94
Coordinates from ORCA-job orca E -6660.280180853802
  N      -2.853599      0.599259      4.417623
  Mo     -3.589255      2.317473      5.090092
  N      -4.815774      1.477966      6.300806
  C      -4.357548      0.710089      7.439431
  C      -2.878398      0.368032      7.261797
  N      -2.185254      1.504309      6.625727
  C      -0.986100      1.040609      5.922120
  C      -1.434493      0.378464      4.595274
  C      -1.820716      2.499199      7.647248
  C      -1.844642      3.860654      6.962791
  N      -3.059299      3.847717      6.197332
  H      -0.865692      0.819607      3.763343
  H      -1.198911     -0.692034      4.635702
  H      -0.352872      1.904566      5.712836
  H      -0.424781      0.336478      6.548327
  H      -1.838725      4.665709      7.704432
  H      -0.969417      3.998636      6.305250
  H      -2.598461      2.507024      8.414310
  H      -0.853644      2.262370      8.102893
  H      -4.940409     -0.219152      7.550680
  H      -4.506292      1.295668      8.357895
  H      -2.782329     -0.507877      6.620080
  H      -2.414612      0.137291      8.227854
  C       0.212268     -1.725572     -2.051587
  C      -1.278315     -1.547563     -2.032408
  O      -1.922732     -1.538527     -3.072422
  C      -1.958928     -1.378921     -0.730846
  C      -3.341865     -1.191328     -0.768948
  C      -4.113316     -1.024731      0.367722
  O      -5.441038     -0.855998      0.222665
  C      -3.483466     -1.015554      1.642938
  C      -4.277564     -0.799203      2.831570
  O      -5.528020     -0.755723      2.775827
  C      -3.644933     -0.600592      4.212451
  C      -2.094682     -1.223977      1.675699
  C      -1.334137     -1.403342      0.537507
  O       0.002041     -1.606567      0.641939
  C      -9.917098      9.280628      5.868468
  C      -9.777715      8.007886      5.082694
  O     -10.733428      7.613960      4.382575
  C      -8.542461      7.258980      5.158663
  C      -7.504823      7.595305      6.048785
  C      -6.345385      6.862832      6.144056
  O      -5.364578      7.207840      7.019453
  C      -6.162066      5.713927      5.330322
  C      -5.042294      4.828113      5.430859
  O      -4.986529      3.784690      4.721164
  C      -3.863572      5.026980      6.326526
  C      -7.187952      5.391417      4.423405
  C      -8.350620      6.123265      4.326128
  O      -9.283313      5.726886      3.438118
  C     -12.470124      5.902705      6.665711
  C     -11.166845      6.243748      7.349174
  O     -11.088932      7.276398      8.007875
  C     -10.007552      5.340248      7.254799
  C      -8.952083      5.634942      8.128123
  C      -7.789573      4.894379      8.191545
  O      -6.834854      5.278166      9.058633
  C      -7.634752      3.766118      7.342181
  C      -6.388459      3.023367      7.365165
  O      -5.470411      3.319506      8.147206
  C      -6.202689      1.833884      6.422215
  C      -8.692805      3.465425      6.475523
  C      -9.849478      4.221938      6.405412
  O     -10.753218      3.810693      5.480532
  H       0.696419     -0.876479     -1.575808
  H       0.546675     -1.815567     -3.082506
  H       0.487226     -2.617696     -1.494281
  H      -3.829743     -1.185711     -1.731885
  H      -5.825590     -0.830538      1.137576
  H      -4.508913     -0.573336      4.895042
  H      -3.060089     -1.505717      4.430810
  H      -1.599347     -1.263065      2.630644
  H       0.262273     -1.603297      1.574183
  H     -10.051838      9.027189      6.920891
  H      -9.044153      9.916798      5.757857
  H     -10.805637      9.808435      5.528940
  H      -7.635591      8.442161      6.704969
  H      -5.665549      7.946656      7.566669
  H      -3.322806      5.943559      6.033930
  H      -4.184783      5.162999      7.369922
  H      -7.076818      4.524300      3.791899
  H     -10.052408      6.343839      3.551477
  H     -12.405074      6.184590      5.612206
  H     -12.731290      4.852787      6.772460
  H     -13.253606      6.514074      7.111248
  H      -9.061431      6.483746      8.786086
  H      -6.087021      4.633618      8.950150
  H      -6.590427      2.100185      5.436113
  H      -6.811023      1.005188      6.823087
  H      -8.638168      2.621169      5.808610
  H     -11.409274      4.496105      5.306591
  N      -2.501952      3.231702      3.503001
  H      -1.981782      3.669072      2.743731
94
Coordinates from ORCA-job orca E -6660.307209462640
  N      -2.822418      0.579123      4.461863
  Mo     -3.511045      2.327698      5.128650
  N      -4.765119      1.502095      6.355941
  C      -4.292810      0.729780      7.500311
  C      -2.818683      0.374154      7.312619
  N      -2.107984      1.505927      6.661561
  C      -0.917743      1.015994      5.935056
  C      -1.400494      0.343360      4.621577
  C      -1.722256      2.514011      7.679997
  C      -1.733513      3.867867      6.985892
  N      -2.955747      3.869337      6.224409
  H      -0.839344      0.771893      3.772477
  H      -1.181785     -0.733386      4.665518
  H      -0.274533      1.872724      5.710270
  H      -0.355332      0.309027      6.562333
  H      -1.710915      4.682163      7.722741
  H      -0.856531      3.986992      6.321527
  H      -2.496070      2.533787      8.455305
  H      -0.752418      2.263566      8.131288
  H      -4.879479     -0.198272      7.619079
  H      -4.432399      1.320104      8.418913
  H      -2.733316     -0.506407      6.670826
  H      -2.345514      0.141988      8.277049
  C       0.082080     -1.743662     -2.144071
  C      -1.400315     -1.494096     -2.055972
  O      -2.079795     -1.421781     -3.074484
  C      -2.054286     -1.327817     -0.720384
  C      -3.428800     -1.073308     -0.741509
  C      -4.185899     -0.898199      0.411314
  O      -5.503981     -0.662739      0.282979
  C      -3.543399     -0.952402      1.683278
  C      -4.319140     -0.728260      2.890250
  O      -5.564503     -0.621841      2.849650
  C      -3.664107     -0.592950      4.272837
  C      -2.163381     -1.227247      1.702157
  C      -1.417145     -1.414703      0.547799
  O      -0.084676     -1.685018      0.633722
  C      -9.883803      9.289268      5.925036
  C      -9.704272      8.040771      5.108175
  O     -10.645196      7.629724      4.397138
  C      -8.446156      7.303367      5.166330
  C      -7.409045      7.647053      6.053520
  C      -6.240775      6.912471      6.143860
  O      -5.265205      7.232369      7.036501
  C      -6.058157      5.767673      5.317546
  C      -4.939872      4.870250      5.429971
  O      -4.902373      3.807051      4.736528
  C      -3.756992      5.061016      6.322355
  C      -7.081557      5.440838      4.408315
  C      -8.256131      6.167468      4.324650
  O      -9.204816      5.749206      3.466465
  C     -12.595571      5.713041      6.481606
  C     -11.315575      6.129798      7.171932
  O     -11.273378      7.207003      7.764838
  C     -10.118652      5.246957      7.155684
  C      -9.092974      5.612179      8.039501
  C      -7.905402      4.907033      8.154375
  O      -6.966227      5.372070      9.001954
  C      -7.704187      3.742833      7.354344
  C      -6.425945      3.044551      7.415388
  O      -5.532443      3.398339      8.207969
  C      -6.172013      1.851844      6.481951
  C      -8.734989      3.370062      6.477317
  C      -9.912373      4.096238      6.350123
  O     -10.773922      3.640919      5.400844
  H       0.634489     -0.931342     -1.660689
  H       0.367184     -1.816162     -3.196889
  H       0.341587     -2.670858     -1.622821
  H      -3.924985     -1.019380     -1.707484
  H      -5.873320     -0.638286      1.211200
  H      -4.521541     -0.540774      4.962140
  H      -3.110824     -1.525119      4.481676
  H      -1.658575     -1.314561      2.659716
  H       0.180776     -1.717175      1.568641
  H     -10.018587      8.996998      6.977853
  H      -9.023058      9.958938      5.839361
  H     -10.789896      9.802104      5.592964
  H      -7.546613      8.492260      6.724109
  H      -5.568140      7.965927      7.599996
  H      -3.206864      5.970504      6.011056
  H      -4.082221      5.228439      7.361994
  H      -6.969858      4.564527      3.776465
  H      -9.997070      6.341202      3.622634
  H     -12.513169      5.927018      5.405763
  H     -12.836202      4.657569      6.648121
  H     -13.408539      6.333515      6.869552
  H      -9.239688      6.495509      8.655734
  H      -6.195965      4.740828      8.928759
  H      -6.568337      2.098572      5.490944
  H      -6.759724      1.005135      6.880470
  H      -8.634443      2.500063      5.834753
  H     -11.423786      4.325324      5.165427
  N      -2.444956      3.181692      3.589466
  H      -1.938118      3.622084      2.816982
94
Coordinates from ORCA-job orca E -6660.329130729895
  N      -2.804340      0.538145      4.482328
  Mo     -3.462023      2.312406      5.149430
  N      -4.755823      1.490427      6.385987
  C      -4.268938      0.715190      7.534811
  C      -2.795875      0.353433      7.342602
  N      -2.069252      1.486441      6.684229
  C      -0.880171      0.981627      5.942801
  C      -1.381090      0.300357      4.637122
  C      -1.679370      2.503547      7.709502
  C      -1.686338      3.855857      7.020135
  N      -2.908213      3.867482      6.253890
  H      -0.824391      0.723561      3.778519
  H      -1.171831     -0.780616      4.682891
  H      -0.232734      1.836489      5.713032
  H      -0.317750      0.273810      6.572776
  H      -1.661317      4.671431      7.759980
  H      -0.803782      3.971799      6.357558
  H      -2.456151      2.519606      8.485289
  H      -0.709838      2.242427      8.162055
  H      -4.856032     -0.213479      7.658763
  H      -4.404952      1.310448      8.453441
  H      -2.711461     -0.528992      6.699814
  H      -2.316903      0.122379      8.306785
  C       0.046803     -1.714029     -2.178879
  C      -1.424076     -1.399458     -2.070645
  O      -2.105339     -1.258735     -3.083145
  C      -2.083180     -1.247679     -0.718115
  C      -3.444878     -0.929953     -0.739189
  C      -4.201337     -0.759177      0.422875
  O      -5.505945     -0.459795      0.304166
  C      -3.563197     -0.887592      1.694267
  C      -4.338532     -0.669491      2.909270
  O      -5.575150     -0.503815      2.865086
  C      -3.684156     -0.608151      4.301307
  C      -2.195066     -1.225575      1.713573
  C      -1.452122     -1.407650      0.549954
  O      -0.126036     -1.742841      0.614874
  C      -9.937572      9.238814      5.771655
  C      -9.713878      7.982335      4.981165
  O     -10.626262      7.532893      4.256417
  C      -8.435229      7.254538      5.071292
  C      -7.423594      7.627598      5.972671
  C      -6.241973      6.903093      6.095507
  O      -5.285860      7.234693      7.004958
  C      -6.034840      5.750857      5.279222
  C      -4.903864      4.860929      5.419373
  O      -4.865697      3.787931      4.730905
  C      -3.727571      5.054439      6.319993
  C      -7.035069      5.392747      4.355360
  C      -8.223933      6.105572      4.244778
  O      -9.154683      5.662855      3.383414
  C     -12.612650      5.731515      6.542200
  C     -11.331891      6.150467      7.229800
  O     -11.285513      7.225628      7.827454
  C     -10.121169      5.262617      7.208639
  C      -9.091497      5.626580      8.087193
  C      -7.901642      4.911572      8.188538
  O      -6.944241      5.370447      9.022774
  C      -7.718397      3.743188      7.383754
  C      -6.436412      3.039688      7.442575
  O      -5.544110      3.404083      8.236945
  C      -6.170919      1.846047      6.511391
  C      -8.753905      3.372076      6.506769
  C      -9.929343      4.112691      6.389236
  O     -10.803539      3.674502      5.438286
  H       0.645993     -0.945340     -1.666850
  H       0.319616     -1.760195     -3.240143
  H       0.271974     -2.674554     -1.690225
  H      -3.932299     -0.820496     -1.710812
  H      -5.866823     -0.448677      1.242709
  H      -4.540939     -0.539710      4.988766
  H      -3.159922     -1.562324      4.503926
  H      -1.695179     -1.369535      2.674473
  H       0.137771     -1.820169      1.550582
  H     -10.089632      8.955903      6.829836
  H      -9.085995      9.930977      5.697591
  H     -10.850275      9.727310      5.411172
  H      -7.585591      8.484157      6.632837
  H      -5.607275      7.971809      7.560653
