773550      1.661624      8.416593
  H      -4.954273     -0.267202      9.115850
  H      -4.178096      1.321005      9.266619
  H      -3.112551     -1.217491      7.914536
  H      -2.339460     -0.300976      9.238206
  C      -1.354070      3.225711     -1.500729
  C      -1.803669      1.788812     -1.425465
  O      -1.617868      1.032807     -2.375454
  C      -2.489602      1.266767     -0.191230
  C      -2.965636     -0.052060     -0.257008
  C      -3.622491     -0.673097      0.801337
  O      -4.032865     -1.963664      0.638877
  C      -3.811389      0.040584      2.008281
  C      -4.422950     -0.644133      3.242459
  O      -5.453913     -1.561039      2.845924
  C      -3.386083     -1.421076      4.031319
  C      -3.348316      1.354684      2.077245
  C      -2.698145      1.980418      1.008835
  O      -2.258484      3.275767      1.134884
  C      -8.180852      9.441921      3.901834
  C      -8.418092      7.993516      3.597956
  O      -9.471124      7.637241      3.031907
  C      -7.418230      6.976239      3.981302
  C      -6.190040      7.325347      4.563386
  C      -5.259384      6.363574      4.940479
  O      -4.067991      6.697910      5.511122
  C      -5.558023      4.983048      4.750161
  C      -4.673238      3.919566      5.177135
  O      -5.071086      2.708892      5.117727
  C      -3.293951      4.073169      5.695133
  C      -6.791181      4.633763      4.166192
  C      -7.715877      5.594887      3.770532
  O      -8.875929      5.199329      3.222499
  C     -11.798256      6.163440      5.830286
  C     -10.401985      6.536272      6.267993
  O     -10.057028      7.713898      6.262848
  C      -9.422338      5.483171      6.714313
  C      -8.271887      5.972786      7.341762
  C      -7.243118      5.139271      7.772578
  O      -6.161525      5.693094      8.354101
  C      -7.351617      3.733727      7.543705
  C      -6.212083      2.877701      7.861779
  O      -5.193798      3.344285      8.416390
  C      -6.216251      1.397356      7.461786
  C      -8.515313      3.239541      6.928720
  C      -9.549110      4.078090      6.519997
  O     -10.601165      3.449194      5.924604
  H      -2.190070      3.910051     -1.297867
  H      -0.939700      3.411597     -2.497553
  H      -0.595436      3.432791     -0.731891
  H      -2.808750     -0.601955     -1.186068
  H      -4.684505     -2.141634      1.363781
  H      -3.893247     -2.283528      4.504313
  H      -2.591983     -1.813593      3.374838
  H      -3.479946      1.916707      3.007668
  H      -2.495874      3.588447      2.026472
  H      -8.095335      9.584554      4.989814
  H      -7.246246      9.797531      3.443118
  H      -9.022735     10.031035      3.524660
  H      -5.955911      8.377509      4.736293
  H      -4.032699      7.664815      5.634947
  H      -2.692036      4.725717      5.033010
  H      -3.342264      4.620815      6.658116
  H      -7.039407      3.584468      4.024702
  H      -9.356578      6.069360      2.996098
  H     -11.769466      5.716594      4.819312
  H     -12.281863      5.461521      6.527643
  H     -12.403145      7.074227      5.759579
  H      -8.181690      7.049719      7.484111
  H      -5.554743      4.916827      8.565638
  H      -6.770507      1.271584      6.525245
  H      -6.783611      0.841105      8.233308
  H      -8.641497      2.172949      6.744019
  H     -11.251726      4.097518      5.600429
  N      -4.975577      0.323080      4.188138
  N      -6.161903      0.832152      3.615228
  H      -6.239024     -0.968421      2.734956
  H      -6.770827      1.193543      4.348323
  H      -5.957969      1.603926      2.964785
97
Coordinates from ORCA-job orca E -6716.370464422111
  N      -2.825535     -0.538634      5.037665
  Mo     -3.802376      1.090454      5.703103
  N      -4.876062      0.854538      7.328563
  C      -4.286425      0.446567      8.603549