  H      -3.181839      5.968552      6.001788
  H      -4.071241      5.239733      7.353512
  H      -6.898095      4.504848      3.735973
  H      -9.961264      6.254449      3.529824
  H     -12.535844      5.945920      5.459961
  H     -12.850200      4.668657      6.703387
  H     -13.430437      6.349963      6.932514
  H      -9.232262      6.514356      8.707459
  H      -6.182336      4.722244      8.936509
  H      -6.571542      2.088885      5.518558
  H      -6.753456      0.992323      6.906791
  H      -8.657940      2.499295      5.857414
  H     -11.441921      4.379436      5.211143
  N      -2.441889      3.100022      3.699375
  H      -1.966359      3.557392      2.914744
94
Coordinates from ORCA-job orca E -6660.342596143440
  N      -2.795222      0.514900      4.502721
  Mo     -3.411647      2.322954      5.159416
  N      -4.737506      1.512306      6.419292
  C      -4.228451      0.746417      7.568000
  C      -2.757781      0.377026      7.361990
  N      -2.019941      1.499978      6.686743
  C      -0.844471      0.973348      5.929143
  C      -1.372351      0.274391      4.642178
  C      -1.615160      2.524152      7.707588
  C      -1.619871      3.873680      7.020086
  N      -2.845396      3.895113      6.263716
  H      -0.826650      0.682479      3.768782
  H      -1.172455     -0.808568      4.698753
  H      -0.194325      1.821747      5.683650
  H      -0.280359      0.269696      6.562472
  H      -1.583202      4.690379      7.759325
  H      -0.738776      3.982847      6.352208
  H      -2.387264      2.540009      8.488187
  H      -0.645205      2.250305      8.152689
  H      -4.812346     -0.182784      7.706435
  H      -4.355140      1.350170      8.483078
  H      -2.680534     -0.509243      6.723417
  H      -2.267061      0.152456      8.321995
  C      -0.047001     -1.720906     -2.177958
  C      -1.501899     -1.348915     -2.054443
  O      -2.182408     -1.155081     -3.057550
  C      -2.155909     -1.201065     -0.690839
  C      -3.501511     -0.827782     -0.701991
  C      -4.245412     -0.654140      0.470986
  O      -5.536585     -0.299353      0.371874
  C      -3.603369     -0.840545      1.733044
  C      -4.366599     -0.620872      2.958060
  O      -5.594752     -0.402084      2.921324
  C      -3.702319     -0.611675      4.347451
  C      -2.249914     -1.234257      1.741047
  C      -1.523732     -1.417824      0.567182
  O      -0.209087     -1.809203      0.602219
  C      -9.886991      9.236964      5.878013
  C      -9.670149      7.993107      5.071094
  O     -10.595173      7.535387      4.368168
  C      -8.378544      7.268854      5.121786
  C      -7.353403      7.647700      6.000908
  C      -6.166743      6.922544      6.099857
  O      -5.193059      7.242316      6.993530
  C      -5.980094      5.773082      5.275969
  C      -4.847528      4.879189      5.411371
  O      -4.829899      3.797592      4.730272
  C      -3.668678      5.076378      6.303313
  C      -6.992839      5.410727      4.368189
  C      -8.188262      6.122287      4.285098
  O      -9.140091      5.679631      3.452247
  C     -12.665532      5.589712      6.367932
  C     -11.403514      6.063184      7.051812
  O     -11.379199      7.166090      7.595716
  C     -10.169572      5.195799      7.091694
  C      -9.166646      5.618376      7.971300
  C      -7.962436      4.931046      8.118676
  O      -7.026071      5.445438      8.942042
  C      -7.746532      3.735387      7.360671
  C      -6.448645      3.057632      7.450445
  O      -5.565788      3.460019      8.239160
  C      -6.154982      1.856477      6.543315
  C      -8.758641      3.305849      6.482482
  C      -9.945981      4.018821      6.318220
  O     -10.794554      3.530312      5.365999
  H       0.588573     -0.992722     -1.648955
  H       0.216603     -1.751438     -3.242278
  H       0.143592     -2.701253     -1.712460
  H      -3.985220     -0.675620     -1.670056
  H      -5.883010     -0.293939      1.319534
  H      -4.549629     -0.525113      5.042900
  H      -3.199648     -1.579101      4.545779
  H      -1.750305     -1.422506      2.695143
  H       0.058318     -1.921337      1.533396
  H     -10.008988      8.940367      6.937456
  H      -9.044715      9.940101      5.793626
  H     -10.814123      9.719051      5.545929
  H      -7.504634      8.502129      6.667301
  H      -5.502108      7.975577      7.561078
  H      -3.129390      5.990622      5.969433
  H      -4.017726      5.284946      7.332151
  H      -6.865977      4.521619      3.748613
  H      -9.942026      6.275704      3.632126
  H     -12.578364      5.748644      5.275642
  H     -12.887431      4.530815      6.574521
  H     -13.500726      6.212283      6.713155
  H      -9.336894      6.528516      8.551066
  H      -6.253394      4.799671      8.890848
  H      -6.560434      2.076112      5.546528
  H      -6.725074      0.996364      6.945046
  H      -8.630108      2.412606      5.866885
  H     -11.433190      4.219068      5.097803
  N      -2.459195      3.032899      3.778039
  H      -2.034856      3.501430      2.973079
94
Coordinates from ORCA-job orca E -6660.348025792519
  N      -2.783690      0.492783      4.508164
  Mo     -3.377559      2.328944      5.144509
  N      -4.759480      1.516974      6.381097
  C      -4.259613      0.741905      7.523647
  C      -2.787156      0.370125      7.337690
  N      -2.024888      1.493737      6.689035
  C      -0.844475      0.960259      5.944305
  C      -1.363399      0.251871      4.659325
  C      -1.640543      2.509169      7.728956
  C      -1.639622      3.871034      7.066542
  N      -2.848398      3.902616      6.288632
  H      -0.809824      0.651865      3.787840
  H      -1.167773     -0.831143      4.724798
  H      -0.189548      1.806324      5.705981
  H      -0.291827      0.259174      6.589617
  H      -1.618754      4.674083      7.820946
  H      -0.743341      3.995483      6.420944
  H      -2.427788      2.504384      8.493489
  H      -0.680596      2.223952      8.187404
  H      -4.844736     -0.188820      7.649876
  H      -4.396129      1.338849      8.441977
  H      -2.697338     -0.508326      6.691200
  H      -2.312794      0.136142      8.303214
  C      -0.035450     -1.705010     -2.163259
  C      -1.474982     -1.283937     -2.041105
  O      -2.138983     -1.037587     -3.041856
  C      -2.137412     -1.148746     -0.679003
  C      -3.466642     -0.727256     -0.694187
  C      -4.213863     -0.558507      0.476859
  O      -5.490633     -0.156236      0.378151
  C      -3.588815     -0.802164      1.736760
  C      -4.355382     -0.590981      2.961242
  O      -5.574989     -0.324330      2.920265
  C      -3.698691     -0.625044      4.352197
  C      -2.250826     -1.243588      1.747552
  C      -1.524421     -1.421716      0.575832
  O      -0.225536     -1.861546      0.606757
  C      -9.941753      9.151332      5.665142
  C      -9.668960      7.931024      4.844165
  O     -10.553238      7.470351      4.092891
  C      -8.371494      7.222610      4.945709
  C      -7.391481      7.616207      5.866623
  C      -6.202249      6.906764      6.017967
  O      -5.279456      7.234592      6.959482
  C      -5.966752      5.763812      5.198537
  C      -4.832992      4.875917      5.372217
  O      -4.809465      3.794210      4.692688
  C      -3.679068      5.074675      6.295162
  C      -6.936215      5.386729      4.250952
  C      -8.138775      6.077271      4.121108
  O      -9.058202      5.612179      3.264360
  C     -12.656785      5.668090      6.624249
  C     -11.373266      6.098297      7.292554
  O     -11.321377      7.172960      7.884665
  C     -10.146917      5.217357      7.259558
  C      -9.120497      5.586296      8.133405
  C      -7.922751      4.878184      8.215085
  O      -6.949131      5.342488      9.024537
  C      -7.747970      3.715073      7.404331
  C      -6.457802      3.020680      7.448363
  O      -5.567538      3.392061      8.242628
  C      -6.171786      1.852907      6.500703
  C      -8.781436      3.341478      6.526921
  C      -9.955813      4.083877      6.418950
  O     -10.824880      3.671906      5.450220
  H       0.621529     -1.018687     -1.608147
  H       0.235244     -1.715085     -3.225243
  H       0.116480     -2.702087     -1.723175
  H      -3.933095     -0.532497     -1.661497
  H      -5.840611     -0.158037      1.325699
  H      -4.546155     -0.533792      5.045842
  H      -3.207908     -1.599077      4.544339
  H      -1.767230     -1.475639      2.698382
  H       0.027731     -2.009335      1.536194
  H     -10.110402      8.826712      6.708189
  H      -9.107077      9.866029      5.641283
  H     -10.858369      9.628204      5.301127
  H      -7.581408      8.467586      6.524286
  H      -5.627622      7.958359      7.514267
  H      -3.141065      5.994208      5.972084
  H      -4.063476      5.296306      7.309359
  H      -6.772218      4.498874      3.641277
  H      -9.880277      6.187094      3.427440
  H     -12.598802      5.872091      5.538588
  H     -12.881801      4.603522      6.785777
  H     -13.476383      6.281592      7.017133
  H      -9.264150      6.469836      8.757199
  H      -6.194066      4.680890      8.922196
  H      -6.576831      2.096260      5.509509
  H      -6.744526      0.981369      6.875359
  H      -8.675851      2.481127      5.865375
  H     -11.434024      4.398339      5.221193
  N      -2.437802      3.005472      3.811276
  H      -2.047127      3.491755      3.000998
94
Coordinates from ORCA-job orca E -6660.353421569509
  N      -2.768343      0.485691      4.547489
  Mo     -3.314242      2.354172      5.159796
  N      -4.725357      1.549914      6.392880
  C      -4.221337      0.781314      7.534009
  C      -2.751428      0.398365      7.348878
  N      -1.970911      1.509955      6.700218
  C      -0.805698      0.957668      5.947199
  C      -1.347649      0.234919      4.679540
  C      -1.576612      2.520337      7.741399
  C      -1.579017      3.888613      7.091584
  N      -2.790859      3.927587      6.321491
  H      -0.803099      0.618476      3.795567
  H      -1.159751     -0.848560      4.755780
  H      -0.146801      1.795699      5.692571
  H      -0.252485      0.262193      6.597984
  H      -1.552632      4.683093      7.854906
  H      -0.682832      4.019911      6.446713
  H      -2.360298      2.505921      8.509025
  H      -0.616871      2.223987      8.192520
  H      -4.806781     -0.148928      7.668324
  H      -4.353406      1.381889      8.450797
  H      -2.665944     -0.481037      6.704592
  H      -2.278540      0.162419      8.314665
  C      -0.177751     -1.701755     -2.166811
  C      -1.598643     -1.232858     -2.015771
  O      -2.265669     -0.938735     -3.000789
  C      -2.237299     -1.106993     -0.642496
  C      -3.550280     -0.638835     -0.629285
  C      -4.273631     -0.471497      0.555785
  O      -5.537372     -0.024059      0.485654
  C      -3.639342     -0.765966      1.799369
  C      -4.379068     -0.557212      3.039929
  O      -5.588103     -0.239551      3.024983
  C      -3.695006     -0.624295      4.414496
  C      -2.317783     -1.253597      1.781110
  C      -1.616695     -1.430430      0.595539
  O      -0.334767     -1.915981      0.596589
  C      -9.883378      9.150711      5.785571
  C      -9.629914      7.925538      4.965177
  O     -10.543693      7.441098      4.265930
  C      -8.321137      7.235027      5.021923
  C      -7.318357      7.643497      5.911312
  C      -6.124018      6.940828      6.040251
  O      -5.180435      7.285692      6.954449
  C      -5.905398      5.790177      5.227721
  C      -4.771660      4.898414      5.392086
  O      -4.767452      3.811038      4.722678
  C      -3.613800      5.099672      6.308188
  C      -6.895755      5.402977      4.305970
  C      -8.103465      6.086563      4.199149
  O      -9.037458      5.619282      3.359094
  C     -12.699225      5.509422      6.415447
  C     -11.436732      5.996231      7.083203
  O     -11.417187      7.095009      7.630242
  C     -10.191341      5.143462      7.100711
  C      -9.187699      5.565173      7.976980
  C      -7.977464      4.886006      8.102968
  O      -7.030400      5.396619      8.914964
  C      -7.765637      3.700634      7.334940
  C      -6.462982      3.033037      7.414876
  O      -5.586954      3.446897      8.203036
  C      -6.139037      1.857705      6.490901
  C      -8.776166      3.276640      6.454259
  C      -9.963273      3.988420      6.303050
  O     -10.814365      3.520270      5.343430
  H       0.509936     -1.055105     -1.602902
  H       0.079472     -1.695413     -3.231666
  H      -0.055752     -2.712666     -1.751601
  H      -4.021983     -0.405297     -1.584545
  H      -5.871062     -0.029636      1.439102
  H      -4.524776     -0.527491      5.127908
  H      -3.208880     -1.603242      4.588420
  H      -1.829474     -1.523836      2.718573
  H      -0.074796     -2.095498      1.518259
  H      -9.999686      8.837221      6.838232
  H      -9.061385      9.875921      5.719805
  H     -10.821799      9.611411      5.459504
  H      -7.494335      8.499787      6.564884
  H      -5.520471      8.011388      7.510902
  H      -3.078744      6.017589      5.973125
  H      -4.001110      5.346609      7.316428
  H      -6.742356      4.512177      3.699220
  H      -9.845529      6.214539      3.513681
  H     -12.631079      5.671099      5.323760
  H     -12.897847      4.446161      6.610470
  H     -13.539511      6.116743      6.771245
  H      -9.361489      6.464560      8.568343
  H      -6.266142      4.738592      8.861876
  H      -6.538704      2.074003      5.491165
  H      -6.703679      0.979936      6.866525
  H      -8.639965      2.398275      5.824100
  H     -11.437112      4.221964      5.081641
  N      -2.383391      3.003428      3.805085
  H      -2.032904      3.494357      2.978601
94
Coordinates from ORCA-job orca E -6660.357048855538
  N      -2.762619      0.474217      4.578107
  Mo     -3.266969      2.369354      5.164554
  N      -4.708455      1.573927      6.384189
  C      -4.202809      0.816897      7.528416
  C      -2.733860      0.423678      7.356005
  N      -1.935359      1.522050      6.706554
  C      -0.782531      0.953480      5.950535
  C      -1.340621      0.217296      4.696796
  C      -1.533709      2.528999      7.746322
  C      -1.544450      3.902392      7.106036
  N      -2.759798      3.941005      6.343083
  H      -0.803583      0.587992      3.803656
  H      -1.155049     -0.865520      4.782779
  H      -0.122036      1.784727      5.679025
  H      -0.226800      0.266065      6.607998
  H      -1.516612      4.687975      7.878591
  H      -0.649622      4.045272      6.462708
  H      -2.312747      2.505073      8.518086
  H      -0.572577      2.228684      8.190455
  H      -4.787552     -0.112393      7.676276
  H      -4.333806      1.426023      8.440559
  H      -2.649602     -0.460662      6.720770
  H      -2.269565      0.190890      8.326859
  C      -0.270743     -1.694727     -2.158732
  C      -1.677487     -1.191495     -1.991061
  O      -2.341903     -0.861580     -2.966529
  C      -2.300486     -1.076194     -0.612937
  C      -3.601459     -0.575455     -0.577924
  C      -4.308617     -0.413118      0.616169
  O      -5.562377      0.065772      0.567934
  C      -3.671076     -0.745904      1.847202
  C      -4.391914     -0.541785      3.098051
  O      -5.593118     -0.191974      3.103337
  C      -3.687398     -0.637837      4.458293
  C      -2.362184     -1.265290      1.807341
  C      -1.677218     -1.437923      0.612496
  O      -0.408804     -1.954218      0.594317
  C      -9.847622      9.151500      5.857168
  C      -9.590058      7.940444      5.016218
  O     -10.498578      7.479107      4.295111
  C      -8.283740      7.249458      5.064699
  C      -7.269635      7.654162      5.944275
  C      -6.074264      6.951809      6.056861
  O      -5.114646      7.304375      6.952033
  C      -5.866068      5.800965      5.243572
  C      -4.734326      4.903608      5.400905
  O      -4.741921      3.812249      4.740629
  C      -3.575087      5.112947      6.311625
  C      -6.868032      5.418583      4.331939
  C      -8.074625      6.103529      4.238957
  O      -9.021492      5.638939      3.411256
  C     -12.733508      5.402059      6.311707
  C     -11.478580      5.919146      6.970601
  O     -11.478295      7.024728      7.504275
  C     -10.222186      5.087739      7.004511
  C      -9.234930      5.539369      7.885085
  C      -8.013868      4.886660      8.033304
  O      -7.090566      5.427344      8.851786
  C      -7.770037      3.696527      7.281540
  C      -6.460093      3.045662      7.378163
  O      -5.594230      3.466720      8.173332
  C      -6.118190      1.868773      6.463310
  C      -8.763888      3.243793      6.396564
  C      -9.963433      3.927567      6.224654
  O     -10.799776      3.420044      5.271606
  H       0.435733     -1.078477     -1.585399
  H      -0.017748     -1.675340     -3.223853
  H      -0.173553     -2.715052     -1.762068
  H      -4.075596     -0.311696     -1.523281
  H      -5.884977      0.053981      1.524040
  H      -4.501998     -0.551798      5.189803
  H      -3.192072     -1.614461      4.608220
  H      -1.872602     -1.563291      2.735178
  H      -0.145611     -2.158592      1.509513
  H      -9.983034      8.820454      6.900605
  H      -9.020300      9.871483      5.820220
  H     -10.777773      9.625079      5.527633
  H      -7.433298      8.513690      6.595460
  H      -5.447710      8.028988      7.513289
  H      -3.044307      6.030225      5.965596
  H      -3.965836      5.383604      7.313484
  H      -6.723594      4.528724      3.722767
  H      -9.826482      6.229243      3.584901
  H     -12.669988      5.550561      5.218468
  H     -12.910840      4.337826      6.516558
  H     -13.583659      5.999163      6.659682
  H      -9.433214      6.440833      8.464380
  H      -6.311995      4.785006      8.818686
  H      -6.508553      2.077006      5.457910
  H      -6.687801      0.989985      6.830986
  H      -8.603224      2.359999      5.780815
  H     -11.439909      4.097252      4.992201
  N      -2.338366      3.000490      3.769513
  H      -2.035742      3.497069      2.927569
94
Coordinates from ORCA-job orca E -6660.359685014928
  N      -2.757633      0.449801      4.612356
  Mo     -3.229588      2.365079      5.177176
  N      -4.697763      1.574035      6.383368
  C      -4.186588      0.833191      7.534756
  C      -2.717946      0.433482      7.377394
  N      -1.906053      1.520636      6.722396
  C      -0.762379      0.938436      5.963112
  C      -1.333313      0.191424      4.720773
  C      -1.495380      2.529480      7.757942
  C      -1.522761      3.905534      7.122807
  N      -2.744968      3.936418      6.369734
  H      -0.803749      0.554972      3.820224
  H      -1.146184     -0.890622      4.813359
  H      -0.102901      1.765266      5.674845
  H      -0.200883      0.259412      6.625125
  H      -1.494876      4.685318      7.902066
  H      -0.632715      4.061667      6.476512
  H      -2.264840      2.497490      8.539309
  H      -0.528087      2.232667      8.190960
  H      -4.769295     -0.094721      7.702178
  H      -4.316224      1.455672      8.438788
  H      -2.632275     -0.459474      6.755227
  H      -2.263527      0.209832      8.355394
  C      -0.338098     -1.638455     -2.169191
  C      -1.731047     -1.106204     -1.973690
  O      -2.393465     -0.729507     -2.934150
  C      -2.342454     -1.017768     -0.588566
  C      -3.631273     -0.486461     -0.531747
  C      -4.328890     -0.340858      0.670120
  O      -5.571107      0.169619      0.642380
  C      -3.694273     -0.722613      1.888404
  C      -4.400601     -0.532230      3.149856
  O      -5.591567     -0.149286      3.175554
  C      -3.678819     -0.665887      4.496890
  C      -2.398359     -1.272399      1.827245
  C      -1.722667     -1.429160      0.624152
  O      -0.467102     -1.975087      0.588595
  C      -9.842172      9.132049      5.802451
  C      -9.579181      7.915222      4.971033
  O     -10.487790      7.445409      4.255751
  C      -8.272038      7.226458      5.030813
  C      -7.262452      7.641575      5.911398
  C      -6.065471      6.943482      6.038249
  O      -5.108759      7.316505      6.928974
  C      -5.849910      5.782652      5.241294
  C      -4.716122      4.886417      5.408784
  O      -4.727378      3.788895      4.760062
  C      -3.556245      5.109034      6.315637
  C      -6.846363      5.390129      4.327871
  C      -8.052785      6.072964      4.216485
  O      -8.984547      5.605771      3.372761
  C     -12.734303      5.387911      6.294023
  C     -11.483298      5.901825      6.962997
  O     -11.488494      7.001944      7.508480
  C     -10.225597      5.072264      6.989654
  C      -9.239166      5.516727      7.876382
  C      -8.018618      4.862280      8.020999
  O      -7.094682      5.389980      8.848737
  C      -7.773941      3.679644      7.260502
  C      -6.464216      3.031807      7.362228
  O      -5.605339      3.462170      8.160069
  C      -6.107560      1.854672      6.449848
  C      -8.764597      3.233909      6.368479
  C      -9.964053      3.919042      6.199650
  O     -10.801573      3.415441      5.245481
  H       0.388065     -1.058780     -1.581666
  H      -0.092121     -1.591537     -3.235448
  H      -0.262950     -2.673123     -1.805054
  H      -4.103080     -0.183557     -1.467134
  H      -5.888438      0.139888      1.599959
  H      -4.479055     -0.601856      5.246455
  H      -3.170777     -1.639359      4.614734
  H      -1.911395     -1.605711      2.745327
  H      -0.206750     -2.212257      1.497061
  H      -9.982632      8.809029      6.847947
  H      -9.015222      9.853180      5.766113
  H     -10.771750      9.602351      5.465772
  H      -7.429088      8.510876      6.549680
  H      -5.448341      8.046533      7.480120
  H      -3.028658      6.023139      5.954054
  H      -3.948936      5.404977      7.310196
  H      -6.693842      4.496908      3.724444
  H      -9.785948      6.211428      3.511745
  H     -12.668285      5.551012      5.202399
  H     -12.905270      4.318827      6.481119
  H     -13.588753      5.976161      6.647038
  H      -9.439602      6.411893      8.465466
  H      -6.320618      4.743783      8.813938
  H      -6.492994      2.057301      5.440965
  H      -6.677347      0.973538      6.812761
  H      -8.600616      2.354628      5.746063
  H     -11.444409      4.092925      4.970258
  N      -2.321405      2.976220      3.767251
  H      -2.074716      3.482153      2.912563
94
Coordinates from ORCA-job orca E -6660.361718038284
  N      -2.750233      0.432649      4.653740
  Mo     -3.193981      2.360006      5.202246
  N      -4.679242      1.573424      6.393748
  C      -4.164594      0.851129      7.555139
  C      -2.696521      0.441974      7.410238
  N      -1.873086      1.516650      6.747426
  C      -0.739365      0.921425      5.982361
  C      -1.324393      0.170323      4.748846
  C      -1.445336      2.527192      7.775216
  C      -1.491344      3.903975      7.141840
  N      -2.724694      3.925532      6.404593
  H      -0.803458      0.530274      3.841763
  H      -1.136643     -0.911336      4.843634
  H      -0.080880      1.743698      5.678366
  H      -0.171492      0.247462      6.643956
  H      -1.459581      4.680397      7.924710
  H      -0.611110      4.070816      6.485550
  H      -2.197947      2.492216      8.572896
  H      -0.468219      2.236852      8.189844
  H      -4.748589     -0.071764      7.745132
  H      -4.290089      1.490608      8.448315
  H      -2.612262     -0.460632      6.801346
  H      -2.252743      0.227643      8.395021
  C      -0.438679     -1.580398     -2.181371
  C      -1.815164     -1.016017     -1.959175
  O      -2.474749     -0.593987     -2.903125
  C      -2.410612     -0.951962     -0.566922
  C      -3.685438     -0.390299     -0.479254
  C      -4.365364     -0.260816      0.734578
  O      -5.593718      0.284295      0.737965
  C      -3.727373     -0.692026      1.934172
  C      -4.413312     -0.514934      3.209115
  O      -5.593690     -0.104277      3.258910
  C      -3.669023     -0.685572      4.539448
  C      -2.446255     -1.271691      1.841848
  C      -1.788058     -1.412367      0.626367
  O      -0.547013     -1.987998      0.560697
  C      -9.824819      9.122827      5.760077
  C      -9.546462      7.905880      4.933065
  O     -10.439881      7.437955      4.198146
  C      -8.240879      7.217457      5.012988
  C      -7.234089      7.641104      5.892642
  C      -6.036270      6.945279      6.029528
  O      -5.077178      7.336827      6.910437
  C      -5.819022      5.773308      5.249382
  C      -4.686495      4.876115      5.426823
  O      -4.704442      3.771260      4.792449
  C      -3.523279      5.107007      6.328278