  C      -2.954569     -0.213293      8.328430
  N      -2.233881      0.578532      7.295260
  C      -1.129473     -0.214671      6.697292
  C      -1.734720     -1.200235      5.736137
  C      -1.692179      1.857975      7.838793
  C      -1.477552      2.782568      6.658045
  N      -2.714649      2.754512      5.871292
  H      -0.972865     -1.549053      5.017322
  H      -2.110667     -2.105823      6.252376
  H      -0.474249      0.476930      6.154936
  H      -0.540857     -0.699553      7.492482
  H      -1.263159      3.800919      7.016689
  H      -0.616622      2.476211      6.042008
  H      -2.446002      2.296625      8.505074
  H      -0.773904      1.660939      8.417543
  H      -4.954949     -0.267183      9.116188
  H      -4.178476      1.320830      9.267305
  H      -3.113298     -1.217932      7.915444
  H      -2.340177     -0.301393      9.239096
  C      -1.359378      3.229647     -1.500561
  C      -1.805480      1.791696     -1.424592
  O      -1.618867      1.036005     -2.374677
  C      -2.490811      1.268746     -0.190417
  C      -2.965557     -0.050549     -0.256433
  C      -3.621750     -0.672373      0.801840
  O      -4.030890     -1.963335      0.639277
  C      -3.811334      0.040940      2.008899
  C      -4.422365     -0.644557      3.242857
  O      -5.452894     -1.561807      2.846039
  C      -3.385062     -1.421377      4.031279
  C      -3.349527      1.355468      2.078120
  C      -2.700018      1.981995      1.009762
  O      -2.261590      3.277728      1.135978
  C      -8.177662      9.442074      3.899476
  C      -8.416187      7.993640      3.596749
  O      -9.469278      7.637975      3.030426
  C      -7.416774      6.975936      3.980289
  C      -6.188292      7.324857      4.561868
  C      -5.257854      6.362952      4.939129
  O      -4.066183      6.697159      5.509268
  C      -5.556959      4.982462      4.749425
  C      -4.672415      3.918876      5.176691
  O      -5.070530      2.708303      5.117479
  C      -3.293133      4.072362      5.694822
  C      -6.790381      4.633296      4.165980
  C      -7.714968      5.594529      3.770258
  O      -8.875326      5.198949      3.222926
  C     -11.798951      6.162404      5.830503
  C     -10.402644      6.535823      6.267547
  O     -10.057987      7.713535      6.261816
  C      -9.422504      5.483077      6.713545
  C      -8.272219      5.972919      7.341144
  C      -7.243302      5.139596      7.772003
  O      -6.161932      5.693612      8.353775
  C      -7.351516      3.734027      7.543090
  C      -6.212064      2.878038      7.861631
  O      -5.193880      3.344655      8.416367
  C      -6.216308      1.397587      7.462003
  C      -8.514985      3.239659      6.927842
  C      -9.548853      4.078024      6.518946
  O     -10.600608      3.448994      5.923164
  H      -2.196834      3.912057     -1.297172
  H      -0.946299      3.416279     -2.497781
  H      -0.600575      3.438764     -0.732449
  H      -2.808156     -0.600107     -1.185601
  H      -4.682556     -2.141851      1.363923
  H      -3.891710     -2.284495      4.503616
  H      -2.590634     -1.813010      3.374662
  H      -3.481601      1.917072      3.008723
  H      -2.499335      3.590148      2.027559
  H      -8.091965      9.585396      4.987349
  H      -7.242777      9.796535      3.440449
  H      -9.019060     10.031636      3.521920
  H      -5.953741      8.377021      4.734203
  H      -4.030549      7.664102      5.632681
  H      -2.691053      4.724672      5.032609
  H      -3.341496      4.620312      6.657637
  H      -7.038918      3.583997      4.025017
  H      -9.355999      6.069002      2.996508
  H     -11.770482      5.716561      4.819065
  H     -12.281561      5.459416      6.527455
  H     -12.404539      7.072815      5.760964
  H      -8.182326      7.049854      7.483670
  H      -5.555120      4.917454      8.565592
  H      -6.770495      1.271637      6.525447
  H      -6.783758      0.841549      8.233603
  H      -8.640923      2.173057      6.743056
  H     -11.251256      4.097224      5.598970
  N      -4.975383      0.321856      4.188992
  N      -6.162328      0.830321      3.616727
  H      -6.237792     -0.969836      2.735199
  H      -6.771827      1.190008      4.350193
  H      -5.959103      1.603125      2.967314
97
Coordinates from ORCA-job orca E -6716.370461516165
  N      -2.822448     -0.542666      5.039669
  Mo     -3.802788      1.085051      5.703808
  N      -4.879192      0.853814      7.328336
  C      -4.292458      0.445481      8.604518
  C      -2.960785     -0.215767      8.332343
  N      -2.237835      0.574301      7.299538
  C      -1.132067     -0.219972      6.705406
  C      -1.734705     -1.205186      5.742279
  C      -1.697196      1.854902      7.841635
  C      -1.479154      2.777198      6.659386
  N      -2.714431      2.748806      5.869813
  H      -0.970496     -1.554664      5.026303
  H      -2.113357     -2.110403      6.257180
  H      -0.474538      0.470998      6.165077
  H      -0.546433     -0.704964      7.502720
  H      -1.264754      3.795937      7.016955
  H      -0.616986      2.469151      6.045944
  H      -2.452631      2.295342      8.504883
  H      -0.780465      1.658952      8.423200
  H      -4.962698     -0.267541      9.115969
  H      -4.184983      1.319700      9.268422
  H      -3.119454     -1.220784      7.920199
  H      -2.348034     -0.303227      9.244196
  C      -1.377002      3.250261     -1.497541
  C      -1.808211      1.807811     -1.420662
  O      -1.613303      1.053446     -2.370156
  C      -2.491418      1.279434     -0.187700
  C      -2.959112     -0.042331     -0.255830
  C      -3.612457     -0.668892      0.801338
  O      -4.014505     -1.961959      0.637363
  C      -3.806624      0.041832      2.009215
  C      -4.415589     -0.648704      3.241172
  O      -5.442600     -1.568374      2.841233
  C      -3.376010     -1.423794      4.028535
  C      -3.351799      1.358642      2.080540
  C      -2.705040      1.989915      1.013297
  O      -2.273317      3.287693      1.141453
  C      -8.171808      9.436271      3.886594
  C      -8.414071      7.987538      3.588258
  O      -9.468309      7.633024      3.023420
  C      -7.415776      6.968942      3.973046
  C      -6.185855      7.318309      4.551256
  C      -5.255361      6.356702      4.929113
  O      -4.062246      6.691523      5.495846
  C      -5.555830      4.976090      4.743259
  C      -4.671529      3.912601      5.171685
  O      -5.070598      2.702483      5.114017
  C      -3.292172      4.066426      5.689867
  C      -6.790761      4.626178      4.163592
  C      -7.715737      5.587007      3.767577
  O      -8.877820      5.190306      3.224889
  C     -11.798310      6.170824      5.841843
  C     -10.399686      6.543307      6.272118
  O     -10.053371      7.720491      6.262577
  C      -9.419252      5.489913      6.715777
  C      -8.267166      5.978575      7.341076
  C      -7.238423      5.144100      7.770163
  O      -6.155251      5.696925      8.349789
  C      -7.348879      3.738578      7.541885
  C      -6.210526      2.880748      7.859485
  O      -5.191157      3.345393      8.413580
  C      -6.218182      1.400215      7.460035
  C      -8.513921      3.245560      6.928602
  C      -9.547439      4.085084      6.521283
  O     -10.600756      3.457291      5.926960
  H      -2.221028      3.924151     -1.292822
  H      -0.967588      3.440953     -2.495509
  H      -0.618963      3.467389     -0.730920
  H      -2.798187     -0.589774     -1.185629
  H      -4.666022     -2.144218      1.360968
  H      -3.879722     -2.291304      4.495979
  H      -2.578210     -1.809285      3.372346