  C      -6.813359      5.371485      4.337740
  C      -8.017894      6.055387      4.212389
  O      -8.946343      5.581027      3.368754
  C     -12.742510      5.324946      6.224674
  C     -11.502040      5.854047      6.901619
  O     -11.521650      6.957673      7.439821
  C     -10.238465      5.034808      6.941722
  C      -9.260716      5.491596      7.832249
  C      -8.035829      4.847846      7.988520
  O      -7.124222      5.386286      8.823354
  C      -7.775252      3.663739      7.233790
  C      -6.462098      3.024759      7.347435
  O      -5.610233      3.464041      8.148418
  C      -6.090493      1.842748      6.444861
  C      -8.757039      3.206075      6.337672
  C      -9.962361      3.879080      6.160033
  O     -10.793407      3.359030      5.209432
  H       0.307321     -1.037820     -1.582880
  H      -0.198561     -1.509977     -3.247599
  H      -0.389949     -2.626953     -1.847089
  H      -4.159609     -0.048310     -1.399920
  H      -5.898520      0.239271      1.698725
  H      -4.450747     -0.651016      5.310969
  H      -3.146179     -1.654173      4.617103
  H      -1.956797     -1.640441      2.745024
  H      -0.282802     -2.258946      1.458427
  H      -9.990334      8.800476      6.802190
  H      -8.995473      9.842035      5.744148
  H     -10.745073      9.596024      5.402320
  H      -7.400249      8.520455      6.517374
  H      -5.418240      8.073593      7.451798
  H      -2.989642      6.009867      5.947257
  H      -3.910061      5.429062      7.317066
  H      -6.659486      4.471735      3.744069
  H      -9.747153      6.189877      3.495266
  H     -12.667415      5.483992      5.132740
  H     -12.904256      4.254684      6.414434
  H     -13.605795      5.906246      6.567497
  H      -9.472691      6.387413      8.416368
  H      -6.342284      4.749243      8.794841
  H      -6.467381      2.038703      5.431569
  H      -6.660571      0.961612      6.806853
  H      -8.581679      2.324935      5.720853
  H     -11.446901      4.025433      4.931541
  N      -2.311031      2.960154      3.780540
  H      -2.118710      3.476218      2.917910
94
Coordinates from ORCA-job orca E -6660.363500948054
  N      -2.741441      0.413854      4.702804
  Mo     -3.170545      2.344907      5.234562
  N      -4.657492      1.558499      6.413293
  C      -4.136796      0.859266      7.586040
  C      -2.667754      0.445750      7.449698
  N      -1.840406      1.510522      6.776697
  C      -0.715181      0.907371      6.003911
  C      -1.313617      0.151524      4.779767
  C      -1.394936      2.526535      7.791222
  C      -1.468250      3.901393      7.154798
  N      -2.715940      3.904698      6.438046
  H      -0.805302      0.510354      3.865076
  H      -1.121781     -0.929205      4.875270
  H      -0.061824      1.727822      5.683633
  H      -0.137164      0.239441      6.662248
  H      -1.433718      4.678328      7.937154
  H      -0.602885      4.080049      6.482665
  H      -2.124415      2.489595      8.610076
  H      -0.404078      2.250663      8.181726
  H      -4.720114     -0.058380      7.800661
  H      -4.258288      1.517872      8.466221
  H      -2.583201     -0.466011      6.853764
  H      -2.232870      0.242758      8.440484
  C      -0.548706     -1.484071     -2.192811
  C      -1.914614     -0.907689     -1.936773
  O      -2.580901     -0.451173     -2.860071
  C      -2.489170     -0.874870     -0.536085
  C      -3.756881     -0.302636     -0.413682
  C      -4.417727     -0.197986      0.812733
  O      -5.640659      0.359430      0.848140
  C      -3.767154     -0.666051      1.991814
  C      -4.429097     -0.507725      3.282902
  O      -5.601791     -0.082152      3.363009
  C      -3.655380     -0.708885      4.591396
  C      -2.493671     -1.255742      1.864160
  C      -1.854717     -1.372758      0.635467
  O      -0.621338     -1.959782      0.537710
  C      -9.792915      9.126368      5.710988
  C      -9.509932      7.909570      4.885312
  O     -10.397628      7.447042      4.140373
  C      -8.209752      7.212664      4.983674
  C      -7.204372      7.639921      5.863426
  C      -6.010275      6.939967      6.013352
  O      -5.048837      7.340856      6.888353
  C      -5.796088      5.755951      5.251670
  C      -4.667163      4.857377      5.442444
  O      -4.689787      3.742770      4.827795
  C      -3.498951      5.098388      6.336618
  C      -6.788321      5.348371      4.340550
  C      -7.986773      6.039669      4.197466
  O      -8.908824      5.561806      3.349551
  C     -12.737765      5.277261      6.139928
  C     -11.503335      5.811066      6.825389
  O     -11.528933      6.918201      7.356023
  C     -10.241329      4.991945      6.885512
  C      -9.273431      5.456318      7.783136
  C      -8.049337      4.816495      7.957027
  O      -7.148497      5.360764      8.799903
  C      -7.775961      3.630001      7.211041
  C      -6.460604      3.000948      7.342159
  O      -5.618487      3.454791      8.145445
  C      -6.071682      1.813867      6.451430
  C      -8.746662      3.164112      6.307204
  C      -9.953430      3.831060      6.114410
  O     -10.771950      3.300532      5.159611
  H       0.211887     -0.967595     -1.589737
  H      -0.320803     -1.388080     -3.259642
  H      -0.511192     -2.540007     -1.888025
  H      -4.241077      0.068227     -1.317740
  H      -5.934006      0.289612      1.810586
  H      -4.413603     -0.709402      5.387721
  H      -3.114459     -1.669091      4.624289
  H      -1.993202     -1.649800      2.750451
  H      -0.348629     -2.259042      1.423695
  H      -9.978894      8.803467      6.749277
  H      -8.958191      9.839345      5.711138
  H     -10.702873      9.607519      5.337773
  H      -7.367250      8.528826      6.475423
  H      -5.386746      8.086884      7.418709
  H      -2.954008      5.982976      5.930319
  H      -3.873787      5.448465      7.319896
  H      -6.636511      4.441579      3.757325
  H      -9.704258      6.182081      3.455199
  H     -12.649444      5.428310      5.047711
  H     -12.903828      4.209143      6.337986
  H     -13.603936      5.862001      6.469165
  H      -9.493060      6.355650      8.358959
  H      -6.362695      4.729063      8.778779
  H      -6.440489      2.001853      5.433961
  H      -6.637171      0.931380      6.815609
  H      -8.561238      2.281336      5.695851
  H     -11.430723      3.958880      4.875679
  N      -2.318424      2.946505      3.792460
  H      -2.181806      3.471775      2.924537
94
Coordinates from ORCA-job orca E -6660.365112352109
  N      -2.721770      0.395354      4.765950
  Mo     -3.145335      2.324616      5.285894
  N      -4.626095      1.533779      6.451456
  C      -4.096797      0.861486      7.636634
  C      -2.625911      0.446057      7.505460
  N      -1.797507      1.501792      6.821074
  C      -0.680707      0.893079      6.038628
  C      -1.292480      0.133672      4.823425
  C      -1.334806      2.524813      7.820207
  C      -1.440956      3.897263      7.181959
  N      -2.703968      3.878346      6.488383
  H      -0.797258      0.492569      3.901481
  H      -1.097298     -0.946565      4.917438
  H      -0.033282      1.713254      5.704994
  H      -0.092622      0.229719      6.692199
  H      -1.405356      4.675953      7.962647
  H      -0.593091      4.089585      6.491638
  H      -2.037379      2.483606      8.662057
  H      -0.328764      2.266170      8.182180
  H      -4.678208     -0.050774      7.876484
  H      -4.214374      1.540522      8.502043
  H      -2.540168     -0.473771      6.921939
  H      -2.197718      0.255475      8.501482
  C      -0.715656     -1.366056     -2.227906
  C      -2.064325     -0.775368     -1.917534
  O      -2.746240     -0.278962     -2.808340
  C      -2.602568     -0.776939     -0.502242
  C      -3.858181     -0.190578     -0.330725
  C      -4.486611     -0.111891      0.914202
  O      -5.698657      0.465305      0.996570
  C      -3.814792     -0.623479      2.062903
  C      -4.443419     -0.489376      3.374734
  O      -5.609239     -0.055342      3.493494
  C      -3.635025     -0.728115      4.654511
  C      -2.553351     -1.225768      1.885989
  C      -1.946938     -1.317409      0.638572
  O      -0.725548     -1.919784      0.494708
  C      -9.759390      9.127890      5.643090
  C      -9.468416      7.902639      4.833080
  O     -10.342786      7.440025      4.073099
  C      -8.172968      7.200004      4.957597
  C      -7.170049      7.636725      5.835285
  C      -5.979944      6.933410      6.002141
  O      -5.015416      7.348214      6.867756
  C      -5.770417      5.733305      5.264676
  C      -4.645161      4.834581      5.472692
  O      -4.671815      3.709909      4.879267
  C      -3.470366      5.084963      6.358380
  C      -6.760671      5.314302      4.356603
  C      -7.952564      6.012657      4.192662
  O      -8.871342      5.529172      3.344747
  C     -12.710889      5.211004      5.990100
  C     -11.492924      5.756215      6.696781
  O     -11.530760      6.871752      7.208449
  C     -10.231479      4.939995      6.795645
  C      -9.280581      5.421314      7.702156
  C      -8.058658      4.787332      7.908695
  O      -7.175997      5.346926      8.760341
  C      -7.767814      3.590559      7.185138
  C      -6.450995      2.971630      7.345256
  O      -5.621547      3.443946      8.151354
  C      -6.043810      1.773699      6.476828
  C      -8.721589      3.107240      6.272371
  C      -9.928032      3.766221      6.049979
  O     -10.730728      3.214597      5.094309
  H       0.069245     -0.881078     -1.629947
  H      -0.514036     -1.240568     -3.297116
  H      -0.689653     -2.431680     -1.957567
  H      -4.358755      0.214249     -1.211176
  H      -5.967167      0.376134      1.964372
  H      -4.365721     -0.764137      5.475918
  H      -3.082201     -1.681533      4.637685
  H      -2.034940     -1.650084      2.747905
  H      -0.438559     -2.251066      1.364784
  H      -9.969985      8.814113      6.679389
  H      -8.919663      9.834995      5.656059
  H     -10.656952      9.613117      5.245540
  H      -7.329635      8.538583      6.429133
  H      -5.348472      8.108080      7.381430
  H      -2.910929      5.946141      5.923420
  H      -3.829451      5.463792      7.335730
  H      -6.611898      4.396975      3.789128
  H      -9.659101      6.163159      3.428552
  H     -12.594964      5.345985      4.898246
  H     -12.882970      4.146385      6.202337
  H     -13.584984      5.799992      6.289759
  H      -9.511688      6.330095      8.258559
  H      -6.384330      4.721507      8.756837
  H      -6.404233      1.946037      5.453850
  H      -6.601756      0.890437      6.849310
  H      -8.523379      2.215937      5.677368
  H     -11.396814      3.860629      4.798929
  N      -2.335476      2.935215      3.826340
  H      -2.263261      3.471579      2.957032
94
Coordinates from ORCA-job orca E -6660.366539051513
  N      -2.702727      0.362568      4.832305
  Mo     -3.133492      2.287593      5.338552
  N      -4.600672      1.493874      6.497129
  C      -4.058877      0.853564      7.694832
  C      -2.585826      0.438968      7.565477
  N      -1.760213      1.485550      6.866066
  C      -0.650680      0.872217      6.076110
  C      -1.272599      0.104442      4.871845
  C      -1.284810      2.520520      7.845726
  C      -1.426115      3.887740      7.202185
  N      -2.702901      3.842244      6.531703
  H      -0.789636      0.460816      3.942465
  H      -1.073616     -0.974937      4.967226
  H      -0.010120      1.692743      5.730033
  H      -0.053085      0.215377      6.727337
  H      -1.391857      4.671845      7.977410
  H      -0.596113      4.091640      6.493877
  H      -1.960659      2.475672      8.708772
  H      -0.264614      2.281519      8.179892
  H      -4.636224     -0.053349      7.961477
  H      -4.172087      1.554641      8.543157
  H      -2.498272     -0.489055      6.995683
  H      -2.160392      0.264083      8.565500
  C      -0.877600     -1.184337     -2.246435
  C      -2.217245     -0.602868     -1.884620
  O      -2.919806     -0.076619     -2.741401
  C      -2.720562     -0.652005     -0.457512
  C      -3.972303     -0.075160     -0.234842
  C      -4.568859     -0.040162      1.027229
  O      -5.782130      0.526621      1.157733
  C      -3.866295     -0.586021      2.141311
  C      -4.460519     -0.488971      3.473359
  O      -5.619597     -0.049816      3.634035