  H      -3.487234      1.918005      3.011951
  H      -2.513493      3.597974      2.033121
  H      -8.081926      9.582450      4.973731
  H      -7.237789      9.787553      3.423367
  H      -9.013277     10.026510      3.510263
  H      -5.950089      8.370756      4.720245
  H      -4.025840      7.658700      5.617191
  H      -2.689797      4.717050      5.026198
  H      -3.340730      4.617017      6.651181
  H      -7.040266      3.576495      4.026713
  H      -9.359594      6.059845      2.998669
  H     -11.774956      5.726232      4.829710
  H     -12.277592      5.467017      6.540244
  H     -12.403996      7.081459      5.776193
  H      -8.175839      7.055441      7.483249
  H      -5.548897      4.920168      8.560500
  H      -6.771434      1.276292      6.522660
  H      -6.788178      0.845512      8.230680
  H      -8.641510      2.179084      6.744295
  H     -11.251795      4.106199      5.604891
  N      -4.972538      0.313249      4.189858
  N      -6.164042      0.816134      3.621651
  H      -6.228243     -0.979174      2.730478
  H      -6.779761      1.158744      4.358212
  H      -5.968421      1.599480      2.982930
97
Coordinates from ORCA-job orca E -6716.370464627257
  N      -2.823161     -0.541749      5.039118
  Mo     -3.802849      1.086189      5.703508
  N      -4.878572      0.853761      7.328268
  C      -4.291135      0.445684      8.604232
  C      -2.959350     -0.215130      8.331420
  N      -2.237039      0.575382      7.298484
  C      -1.131568     -0.218653      6.703482
  C      -1.734802     -1.204032      5.740873
  C      -1.696231      1.855791      7.840811
  C      -1.479063      2.778499      6.658829
  N      -2.714813      2.750137      5.869977
  H      -0.971114     -1.553483      5.024323
  H      -2.112896     -2.109260      6.256172
  H      -0.474569      0.472410      6.162620
  H      -0.545244     -0.703574      7.500335
  H      -1.264595      3.797191      7.016475
  H      -0.617250      2.470711      6.044755
  H      -2.451303      2.295822      8.504749
  H      -0.779111      1.659679      8.421706
  H      -4.960940     -0.267456      9.116070
  H      -4.183577      1.320035      9.267941
  H      -3.117932     -1.220085      7.919105
  H      -2.346210     -0.302666      9.242997
  C      -1.370858      3.244956     -1.498000
  C      -1.806786      1.803887     -1.421822
  O      -1.614741      1.049425     -2.371814
  C      -2.490754      1.276920     -0.188661
  C      -2.960737     -0.044025     -0.256478
  C      -3.614960     -0.669385      0.800888
  O      -4.019311     -1.961714      0.636946
  C      -3.807597      0.041800      2.008747
  C      -4.417100     -0.647568      3.241206
  O      -5.444994     -1.566644      2.842038
  C      -3.378042     -1.423072      4.028863
  C      -3.350529      1.357859      2.079723
  C      -2.702928      1.987931      1.012291
  O      -2.269028      3.285027      1.140228
  C      -8.174274      9.437213      3.889401
  C      -8.415469      7.988433      3.590440
  O      -9.469392      7.633304      3.025393
  C      -7.416647      6.970284      3.974796
  C      -6.187116      7.319665      4.553830
  C      -5.256570      6.358048      4.931570
  O      -4.063822      6.692804      5.499117
  C      -5.556661      4.977435      4.744873
  C      -4.672194      3.913963      5.172910
  O      -5.071005      2.703718      5.115006
  C      -3.292786      4.067781      5.690818
  C      -6.791209      4.627615      4.164273
  C      -7.716043      5.588497      3.768138
  O      -8.877532      5.192109      3.223902
  C     -11.797898      6.169579      5.839173
  C     -10.399768      6.541911      6.271251
  O     -10.053313      7.719058      6.261975
  C      -9.419814      5.488484      6.715968
  C      -8.267807      5.977380      7.341194
  C      -7.239140      5.143078      7.770773
  O      -6.156102      5.696112      8.350419