  C      -3.615972     -0.760566      4.720984
  C      -2.608371     -1.177500      1.912453
  C      -2.035171     -1.227851      0.647327
  O      -0.817011     -1.821971      0.451627
  C      -9.710445      9.133892      5.537822
  C      -9.419619      7.900269      4.741086
  O     -10.286310      7.441365      3.970431
  C      -8.134260      7.183259      4.895312
  C      -7.135568      7.627399      5.773929
  C      -5.954214      6.916125      5.965499
  O      -4.989852      7.340271      6.826701
  C      -5.752458      5.697851      5.256833
  C      -4.634225      4.797137      5.489170
  O      -4.667114      3.659712      4.923469
  C      -3.452128      5.059600      6.364436
  C      -6.738634      5.268619      4.349263
  C      -7.919728      5.978108      4.156325
  O      -8.833237      5.488684      3.306522
  C     -12.667969      5.163416      5.860866
  C     -11.461418      5.713404      6.583830
  O     -11.503269      6.837533      7.075329
  C     -10.206626      4.892256      6.723002
  C      -9.270716      5.386024      7.637861
  C      -8.054958      4.751933      7.877712
  O      -7.188585      5.323033      8.737575
  C      -7.753454      3.543483      7.177308
  C      -6.438010      2.928327      7.363365
  O      -5.617152      3.413931      8.170565
  C      -6.020858      1.719306      6.516696
  C      -8.692925      3.047229      6.256786
  C      -9.894608      3.704065      6.004187
  O     -10.681840      3.137288      5.045205
  H      -0.077907     -0.719867     -1.652063
  H      -0.701630     -1.024123     -3.315462
  H      -0.847808     -2.258303     -2.012194
  H      -4.496266      0.356136     -1.088555
  H      -6.029477      0.396854      2.126425
  H      -4.317980     -0.829110      5.565424
  H      -3.055662     -1.707369      4.656773
  H      -2.063938     -1.624294      2.746529
  H      -0.508775     -2.184144      1.301842
  H      -9.942969      8.828366      6.571621
  H      -8.862884      9.830946      5.562386
  H     -10.594044      9.627780      5.120255
  H      -7.290444      8.543482      6.346649
  H      -5.315749      8.117153      7.318839
  H      -2.876669      5.891187      5.895217
  H      -3.793860      5.473096      7.332671
  H      -6.594722      4.338639      3.801796
  H      -9.611312      6.138543      3.363319
  H     -12.525593      5.276128      4.769705
  H     -12.855375      4.105440      6.092258
  H     -13.543755      5.764831      6.129166
  H      -9.507995      6.305377      8.173665
  H      -6.394980      4.698940      8.753634
  H      -6.377910      1.872746      5.489824
  H      -6.569173      0.835992      6.901954
  H      -8.487006      2.146796      5.678518
  H     -11.349826      3.775176      4.737372
  N      -2.371706      2.909384      3.856082
  H      -2.368616      3.453098      2.988136
94
Coordinates from ORCA-job orca E -6660.367792007126
  N      -2.676667      0.339106      4.891847
  Mo     -3.123979      2.257578      5.394879
  N      -4.579056      1.457682      6.543836
  C      -4.023662      0.849017      7.752537
  C      -2.548810      0.434656      7.623305
  N      -1.724437      1.473833      6.912375
  C      -0.620155      0.858572      6.116652
  C      -1.246528      0.085621      4.919198
  C      -1.240742      2.518681      7.876992
  C      -1.415613      3.882182      7.233759
  N      -2.703575      3.813102      6.584166
  H      -0.770731      0.441586      3.985821
  H      -1.044627     -0.993372      5.013567
  H       0.015552      1.680599      5.765084
  H      -0.016540      0.205803      6.766455
  H      -1.384750      4.669481      8.005863
  H      -0.601528      4.099228      6.511097
  H      -1.892340      2.466331      8.757838
  H      -0.208755      2.296512      8.185009
  H      -4.596673     -0.052788      8.043124
  H      -4.132122      1.570541      8.583993
  H      -2.459822     -0.499617      7.064462
  H      -2.124653      0.272814      8.626138
  C      -1.034859     -1.056406     -2.275453
  C      -2.358181     -0.470711     -1.864646
  O      -3.077519      0.082819     -2.689415
  C      -2.825073     -0.549521     -0.425997
  C      -4.066080      0.030255     -0.157909
  C      -4.629267      0.039125      1.119719
  O      -5.832577      0.615698      1.294124
  C      -3.902455     -0.539238      2.201778
  C      -4.463766     -0.474632      3.550674
  O      -5.623352     -0.049899      3.749188
  C      -3.590242     -0.781765      4.768107
  C      -2.653736     -1.130174      1.927162
  C      -2.114779     -1.154460      0.646780
  O      -0.906289     -1.751325      0.404598
  C      -9.664777      9.140913      5.460980
  C      -9.377609      7.896770      4.679917
  O     -10.240340      7.437059      3.905664
  C      -8.100148      7.169358      4.856028
  C      -7.100630      7.624375      5.727892
  C      -5.926357      6.907032      5.938344
  O      -4.956898      7.343859      6.787047
  C      -5.737193      5.669689      5.260119
  C      -4.625824      4.766112      5.513364
  O      -4.668217      3.617653      4.973303
  C      -3.435401      5.038468      6.376764
  C      -6.724691      5.227951      4.360252
  C      -7.896333      5.946551      4.144256
  O      -8.811027      5.450346      3.299666
  C     -12.635612      5.115620      5.738651
  C     -11.433567      5.673675      6.463132
  O     -11.474585      6.808283      6.929477
  C     -10.185307      4.848061      6.638476
  C      -9.260061      5.358100      7.554985
  C      -8.051681      4.722786      7.827284
  O      -7.195464      5.305141      8.689341
  C      -7.745470      3.499957      7.156294
  C      -6.432635      2.889549      7.373106
  O      -5.624954      3.394994      8.181340
  C      -6.001753      1.666311      6.556149
  C      -8.673575      2.987136      6.233634
  C      -9.870122      3.641578      5.951911
  O     -10.646703      3.054075      4.996993
  H      -0.214842     -0.614055     -1.692306
  H      -0.886348     -0.872754     -3.344842
  H      -1.009925     -2.135738     -2.067204
  H      -4.607829      0.486340     -0.987177
  H      -6.052154      0.472703      2.268093
  H      -4.268012     -0.886686      5.629217
  H      -3.025218     -1.721159      4.655632
  H      -2.089019     -1.598008      2.735775
  H      -0.579990     -2.138534      1.236912
  H      -9.907565      8.846290      6.495368
  H      -8.811802      9.830979      5.487033
  H     -10.539990      9.638733      5.030798
  H      -7.247793      8.555327      6.277894
  H      -5.272264      8.139000      7.256147
  H      -2.844859      5.838655      5.873401
  H      -3.759608      5.487800      7.333967
  H      -6.588886      4.284273      3.834804
  H      -9.577724      6.115976      3.333124
  H     -12.477894      5.198207      4.647031
  H     -12.837535      4.066529      5.996783
  H     -13.509270      5.731677      5.979099
  H      -9.499649      6.290575      8.066269
  H      -6.402719      4.680119      8.723417
  H      -6.354580      1.791283      5.524345
  H      -6.538921      0.783633      6.957623
  H      -8.464034      2.073582      5.677912
  H     -11.317476      3.681773      4.675301
  N      -2.413553      2.898439      3.894052
  H      -2.486457      3.452171      3.035328
94
Coordinates from ORCA-job orca E -6660.369003679562
  N      -2.671659      0.292617      4.935057
  Mo     -3.140611      2.208062      5.429595
  N      -4.581408      1.416808      6.585781
  C      -4.005399      0.843093      7.803018
  C      -2.531798      0.423334      7.665767
  N      -1.709240      1.450908      6.935720
  C      -0.611479      0.828065      6.138263
  C      -1.242292      0.042859      4.953617
  C      -1.215751      2.510784      7.879320
  C      -1.420992      3.866733      7.229594
  N      -2.720034      3.775279      6.603759
  H      -0.771105      0.390738      4.014474
  H      -1.039120     -1.035501      5.054618
  H       0.021344      1.648337      5.777287
  H      -0.003504      0.182378      6.791415
  H      -1.390170      4.661683      7.993948
  H      -0.622712      4.089827      6.491320
  H      -1.842962      2.456955      8.777440
  H      -0.173613      2.303066      8.161695
  H      -4.575126     -0.049765      8.124234
  H      -4.100019      1.588892      8.614192
  H      -2.447794     -0.518928      7.119891
  H      -2.101918      0.276599      8.668648
  C      -1.095597     -0.890955     -2.276729
  C      -2.419327     -0.329408     -1.835145
  O      -3.153481      0.238115     -2.636804
  C      -2.870986     -0.449986     -0.393495
  C      -4.116927      0.106416     -0.101187
  C      -4.668918      0.074648      1.181109
  O      -5.879626      0.627618      1.379410
  C      -3.924810     -0.520791      2.241565
  C      -4.474756     -0.496878      3.596192
  O      -5.635798     -0.082439      3.813836
  C      -3.586739     -0.824331      4.796677
  C      -2.670049     -1.086422      1.942995
  C      -2.142870     -1.071523      0.657942
  O      -0.928280     -1.645048      0.390551
  C      -9.622278      9.151168      5.361882
  C      -9.345224      7.894844      4.596473
  O     -10.205810      7.438519      3.818252
  C      -8.078516      7.152827      4.791348
  C      -7.075416      7.613294      5.655892
  C      -5.910801      6.885354      5.882615
  O      -4.934000      7.329162      6.718548
  C      -5.740550      5.629819      5.233766
  C      -4.638213      4.719621      5.505971
  O      -4.698111      3.557747      4.998208
  C      -3.434722      5.004057      6.348922
  C      -6.733074      5.180758      4.343124
  C      -7.891823      5.913611      4.105310
  O      -8.810834      5.417845      3.264753
  C     -12.607800      5.102216      5.705960
  C     -11.405748      5.665620      6.426043
  O     -11.443311      6.807751      6.873556
  C     -10.160855      4.837467      6.619051
  C      -9.239117      5.356254      7.534138
  C      -8.036925      4.716803      7.826538
  O      -7.188090      5.303984      8.691955
  C      -7.732966      3.482983      7.173779
  C      -6.425678      2.864409      7.405351
  O      -5.616699      3.373575      8.210148
  C      -6.004211      1.625281      6.610129
  C      -8.657638      2.962991      6.251863
  C      -9.849238      3.618641      5.953757
  O     -10.623525      3.017892      5.004913
  H      -0.272357     -0.455731     -1.692957
  H      -0.963236     -0.678548     -3.342970
  H      -1.056702     -1.974812     -2.096292
  H      -4.672060      0.575287     -0.914351
  H      -6.090258      0.450916      2.350252
  H      -4.250121     -0.957532      5.666273
  H      -3.018782     -1.757303      4.650416
  H      -2.090130     -1.563801      2.735071
  H      -0.590484     -2.050421      1.209676
  H      -9.872134      8.869496      6.398148
  H      -8.761771      9.831790      5.386294
  H     -10.489133      9.655201      4.922216
  H      -7.210474      8.558251      6.184476
  H      -5.234641      8.142832      7.164966
  H      -2.832445      5.767649      5.804156
  H      -3.737289      5.497313      7.290733
  H      -6.609932      4.223889      3.838871
  H      -9.560909      6.102937      3.274151
  H     -12.446090      5.162883      4.613648
  H     -12.818250      4.059543      5.983225
  H     -13.478602      5.728142      5.930804
  H      -9.477203      6.297197      8.030178
  H      -6.398150      4.675042      8.740489
  H      -6.366324      1.723881      5.579038
  H      -6.534020      0.748996      7.034504
  H      -8.450557      2.039555      5.711576
  H     -11.297840      3.638117      4.676461
  N      -2.486068      2.860105      3.906848
  H      -2.638581      3.418244      3.061160
94
Coordinates from ORCA-job orca E -6660.370175515571
  N      -2.666550      0.247785      4.969901
  Mo     -3.162877      2.161391      5.459306
  N      -4.592539      1.380489      6.625093
  C      -3.995431      0.844187      7.850639
  C      -2.526380      0.414404      7.703479
  N      -1.701705      1.428292      6.954112
  C      -0.608833      0.793175      6.162148
  C      -1.239705     -0.003800      4.989028
  C      -1.198475      2.502344      7.878214
  C      -1.424851      3.850242      7.220529
  N      -2.733097      3.744656      6.616991
  H      -0.763914      0.330527      4.046608
  H      -1.040563     -1.082170      5.101059
  H       0.027104      1.608107      5.794484
  H      -0.002924      0.153394      6.823462
  H      -1.391059      4.653309      7.976516
  H      -0.638897      4.073898      6.469279
  H      -1.805443      2.450560      8.790191