  C      -7.349454      3.737501      7.542843
  C      -6.210724      2.880085      7.860110
  O      -5.191215      3.345260      8.413551
  C      -6.217766      1.399618      7.460468
  C      -8.514539      3.244183      6.929858
  C      -9.548139      4.083515      6.522323
  O     -10.601594      3.455406      5.928577
  H      -2.212749      3.921509     -1.293280
  H      -0.960465      3.434714     -2.495745
  H      -0.612410      3.459220     -0.730976
  H      -2.800965     -0.591896     -1.186229
  H      -4.670871     -2.143004      1.360915
  H      -3.882507     -2.289565      4.497372
  H      -2.580972     -1.809929      3.372596
  H      -3.484858      1.917751      3.010991
  H      -2.508363      3.595661      2.032003
  H      -8.084970      9.583071      4.976629
  H      -7.240291      9.789302      3.426696
  H      -9.015979     10.027028      3.512933
  H      -5.951748      8.372061      4.723664
  H      -4.027659      7.659931      5.620944
  H      -2.690598      4.718726      5.027309
  H      -3.341153      4.617848      6.652432
  H      -7.040437      3.578005      4.026456
  H      -9.358784      6.061753      2.997158
  H     -11.773207      5.723459      4.827757
  H     -12.278732      5.467140      6.537899
  H     -12.402954      7.080473      5.771329
  H      -8.176442      7.054307      7.482875
  H      -5.549791      4.919405      8.561502
  H      -6.771264      1.275494      6.523263
  H      -6.787269      0.844583      8.231252
  H      -8.642078      2.177629      6.745929
  H     -11.252607      4.104147      5.606134
  N      -4.973168      0.315313      4.189414
  N      -6.163623      0.819430      3.620308
  H      -6.230756     -0.976454      2.731525
  H      -6.778086      1.165428      4.356306
  H      -5.966581      1.600767      2.979508
97
Coordinates from ORCA-job orca E -6716.370461869104
  N      -2.826019     -0.538004      5.036844
  Mo     -3.802694      1.091223      5.702131
  N      -4.876069      0.854385      7.327633
  C      -4.286060      0.446755      8.602587
  C      -2.953990     -0.212647      8.327259
  N      -2.233737      0.579527      7.294034
  C      -1.129392     -0.213446      6.695660
  C      -1.734893     -1.199294      5.734962
  C      -1.692142      1.858966      7.837650
  C      -1.478112      2.783739      6.657018
  N      -2.715489      2.755593      5.870686
  H      -0.973284     -1.548239      5.015936
  H      -2.110507     -2.104795      6.251605
  H      -0.474542      0.478196      6.152898
  H      -0.540341     -0.698148      7.490638
  H      -1.263700      3.802108      7.015584
  H      -0.617402      2.477485      6.040620
  H      -2.445838      2.297297      8.504287
  H      -0.773629      1.661993      8.416044
  H      -4.954293     -0.267042      9.115520
  H      -4.178183      1.321229      9.266072
  H      -3.112456     -1.217292      7.914192
  H      -2.339445     -0.300668      9.237822
  C      -1.351141      3.224180     -1.500393
  C      -1.802482      1.787796     -1.425674
  O      -1.616564      1.031612     -2.375496
  C      -2.488731      1.266052     -0.191488
  C      -2.965259     -0.052592     -0.257242
  C      -3.622469     -0.673348      0.801054
  O      -4.033303     -1.963754      0.638545
  C      -3.811213      0.040441      2.007966
  C      -4.423017     -0.644035      3.242174
  O      -5.454075     -1.560805      2.845645
  C      -3.386329     -1.421047      4.031160
  C      -3.347633      1.354361      2.076895
  C      -2.697100      1.979813      1.008543
  O      -2.256955      3.275006      1.134615
  C      -8.182447      9.441631      3.903003
  C      -8.419132      7.993293      3.598372
  O      -9.472556      7.636761      3.033221
  C      -7.419125      6.976132      3.981630
  C      -6.190895      7.325340      4.563564
  C      -5.260096      6.363638      4.940495