  H      -0.149343      2.302765      8.138970
  H      -4.563249     -0.036966      8.203734
  H      -4.072417      1.615995      8.638550
  H      -2.451980     -0.535524      7.169423
  H      -2.088516      0.280533      8.704902
  C      -1.117291     -0.761561     -2.273044
  C      -2.440013     -0.211727     -1.814670
  O      -3.178141      0.371349     -2.601357
  C      -2.887425     -0.364612     -0.373894
  C      -4.136130      0.177600     -0.067922
  C      -4.684662      0.114210      1.215261
  O      -5.898944      0.653071      1.428703
  C      -3.934223     -0.499242      2.260271
  C      -4.480451     -0.508978      3.615752
  O      -5.642825     -0.100937      3.844160
  C      -3.588553     -0.857806      4.806846
  C      -2.675887     -1.049911      1.947944
  C      -2.152383     -1.003164      0.662302
  O      -0.933630     -1.560206      0.378709
  C      -9.581205      9.165977      5.297527
  C      -9.323247      7.896476      4.547157
  O     -10.192540      7.442653      3.777452
  C      -8.065553      7.140048      4.749365
  C      -7.048241      7.611725      5.590955
  C      -5.888803      6.877001      5.823932
  O      -4.895343      7.337126      6.630326
  C      -5.743251      5.600304      5.210606
  C      -4.649848      4.680687      5.495553
  O      -4.736495      3.506684      5.021043
  C      -3.428840      4.973675      6.311044
  C      -6.751055      5.139097      4.344057
  C      -7.901751      5.881064      4.094742
  O      -8.834937      5.375593      3.275651
  C     -12.601495      5.090026      5.704253
  C     -11.388074      5.664764      6.394809
  O     -11.412768      6.819256      6.810592
  C     -10.148020      4.831985      6.600644
  C      -9.216538      5.367244      7.496312
  C      -8.019604      4.723005      7.801460
  O      -7.161487      5.321243      8.650068
  C      -7.730766      3.470887      7.178803
  C      -6.429401      2.845305      7.424476
  O      -5.618490      3.365930      8.219799
  C      -6.015955      1.585789      6.660175
  C      -8.664329      2.935705      6.274798
  C      -9.852925      3.592477      5.967834
  O     -10.639282      2.970129      5.042566
  H      -0.291727     -0.337115     -1.684522
  H      -0.990952     -0.527468     -3.335439
  H      -1.074268     -1.848675     -2.113936
  H      -4.696436      0.659471     -0.869760
  H      -6.106521      0.448136      2.395349
  H      -4.247374     -1.009589      5.678237
  H      -3.026098     -1.790190      4.635343
  H      -2.090051     -1.539102      2.728089
  H      -0.590483     -1.981496      1.187416
  H      -9.822732      8.899839      6.339879
  H      -8.713784      9.838225      5.306460
  H     -10.446720      9.673782      4.859832
  H      -7.165865      8.573190      6.093103
  H      -5.178098      8.171179      7.049966
  H      -2.817884      5.697143      5.722195
  H      -3.705998      5.515123      7.233480
  H      -6.645801      4.165805      3.867885
  H      -9.574451      6.072578      3.270596
  H     -12.452988      5.112942      4.608807
  H     -12.817575      4.058292      6.016599
  H     -13.464550      5.730572      5.917464
  H      -9.443190      6.323588      7.967456
  H      -6.376665      4.686916      8.707747
  H      -6.389437      1.646269      5.630448
  H      -6.535969      0.719080      7.115414
  H      -8.469366      1.995470      5.759747
  H     -11.319127      3.580658      4.707471
  N      -2.557123      2.816120      3.917152
  H      -2.787563      3.377169      3.090708
94
Coordinates from ORCA-job orca E -6660.371156370141
  N      -2.654940      0.211717      4.992917
  Mo     -3.193811      2.119680      5.476455
  N      -4.611880      1.345830      6.653326
  C      -3.993163      0.842694      7.884310
  C      -2.528354      0.407718      7.726181
  N      -1.705496      1.415085      6.963140
  C      -0.609020      0.773795      6.184041
  C      -1.230426     -0.038061      5.019735
  C      -1.202102      2.502677      7.873049
  C      -1.445653      3.841359      7.204678
  N      -2.758993      3.722373      6.616522
  H      -0.745345      0.282428      4.076427
  H      -1.032223     -1.115428      5.146008
  H       0.028492      1.585261      5.811306
  H      -0.005464      0.143466      6.856783
  H      -1.412368      4.651846      7.953155
  H      -0.667968      4.066004      6.445273
  H      -1.796414      2.452992      8.793517
  H      -0.148224      2.313349      8.120941
  H      -4.556238     -0.028670      8.265994
  H      -4.054575      1.636833      8.650649
  H      -2.461166     -0.546463      7.198122
  H      -2.082103      0.281880      8.725081
  C      -1.105008     -0.701711     -2.279954
  C      -2.422742     -0.145825     -1.814583
  O      -3.155163      0.454619     -2.593826
  C      -2.871836     -0.314491     -0.376086
  C      -4.118283      0.229601     -0.063918
  C      -4.667693      0.152723      1.218769
  O      -5.876152      0.700499      1.440792
  C      -3.921989     -0.480143      2.255541
  C      -4.469584     -0.512929      3.609281
  O      -5.636363     -0.118502      3.842450
  C      -3.580808     -0.881881      4.796866
  C      -2.665063     -1.031853      1.936810
  C      -2.139907     -0.968950      0.652283
  O      -0.922366     -1.525140      0.361614
  C      -9.561901      9.183405      5.235107
  C      -9.315492      7.906012      4.493024
  O     -10.189827      7.454541      3.728004
  C      -8.067261      7.136710      4.703082
  C      -7.041797      7.606724      5.535727
  C      -5.890209      6.860997      5.774870
  O      -4.887987      7.323386      6.568936
  C      -5.764002      5.572160      5.183214
  C      -4.679815      4.641841      5.477069
  O      -4.790347      3.457972      5.033253
  C      -3.443184      4.945568      6.264213
  C      -6.781338      5.111552      4.327408
  C      -7.920537      5.867167      4.065800
  O      -8.859870      5.366079      3.250604
  C     -12.590149      5.102014      5.738823
  C     -11.370532      5.677125      6.417594
  O     -11.386098      6.836661      6.819750
  C     -10.136445      4.837841      6.628280
  C      -9.199277      5.373255      7.518471
  C      -8.007543      4.721363      7.828859
  O      -7.146848      5.317477      8.676605
  C      -7.728710      3.462709      7.213458
  C      -6.434082      2.824437      7.461123
  O      -5.615113      3.340017      8.251505
  C      -6.035325      1.554026      6.707856
  C      -8.668016      2.928633      6.314695
  C      -9.852780      3.591001      6.005894
  O     -10.644605      2.966731      5.086642
  H      -0.275130     -0.291144     -1.687328
  H      -0.977504     -0.456952     -3.339791
  H      -1.070222     -1.790909     -2.132268
  H      -4.675573      0.725560     -0.859218
  H      -6.080677      0.491450      2.407876
  H      -4.243774     -1.046433      5.663918
  H      -3.025402     -1.815598      4.607437
  H      -2.082846     -1.535770      2.710049
  H      -0.580311     -1.958229      1.164406
  H      -9.794799      8.928196      6.282179
  H      -8.691375      9.852007      5.231844
  H     -10.428485      9.692023      4.800663
  H      -7.146108      8.576694      6.024306
  H      -5.156999      8.170582      6.970796
  H      -2.830217      5.633743      5.635751
  H      -3.698465      5.531345      7.165631
  H      -6.690235      4.129101      3.867292
  H      -9.584447      6.077511      3.226990
  H     -12.447827      5.105416      4.642225
  H     -12.812212      4.076379      6.067360
  H     -13.447413      5.752565      5.945204
  H      -9.418360      6.335124      7.981951
  H      -6.370438      4.674505      8.745697
  H      -6.426499      1.591599      5.683433
  H      -6.545905      0.695184      7.188058
  H      -8.480577      1.983128      5.806393
  H     -11.326329      3.575239      4.751483
  N      -2.624067      2.778803      3.916723
  H      -2.919560      3.342543      3.112293
94
Coordinates from ORCA-job orca E -6660.372050208643
  N      -2.663306      0.145406      5.034244
  Mo     -3.222322      2.053843      5.497081
  N      -4.623416      1.303979      6.702140
  C      -3.977404      0.847590      7.939861
  C      -2.520281      0.394886      7.764748
  N      -1.701605      1.381967      6.969343
  C      -0.612400      0.719071      6.199481
  C      -1.242829     -0.115200      5.058141
  C      -1.183036      2.486877      7.849894
  C      -1.439946      3.810088      7.158100
  N      -2.764914      3.681346      6.598493
  H      -0.756390      0.177843      4.106005
  H      -1.052790     -1.191346      5.208106
  H       0.027104      1.518366      5.804137
  H      -0.007243      0.102374      6.883170
  H      -1.393650      4.634486      7.891054
  H      -0.676919      4.022551      6.380618
  H      -1.757411      2.455081      8.783816
  H      -0.123845      2.304945      8.079147
  H      -4.536795     -0.003804      8.367974
  H      -4.014097      1.673607      8.673061
  H      -2.471056     -0.569579      7.253056
  H      -2.059061      0.284406      8.758712
  C      -1.106769     -0.515638     -2.247323
  C      -2.423011      0.029444     -1.764644
  O      -3.150430      0.661583     -2.523611
  C      -2.877025     -0.189582     -0.334895
  C      -4.124949      0.343473     -0.008697
  C      -4.680563      0.221411      1.267893
  O      -5.891989      0.757228      1.503431
  C      -3.939663     -0.447095      2.285634
  C      -4.490328     -0.522410      3.636069
  O      -5.650212     -0.116644      3.882921
  C      -3.603427     -0.928246      4.813093
  C      -2.681617     -0.988680      1.952638
  C      -2.150004     -0.880636      0.673308
  O      -0.930779     -1.426205      0.369820
  C      -9.525838      9.188426      5.142067
  C      -9.300992      7.886071      4.437199
  O     -10.185009      7.424234      3.690038
  C      -8.060491      7.108005      4.657507
  C      -7.012805      7.590494      5.454669
  C      -5.866529      6.836704      5.697420
  O      -4.840024      7.317390      6.449489
  C      -5.770788      5.524397      5.152945
  C      -4.695640      4.584701      5.455880
  O      -4.838940      3.388531      5.059369
  C      -3.433261      4.899174      6.196194
  C      -6.812037      5.050209      4.333842
  C      -7.942890      5.815096      4.063496
  O      -8.903335      5.302303      3.280783
  C     -12.579585      5.097864      5.742201
  C     -11.344979      5.683415      6.384521
  O     -11.341737      6.857684      6.742218
  C     -10.120485      4.836459      6.614821
  C      -9.167523      5.392047      7.475773
  C      -7.981364      4.736917      7.798472
  O      -7.104900      5.350540      8.617626
  C      -7.722329      3.454906      7.224639
  C      -6.433595      2.812791      7.486997
  O      -5.607959      3.345908      8.258547
  C      -6.046996      1.513794      6.775163
  C      -8.676700      2.899667      6.354926
  C      -9.858544      3.563478      6.036394
  O     -10.668636      2.913424      5.152401
  H      -0.275998     -0.128094     -1.640379
  H      -0.976732     -0.236135     -3.298336
  H      -1.076210     -1.609397     -2.135802
  H      -4.679726      0.866115     -0.788754
  H      -6.105059      0.505385      2.458494
  H      -4.268232     -1.099900      5.678162
  H      -3.064150     -1.866911      4.601632
  H      -2.102996     -1.519667      2.710594
  H      -0.592351     -1.886940      1.158784
  H      -9.742315      8.969844      6.200915
  H      -8.650708      9.850446      5.102535
  H     -10.395946      9.689186      4.705418
  H      -7.093228      8.579468      5.908952
  H      -5.088326      8.185221      6.819508
  H      -2.822580      5.539249      5.516401
  H      -3.651278      5.538791      7.070314
  H      -6.744661      4.049769      3.909403
  H      -9.614643      6.026042      3.240161
  H     -12.450311      5.052850      4.644560
  H     -12.811384      4.089728      6.115853
  H     -13.425774      5.768275      5.930423
  H      -9.370274      6.373257      7.905365
  H      -6.336781      4.700858      8.703045
  H      -6.457215      1.508473      5.757379
  H      -6.545467      0.674851      7.300925
  H      -8.504819      1.934219      5.879502
  H     -11.355525      3.512554      4.810522
  N      -2.700061      2.697529      3.913971
  H      -3.060193      3.258965      3.133708
94
Coordinates from ORCA-job orca E -6660.372942256425
  N      -2.681610      0.087867      5.074013
  Mo     -3.258058      1.992893      5.515658
  N      -4.634620      1.261377      6.753037
  C      -3.961549      0.849018      7.993573
  C      -2.510572      0.385492      7.800581
  N      -1.704864      1.355896      6.972425
  C      -0.622916      0.674753      6.209461
  C      -1.264757     -0.183654      5.093549
  C      -1.174563      2.478267      7.821886
  C      -1.446118      3.784346      7.104628
  N      -2.781749      3.643473      6.572244
  H      -0.780974      0.082064      4.131797
  H      -1.081587     -1.257575      5.267710
  H       0.013433      1.462889      5.787504
  H      -0.011430      0.074135      6.901233
  H      -1.388186      4.623325      7.820246
  H      -0.698598      3.983627      6.309037
  H      -1.730400      2.466382      8.767266
  H      -0.110410      2.307000      8.035063
  H      -4.512440      0.015751      8.465620
  H      -3.980294      1.701989      8.695713
  H      -2.475713     -0.587407      7.304031
  H      -2.033068      0.290068      8.788335
  C      -1.092294     -0.368708     -2.215724
  C      -2.396176      0.193049     -1.718562
  O      -3.102911      0.871858     -2.456605
  C      -2.862503     -0.068304     -0.301173
  C      -4.100793      0.478831      0.039156
  C      -4.666312      0.321977      1.306912
  O      -5.866699      0.876480      1.557818
  C      -3.946536     -0.399895      2.302943
  C      -4.508122     -0.511634      3.646112
  O      -5.663059     -0.096268      3.898432
  C      -3.634116     -0.965566      4.815922
  C      -2.698492     -0.955069      1.956172
  C      -2.156373     -0.811391      0.684636
  O      -0.947314     -1.371708      0.368707
  C      -9.490545      9.191103      5.035227
  C      -9.295169      7.867288      4.363093
  O     -10.191583      7.406467      3.630105
  C      -8.066028      7.074645      4.595758
  C      -7.000760      7.565960      5.363839
  C      -5.861467      6.804920      5.615666
  O      -4.815806      7.299630      6.332876
  C      -5.790963      5.473212      5.117220
  C      -4.724093      4.528265      5.433218
  O      -4.892755      3.321008      5.087539
  C      -3.439433      4.854074      6.128547
  C      -6.849994      4.987616      4.327849
  C      -7.972304      5.759995      4.043527
  O      -8.945858      5.233076      3.287560
  C     -12.556348      5.107271      5.756570
  C     -11.311276      5.691148      6.380876
  O     -11.286900      6.876312      6.699865
  C     -10.101064      4.832057      6.633966
  C      -9.134271      5.399664      7.471306
  C      -7.954370      4.739754      7.803867
  O      -7.064216      5.366838      8.597499
  C      -7.713457      3.439374      7.263556
  C      -6.429803      2.791949      7.534242
  O      -5.596571      3.332455      8.292347
  C      -6.056996      1.472628      6.850311
  C      -8.682772      2.870045      6.419792
  C      -9.861094      3.537364      6.094269
  O     -10.689782      2.868316      5.243333
  H      -0.254926     -0.022307     -1.593332
  H      -0.950310     -0.057489     -3.256160
  H      -1.090552     -1.465913     -2.141147
  H      -4.640063      1.041922     -0.723402
  H      -6.090169      0.596025      2.501729
  H      -4.308328     -1.149348      5.671640
  H      -3.108247     -1.906221      4.581430
  H      -2.136988     -1.527532      2.696639
  H      -0.623622     -1.867813      1.142310
  H      -9.693297      9.006996      6.103063
  H      -8.606506      9.838440      4.962678
  H     -10.359714      9.691901      4.596685
  H      -7.060314      8.571137      5.784945
  H      -5.047113      8.184291      6.672585
  H      -2.833983      5.448438      5.404120
  H      -3.622752      5.538988      6.975457
  H      -6.801850      3.972696      3.936624
  H      -9.647580      5.965508      3.227278
  H     -12.426844      5.024507      4.661026
  H     -12.806489      4.116649      6.163544
  H     -13.390455      5.798302      5.922519
  H      -9.320432      6.396383      7.871623
  H      -6.301605      4.712705      8.694004
  H      -6.487897      1.438916      5.841949
  H      -6.540773      0.650766      7.414808
  H      -8.526553      1.889137      5.971775
  H     -11.382228      3.460563      4.901051
  N      -2.782495      2.616328      3.908127
  H      -3.190731      3.173416      3.148127
94
Coordinates from ORCA-job orca E -6660.373855100575
  N      -2.707166      0.031771      5.114387
  Mo     -3.296732      1.931117      5.531336
  N      -4.641708      1.215474      6.810549
  C      -3.938677      0.843587      8.048712
  C      -2.493030      0.375417      7.833299
  N      -1.709220      1.331520      6.968803
  C      -0.636407      0.632451      6.209043
  C      -1.294351     -0.253642      5.124425
  C      -1.168432      2.472617      7.783527
  C      -1.455520      3.759427      7.038409
  N      -2.801550      3.604945      6.533782
  H      -0.818214     -0.019423      4.150445
  H      -1.118501     -1.324201      5.326541
  H      -0.007686      1.408268      5.754162
  H      -0.013938      0.050539      6.906307
  H      -1.385618      4.614258      7.734079
  H      -0.724707      3.943087      6.224107
  H      -1.706331      2.483515      8.739007
  H      -0.099553      2.313689      7.982185
  H      -4.475280      0.025734      8.562726
  H      -3.945121      1.718123      8.723993
  H      -2.471230     -0.604719      7.350691
  H      -1.994610      0.294938      8.811971
  C      -1.073579     -0.234889     -2.177394
  C      -2.348517      0.372709     -1.659061
  O      -3.012563      1.123927     -2.366059
  C      -2.836346      0.067919     -0.259194
  C      -4.049256      0.657423      0.102360
  C      -4.631164      0.467718      1.357008
  O      -5.805055      1.068876      1.628384
  C      -3.954106     -0.334842      2.321413
  C      -4.528894     -0.479007      3.656091
  O      -5.669051     -0.031927      3.919561
  C      -3.674462     -0.997535      4.814624
  C      -2.732465     -0.931645      1.953709
  C      -2.174263     -0.754740      0.693260
  O      -0.991752     -1.358211      0.358481
  C      -9.465991      9.185702      4.900255
  C      -9.297959      7.835662      4.274938
  O     -10.206875      7.362481      3.565624
  C      -8.080970      7.032223      4.529142
  C      -7.000264      7.532117      5.269409
  C      -5.869958      6.763462      5.535117
  O      -4.807522      7.268857      6.221363
  C      -5.823260      5.414383      5.084083
  C      -4.762562      4.468187      5.413680
  O      -4.949880      3.251069      5.121496
  C      -3.457022      4.806884      6.061399
  C      -6.898623      4.917578      4.323347
  C      -8.011760      5.697160      4.022901
  O      -8.999237      5.158677      3.293374
  C     -12.518902      5.123512      5.767042
  C     -11.262331      5.700868      6.375234
  O     -11.213231      6.895553      6.652858
  C     -10.071732      4.826378      6.660521
  C      -9.091774      5.403950      7.475395
  C      -7.920937      4.737147      7.822594
  O      -7.018903      5.375167      8.593563
  C      -7.699464      3.418339      7.318405
  C      -6.420523      2.765939      7.597025
  O      -5.576662      3.317011      8.335433
  C      -6.061635      1.427579      6.938658
  C      -8.683759      2.836543      6.500917
  C      -9.856230      3.509324      6.164526
  O     -10.702519      2.824536      5.345141
  H      -0.223082      0.040213     -1.537547
  H      -0.908836      0.113744     -3.202450
  H      -1.131294     -1.332681     -2.151631
  H      -4.555578      1.281792     -0.634705
  H      -6.051370      0.754334      2.554745
  H      -4.361371     -1.190509      5.658309
  H      -3.166061     -1.940887      4.555512
  H      -2.206037     -1.567166      2.668332
  H      -0.698189     -1.904435      1.110114
  H      -9.648908      9.048774      5.978394
  H      -8.576273      9.818551      4.782663
  H     -10.337823      9.678381      4.457644
  H      -7.039266      8.552585      5.655125
  H      -5.023298      8.168325      6.531056
  H      -2.863265      5.361595      5.296990
  H      -3.607853      5.528531      6.883310
  H      -6.868546      3.889901      3.964867
  H      -9.689439      5.900001      3.211134
  H     -12.383783      4.997939      4.676155
  H     -12.795334      4.156059      6.210936
  H     -13.337247      5.839402      5.903010
  H      -9.259598      6.416142      7.843688
  H      -6.266106      4.712823      8.709357
  H      -6.516668      1.370069      5.942399
  H      -6.526368      0.623681      7.543186
  H      -8.544078      1.840600      6.081842
  H     -11.397389      3.413101      5.001337
  N      -2.870053      2.525667      3.898122
  H      -3.312584      3.078365      3.153869
94
Coordinates from ORCA-job orca E -6660.374681281068
  N      -2.744841     -0.002625      5.131567
  Mo     -3.346809      1.888511      5.534458
  N      -4.657992      1.182814      6.856997
  C      -3.924612      0.837778      8.085802
  C      -2.484357      0.368595      7.842345
  N      -1.724882      1.316603      6.947190
  C      -0.662303      0.606743      6.183150
  C      -1.336243     -0.302373      5.128998
  C      -1.175486      2.472447      7.732821
  C      -1.478178      3.744543      6.968971
  N      -2.833065      3.578587      6.489602
  H      -0.869119     -0.097325      4.143841
  H      -1.168080     -1.369666      5.355688
  H      -0.044356      1.373946      5.699791
  H      -0.026595      0.040344      6.880942
  H      -1.398457      4.612140      7.647538
  H      -0.763006      3.915325      6.138487
  H      -1.697410      2.499215      8.696653
  H      -0.102609      2.322834      7.917561
  H      -4.445613      0.029298      8.630452
  H      -3.920462      1.724049      8.745529
  H      -2.475153     -0.615078      7.366613
  H      -1.961651      0.297035      8.808988
  C      -0.973821     -0.208985     -2.145790
  C      -2.216804      0.461168     -1.626627
  O      -2.818056      1.278704     -2.316013
  C      -2.748289      0.139270     -0.247187
  C      -3.931588      0.786834      0.113953
  C      -4.547997      0.590057      1.349916
  O      -5.691048      1.250208      1.618951
  C      -3.936258     -0.281231      2.298971
  C      -4.538692     -0.428420      3.621061
  O      -5.660963      0.065621      3.879543
  C      -3.724269     -1.005802      4.781265
  C      -2.745925     -0.936521      1.931760
  C      -2.154136     -0.752142      0.687735
  O      -1.002571     -1.412900      0.354643
  C      -9.462141      9.189582      4.805401
  C      -9.323536      7.817278      4.222517
  O     -10.244646      7.336921      3.534085
  C      -8.116375      7.004075      4.490048
  C      -7.021272      7.509593      5.204779
  C      -5.898633      6.733915      5.479100
  O      -4.821214      7.244362      6.138877
  C      -5.874096      5.372558      5.065465
  C      -4.816465      4.426330      5.401711
  O      -5.017467      3.202125      5.154404
  C      -3.491886      4.773706      6.004642
  C      -6.964965      4.868149      4.331848
  C      -8.070830      5.654467      4.021564
  O      -9.072717      5.110295      3.315556
  C     -12.502945      5.150724      5.837856
  C     -11.230252      5.721409      6.418546
  O     -11.155350      6.923553      6.655382
  C     -10.053194      4.834781      6.719430
  C      -9.058244      5.417018      7.512368
  C      -7.893191      4.742982      7.863934
  O      -6.978005      5.386112      8.614535
  C      -7.691277      3.411574      7.383887
  C      -6.415391      2.751708      7.660846
  O      -5.562147      3.304323      8.387096
  C      -6.073728      1.398949      7.019601
  C      -8.691653      2.824551      6.590163
  C      -9.860378      3.503312      6.252643
  O     -10.723720      2.811227      5.457520
  H      -0.119074     -0.006736     -1.484865
  H      -0.770076      0.160497     -3.156420
  H      -1.100517     -1.301152     -2.156293
  H      -4.386449      1.463653     -0.610348
  H      -5.977222      0.918815      2.527096
  H      -4.433325     -1.201974      5.605764
  H      -3.230302     -1.952339      4.508648
  H      -2.271653     -1.625404      2.633731
  H      -0.755434     -1.997820      1.093762
  H      -9.620681      9.095477      5.891718
  H      -8.567352      9.805296      4.643114
  H     -10.337340      9.677507      4.364006
  H      -7.041797      8.541045      5.561828
  H      -5.022890      8.154423      6.426429
  H      -2.913534      5.298876      5.208086
  H      -3.613082      5.519573      6.809178
  H      -6.950906      3.831643      3.998849