  O      -4.068681      6.698054      5.511039
  C      -5.558637      4.983092      4.750170
  C      -4.673701      3.919674      5.176973
  O      -5.071477      2.708972      5.117615
  C      -3.294351      4.073366      5.694771
  C      -6.791870      4.633710      4.166403
  C      -7.716702      5.594767      3.770912
  O      -8.876870      5.199141      3.223160
  C     -11.797863      6.164069      5.830386
  C     -10.401758      6.536810      6.268712
  O     -10.056771      7.714429      6.263865
  C      -9.422239      5.483599      6.715050
  C      -8.271577      5.973098      7.342191
  C      -7.242784      5.139472      7.772741
  O      -6.160888      5.693204      8.353778
  C      -7.351518      3.733933      7.543942
  C      -6.211941      2.877818      7.861603
  O      -5.193607      3.344232      8.416280
  C      -6.216270      1.397538      7.461385
  C      -8.515467      3.239858      6.929338
  C      -9.549292      4.078519      6.520918
  O     -10.601740      3.449735      5.926097
  H      -2.186485      3.909453     -1.298009
  H      -0.935845      3.409742     -2.496891
  H      -0.592818      3.430236     -0.730965
  H      -2.808515     -0.602593     -1.186264
  H      -4.685006     -2.141526      1.363468
  H      -3.893696     -2.283280      4.504335
  H      -2.592307     -1.813846      3.374756
  H      -3.479157      1.916566      3.007222
  H      -2.494268      3.587740      2.026207
  H      -8.096573      9.583724      4.991027
  H      -7.248178      9.797909      3.444122
  H      -9.024736     10.030574      3.526471
  H      -5.956849      8.377516      4.736492
  H      -4.033447      7.664960      5.634872
  H      -2.692556      4.725975      5.032603
  H      -3.342603      4.620959      6.657786
  H      -7.040083      3.584390      4.025047
  H      -9.357648      6.069124      2.996915
  H     -11.768659      5.717265      4.819408
  H     -12.281808      5.462150      6.527507
  H     -12.402668      7.074897      5.759488
  H      -8.181155      7.050033      7.484382
  H      -5.554001      4.916895      8.564881
  H      -6.770509      1.272037      6.524801
  H      -6.783741      0.841237      8.232792
  H      -8.641852      2.173267      6.744757
  H     -11.252324      4.098141      5.602121
  N      -4.975565      0.323388      4.187536
  N      -6.161890      0.832400      3.614611
  H      -6.239187     -0.967723      2.735061
  H      -6.770979      1.193476      4.347735
  H      -5.958166      1.604371      2.964348
97
Coordinates from ORCA-job orca E -6716.370465146922
  N      -2.824275     -0.540217      5.038273
  Mo     -3.802763      1.088216      5.703050
  N      -4.877568      0.853959      7.328086
  C      -4.289102      0.446038      8.603640
  C      -2.957193     -0.214187      8.329815
  N      -2.235701      0.577028      7.296795
  C      -1.130663     -0.216550      6.700430
  C      -1.734782     -1.202097      5.738547
  C      -1.694596      1.857033      7.839690
  C      -1.478677      2.780605      6.658279
  N      -2.715070      2.752336      5.870419
  H      -0.971920     -1.551298      5.020989
  H      -2.111859     -2.107464      6.254352
  H      -0.474530      0.474773      6.158834
  H      -0.543247     -0.701396      7.496525
  H      -1.264250      3.799160      7.016325
  H      -0.617292      2.473461      6.043275
  H      -2.449128      2.296355      8.504717
  H      -0.776922      1.660564      8.419588
  H      -4.958273     -0.267390      9.115890
  H      -4.181436      1.320420      9.267284
  H      -3.115714     -1.219009      7.917169
  H      -2.343498     -0.301937      9.240990
  C      -1.363349      3.236763     -1.499162
  C      -1.805230      1.797488     -1.423447
  O      -1.615873      1.042384     -2.373461
  C      -2.490051      1.272609     -0.189839
  C      -2.962617     -0.047435     -0.256798
  C      -3.617974     -0.670965      0.800973
  O      -4.024881     -1.962548      0.637651
  C      -3.809037      0.041274      2.008448
  C      -4.419443     -0.646134      3.241617
  O      -5.448600     -1.564300      2.843509
  C      -3.381316     -1.422223      4.029818
  C      -3.349419      1.356503      2.078570
  C      -2.700700      1.984738      1.010737
  O      -2.264362      3.281099      1.137891
  C      -8.177310      9.439051      3.894550
  C      -8.416791      7.990419      3.593508
  O      -9.470379      7.634760      3.028147
  C      -7.417522      6.972661      3.977486
  C      -6.188555      7.321968      4.557780
  C      -5.257941      6.360314      4.935267
  O      -4.065764      6.694930      5.504097
  C      -5.557401      4.979727      4.747088
  C      -4.672762      3.916276      5.174664
  O      -5.071138      2.705843      5.116130
  C      -3.293398      4.070037      5.692588
  C      -6.791377      4.630087      4.165122
  C      -7.716174      5.591043      3.769169
  O      -8.877071      5.194964      3.223385
  C     -11.797995      6.167356      5.835865
  C     -10.400573      6.539795      6.270175
  O     -10.054643      7.717114      6.262544
  C      -9.420783      5.486441      6.715491
  C      -8.269341      5.975567      7.341541
  C      -7.240649      5.141527      7.771555
  O      -6.158119      5.694822      8.351873
  C      -7.350320      3.735972      7.543253
  C      -6.211277      2.879079      7.860775
  O      -5.192210      3.344807      8.414610
  C      -6.217185      1.398686      7.460901
  C      -8.514905      3.242360      6.929525
  C      -9.548568      4.081430      6.521582
  O     -10.601540      3.453061      5.927254
  H      -2.202700      3.916703     -1.295292
  H      -0.951154      3.424869     -2.496474
  H      -0.604864      3.447881     -0.731289
  H      -2.804067     -0.596170     -1.186255
  H      -4.676439     -2.142449      1.362054
  H      -3.886923     -2.287038      4.500176
  H      -2.585450     -1.811422      3.373489
  H      -3.482636      1.917338      3.009452
  H      -2.502869      3.592578      2.029597
  H      -8.089606      9.583545      4.982099
  H      -7.243076      9.792660      3.433524
  H      -9.019111     10.028544      3.517793
  H      -5.953724      8.374277      4.728869
  H      -4.029968      7.661970      5.626712
  H      -2.691340      4.721680      5.029672
  H      -3.341766      4.619071      6.654787
  H      -7.040179      3.580595      4.025833
  H      -9.358089      6.064750      2.996761
  H     -11.771689      5.720872      4.824655
  H     -12.280016      5.465223      6.534088
  H     -12.402899      7.078260      5.766809
  H      -8.178372      7.052491      7.483483
  H      -5.551627      4.918261      8.563053
  H      -6.770979      1.273980      6.523949
  H      -6.785851      0.843129      8.231942
  H      -8.641959      2.175797      6.745294
  H     -11.252315      4.101674      5.604078
  N      -4.974094      0.318557      4.188742
  N      -6.162861      0.824661      3.618046
  H      -6.234113     -0.973095      2.732859
  H      -6.775210      1.176750      4.352877
  H      -5.963064      1.602251      2.973442
97
Coordinates from ORCA-job orca E -6716.370465780558
  N      -2.824274     -0.540492      5.038327
  Mo     -3.802834      1.087961      5.702977
  N      -4.877678      0.854020      7.328044
  C      -4.289272      0.446154      8.603642
  C      -2.957398     -0.214172      8.329916
  N      -2.235842      0.576882      7.296819
  C      -1.130799     -0.216814      6.700616
  C      -1.734887     -1.202396      5.738751
  C      -1.694715      1.856955      7.839542
  C      -1.478692      2.780345      6.657996
  N      -2.715057      2.752047      5.870093
  H      -0.971976     -1.551687      5.021290
  H      -2.112069     -2.107707      6.254578
  H      -0.474577      0.474426      6.159024
  H      -0.543481     -0.701627      7.496804
  H      -1.264213      3.798934      7.015917
  H      -0.617301      2.473064      6.043070
  H      -2.449267      2.296416      8.504454
  H      -0.777081      1.660543      8.419521
  H      -4.958500     -0.267200      9.115922
  H      -4.181575      1.320574      9.267234
  H      -3.115958     -1.219035      7.917383
  H      -2.343727     -0.301846      9.241114
  C      -1.363613      3.237580     -1.498618
  C      -1.805177      1.798199     -1.423061
  O      -1.615512      1.043205     -2.373103
  C      -2.489973      1.273056     -0.189555
  C      -2.962332     -0.047056     -0.256700
  C      -3.617649     -0.670806      0.800964
  O      -4.024354     -1.962433      0.637472
  C      -3.808898      0.041265      2.008511
  C      -4.419269     -0.646373      3.241563
  O      -5.448311     -1.564595      2.843311
  C      -3.381102     -1.422449      4.029718
  C      -3.349476      1.356550      2.078821
  C      -2.700787      1.985003      1.011097
  O      -2.264636      3.281409      1.138429
  C      -8.177156      9.438818      3.894296
  C      -8.416799      7.990197      3.593332
  O      -9.470538      7.634609      3.028211
  C      -7.417544      6.972381      3.977225
  C      -6.188440      7.321686      4.557228
  C      -5.257797      6.360027      4.934631
  O      -4.065492      6.694649      5.503188
  C      -5.557363      4.979440      4.746658
  C      -4.672726      3.915982      5.174239
  O      -5.071179      2.705577      5.115858
  C      -3.293326      4.069746      5.692079
  C      -6.791471      4.629789      4.164985
  C      -7.716317      5.590744      3.769132
  O      -8.877372      5.194633      3.223716
  C     -11.797986      6.167513      5.836102
  C     -10.400593      6.540049      6.270413
  O     -10.054730      7.717388      6.262790
  C      -9.420740      5.486733      6.715666
  C      -8.269225      5.975874      7.341575
  C      -7.240479      5.141843      7.771481
  O      -6.157872      5.695164      8.351631
  C      -7.350186      3.736275      7.543227
  C      -6.211129      2.879341      7.860612
  O      -5.192042      3.344962      8.414495
  C      -6.217223      1.398923      7.460825
  C      -8.514860      3.242658      6.929674
  C      -9.548566      4.081723      6.521832
  O     -10.601649      3.453347      5.927710
  H      -2.203127      3.917309     -1.294700
  H      -0.951441      3.425880     -2.495903
  H      -0.605191      3.448804     -0.730714
  H      -2.803652     -0.595650     -1.186216
  H      -4.675989     -2.142473      1.361755
  H      -3.886633     -2.287402      4.499905
  H      -2.585120     -1.811458      3.373413
  H      -3.482813      1.917238      3.009773
  H      -2.503236      3.592756      2.030156
  H      -8.089180      9.583325      4.981821
  H      -7.243009      9.792355      3.433040
  H      -9.019008     10.028360      3.517728
  H      -5.953520      8.374002      4.728151
  H      -4.029630      7.661700      5.625704
  H      -2.691274      4.721269      5.029038
  H      -3.341633      4.618938      6.654192
  H      -7.040352      3.580284      4.025908
  H      -9.358466      6.064409      2.997192
  H     -11.771673      5.721272      4.824785
  H     -12.279856      5.465134      6.534182
  H     -12.403027      7.078345      5.767284
  H      -8.178234      7.052803      7.483462
  H      -5.551338      4.918615      8.562742
  H      -6.771019      1.274278      6.523867
  H      -6.785977      0.843467      8.231872
  H      -8.641955      2.176089      6.745507
  H     -11.252503      4.101954      5.604679
  N      -4.974104      0.318143      4.188742
  N      -6.163031      0.824064      3.618189
  H      -6.233771     -0.973353      2.732768
  H      -6.775681      1.175402      4.353132
  H      -5.963512      1.602120      2.974076