  H      -9.749443      5.861535      3.213370
  H     -12.373084      4.982268      4.752419
  H     -12.800383      4.208208      6.320367
  H     -13.304534      5.889201      5.950294
  H      -9.209100      6.439352      7.859117
  H      -6.231435      4.717311      8.737448
  H      -6.553450      1.325233      6.036334
  H      -6.519927      0.609875      7.656850
  H      -8.567947      1.818630      6.190360
  H     -11.421329      3.399171      5.117743
  N      -2.975207      2.466627      3.880720
  H      -3.446358      3.021480      3.155595
94
Coordinates from ORCA-job orca E -6660.375306710856
  N      -2.776533     -0.012373      5.139444
  Mo     -3.394472      1.869566      5.543443
  N      -4.673325      1.160535      6.902640
  C      -3.912399      0.832206      8.119065
  C      -2.477501      0.366376      7.846115
  N      -1.740992      1.314227      6.929866
  C      -0.686508      0.604759      6.154667
  C      -1.370725     -0.321462      5.124833
  C      -1.187080      2.479856      7.697052
  C      -1.503980      3.743100      6.925377
  N      -2.865124      3.568847      6.465382
  H      -0.910730     -0.141212      4.131365
  H      -1.207953     -1.385597      5.372004
  H      -0.082198      1.370793      5.652508
  H      -0.035951      0.050072      6.848397
  H      -1.418261      4.619397      7.591694
  H      -0.800908      3.905344      6.083152
  H      -1.697525      2.512895      8.666894
  H      -0.111381      2.335784      7.870530
  H      -4.418104      0.026511      8.682472
  H      -3.898928      1.722566      8.772967
  H      -2.478898     -0.617242      7.369963
  H      -1.930034      0.297908      8.799211
  C      -0.882478     -0.256057     -2.149680
  C      -2.085636      0.480679     -1.627027
  O      -2.623300      1.353338     -2.301139
  C      -2.656799      0.158595     -0.262889
  C      -3.804209      0.868719      0.096926
  C      -4.450146      0.680729      1.318694
  O      -5.554325      1.404641      1.588233
  C      -3.905671     -0.246382      2.255260
  C      -4.531933     -0.378252      3.566732
  O      -5.629245      0.174532      3.818020
  C      -3.759833     -0.994303      4.734802
  C      -2.752173     -0.964799      1.889979
  C      -2.131978     -0.788675      0.658390
  O      -1.017904     -1.510719      0.325428
  C      -9.466859      9.207347      4.747930
  C      -9.347489      7.821974      4.191395
  O     -10.274061      7.340407      3.511376
  C      -8.151940      6.997547      4.477059
  C      -7.047702      7.506229      5.175400
  C      -5.932395      6.723881      5.459379
  O      -4.844942      7.235984      6.101047
  C      -5.926376      5.353827      5.074174
  C      -4.870283      4.407492      5.414233
  O      -5.082080      3.178454      5.200971
  C      -3.529353      4.759289      5.978435
  C      -7.028500      4.844783      4.361262
  C      -8.127126      5.637496      4.040602
  O      -9.141907      5.091141      3.354080
  C     -12.489318      5.165175      5.886786
  C     -11.206189      5.732967      6.446726
  O     -11.116233      6.939024      6.658040
  C     -10.038783      4.838985      6.763118
  C      -9.035733      5.425726      7.542510
  C      -7.876495      4.745973      7.903819
  O      -6.956933      5.390195      8.648052
  C      -7.687783      3.405986      7.442553
  C      -6.415097      2.739441      7.721902
  O      -5.551337      3.299772      8.429414
  C      -6.085339      1.376958      7.094714
  C      -8.697572      2.814623      6.664430
  C      -9.862570      3.496863      6.322119
  O     -10.738707      2.796606      5.547392
  H      -0.023595     -0.122042     -1.476802
  H      -0.645383      0.121915     -3.149870
  H      -1.077032     -1.337683     -2.185522
  H      -4.205235      1.589045     -0.617268
  H      -5.875164      1.070460      2.483381
  H      -4.491253     -1.192441      5.538767
  H      -3.272145     -1.942294      4.458328
  H      -2.331406     -1.697189      2.582173
  H      -0.816730     -2.125067      1.054521
  H      -9.608228      9.139578      5.838395
  H      -8.568460      9.809951      4.557551
  H     -10.343420      9.694489      4.308383
  H      -7.053412      8.545686      5.508826
  H      -5.034912      8.153850      6.371367
  H      -2.967603      5.264392      5.157144
  H      -3.624913      5.519856      6.772418
  H      -7.028055      3.801427      4.050214
  H      -9.806644      5.850911      3.236298
  H     -12.366246      4.968418      4.805601
  H     -12.797163      4.239205      6.394700
  H     -13.280857      5.916453      5.984462
  H      -9.175708      6.455065      7.872504
  H      -6.219796      4.713180      8.786199
  H      -6.586259      1.287826      6.123082
  H      -6.513729      0.598079      7.756519
  H      -8.585178      1.800532      6.282029
  H     -11.441136      3.381392      5.211796
  N      -3.075978      2.444397      3.876362
  H      -3.571354      3.007010      3.173623
94
Coordinates from ORCA-job orca E -6660.375649583596
  N      -2.801806      0.009206      5.126819
  Mo     -3.432899      1.883883      5.545551
  N      -4.691454      1.154118      6.925089
  C      -3.916560      0.823661      8.130623
  C      -2.484255      0.367672      7.835361
  N      -1.763999      1.327106      6.916418
  C      -0.711542      0.632879      6.124932
  C      -1.396265     -0.303054      5.107082
  C      -1.213655      2.493579      7.685013
  C      -1.533863      3.757148      6.917068
  N      -2.895252      3.581568      6.458038
  H      -0.938324     -0.142195      4.109670
  H      -1.236294     -1.364104      5.371183
  H      -0.123197      1.407748      5.617485
  H      -0.045865      0.085147      6.810281
  H      -1.449002      4.635448      7.580222
  H      -0.831925      3.916837      6.073490
  H      -1.726194      2.521584      8.654105
  H      -0.138087      2.349236      7.859678
  H      -4.412039      0.010328      8.692677
  H      -3.899776      1.706673      8.794476
  H      -2.490015     -0.610387      7.347847
  H      -1.918710      0.293055      8.777299
  C      -0.772267     -0.392325     -2.176553
  C      -1.951428      0.395480     -1.675214
  O      -2.441387      1.288019     -2.359251
  C      -2.557322      0.102160     -0.318456
  C      -3.684317      0.855324      0.016881
  C      -4.357445      0.696086      1.228255
  O      -5.441322      1.457949      1.473130
  C      -3.860455     -0.243009      2.179342
  C      -4.505388     -0.337001      3.483346
  O      -5.587649      0.255160      3.716264
  C      -3.775793     -0.963512      4.669275
  C      -2.726738     -1.004501      1.838585
  C      -2.081605     -0.857681      0.615899
  O      -0.989107     -1.620399      0.302906
  C      -9.484931      9.241205      4.751307
  C      -9.375814      7.849479      4.207512
  O     -10.308232      7.365227      3.537866
  C      -8.184297      7.020289      4.497040
  C      -7.074174      7.530295      5.185209
  C      -5.963057      6.742968      5.472668
  O      -4.869438      7.253508      6.103784
  C      -5.969877      5.368711      5.101041
  C      -4.913994      4.421924      5.440278
  O      -5.131533      3.190631      5.241964
  C      -3.564340      4.773200      5.985154
  C      -7.078301      4.859354      4.399195
  C      -8.172253      5.657186      4.074776
  O      -9.194620      5.115657      3.394676
  C     -12.496874      5.178396      5.953383
  C     -11.207015      5.742048      6.501130
  O     -11.103890      6.950739      6.691811
  C     -10.044331      4.842465      6.819819
  C      -9.035423      5.428451      7.592316
  C      -7.876560      4.744988      7.950513
  O      -6.948972      5.388617      8.685178
  C      -7.695504      3.404025      7.490541
  C      -6.423829      2.731046      7.763902
  O      -5.564949      3.276909      8.488267
  C      -6.101013      1.369467      7.133457
  C      -8.711971      2.814214      6.720440
  C      -9.877307      3.498140      6.384561
  O     -10.761812      2.796467      5.619264
  H       0.083088     -0.285886     -1.494257
  H      -0.508892     -0.031749     -3.176484
  H      -1.006954     -1.466050     -2.205959
  H      -4.046382      1.585002     -0.708293
  H      -5.790325      1.138138      2.363729
  H      -4.530010     -1.164244      5.450488
  H      -3.279918     -1.909843      4.404341
  H      -2.342695     -1.745594      2.542627
  H      -0.820124     -2.237891      1.037370
  H      -9.598224      9.186260      5.845510
  H      -8.591380      9.841278      4.531790
  H     -10.371252      9.723889      4.327140
  H      -7.071349      8.572952      5.507386
  H      -5.051370      8.174936      6.367010
  H      -3.014696      5.278064      5.155428
  H      -3.646900      5.531732      6.782578
  H      -7.086210      3.813179      4.098378
  H      -9.843860      5.885461      3.257999
  H     -12.379659      4.964263      4.875066
  H     -12.811689      4.262795      6.475760
  H     -13.281143      5.938269      6.041945
  H      -9.168185      6.460082      7.917502
  H      -6.207923      4.712772      8.808663
  H      -6.612581      1.280258      6.167007
  H      -6.522318      0.589609      7.798968
  H      -8.606338      1.798002      6.342047
  H     -11.471678      3.378472      5.295301
  N      -3.142914      2.470142      3.876216
  H      -3.641841      3.046666      3.187749
94
Coordinates from ORCA-job orca E -6660.375874459027
  N      -2.801362     -0.000691      5.149142
  Mo     -3.444758      1.873632      5.572001
  N      -4.691665      1.131739      6.962323
  C      -3.905311      0.802446      8.159821
  C      -2.473466      0.354696      7.851174
  N      -1.763560      1.322896      6.932816
  C      -0.710884      0.647108      6.126603
  C      -1.392773     -0.303274      5.123313
  C      -1.218993      2.491587      7.703351
  C      -1.546294      3.754410      6.938833
  N      -2.906965      3.573576      6.479648
  H      -0.939333     -0.158353      4.121606
  H      -1.226165     -1.359404      5.404529
  H      -0.143722      1.433663      5.612806
  H      -0.025509      0.112099      6.803038
  H      -1.466250      4.634055      7.600516
  H      -0.844759      3.915961      6.095011
  H      -1.732355      2.513073      8.672410
  H      -0.143084      2.349303      7.877307
  H      -4.392747     -0.016452      8.720701
  H      -3.884913      1.682002      8.828192
  H      -2.477975     -0.620583      7.357780
  H      -1.897895      0.279382      8.786959
  C      -0.821743     -0.318229     -2.203431
  C      -2.010984      0.443346     -1.686489
  O      -2.526811      1.327589     -2.361970
  C      -2.597550      0.133422     -0.323398
  C      -3.742354      0.855013      0.019930
  C      -4.400790      0.676157      1.237659
  O      -5.505802      1.402563      1.490974
  C      -3.869232     -0.248701      2.184321
  C      -4.499777     -0.359576      3.492669
  O      -5.591894      0.211093      3.737629
  C      -3.759712     -0.980620      4.670581
  C      -2.715118     -0.977389      1.835562
  C      -2.085905     -0.812123      0.606942
  O      -0.974259     -1.542019      0.282590
  C      -9.446716      9.261031      4.663112
  C      -9.354487      7.856434      4.149519
  O     -10.276134      7.383201      3.457801
  C      -8.179500      7.013842      4.470884
  C      -7.070662      7.525138      5.160129
  C      -5.968905      6.731984      5.469063
  O      -4.874983      7.242227      6.098322
  C      -5.986011      5.352291      5.117729
  C      -4.932725      4.406099      5.468850
  O      -5.155065      3.172273      5.287326
  C      -3.579461      4.761458      6.003872
  C      -7.095003      4.840535      4.419528
  C      -8.179752      5.642904      4.074538
  O      -9.204207      5.099397      3.399300
  C     -12.453427      5.188791      5.910297
  C     -11.162868      5.747975      6.460316
  O     -11.051275      6.957649      6.639507
  C     -10.012247      4.840886      6.802707
  C      -9.009550      5.424555      7.585492
  C      -7.863022      4.732262      7.968120
  O      -6.943896      5.368049      8.720512
  C      -7.686588      3.388400      7.517338
  C      -6.423014      2.706875      7.807822
  O      -5.561603      3.257851      8.525267
  C      -6.100670      1.345401      7.180067
  C      -8.696349      2.801774      6.736391
  C      -9.851808      3.492025      6.380932
  O     -10.731260      2.790029      5.609551
  H       0.041161     -0.191283     -1.534008
  H      -0.581813      0.046953     -3.207674
  H      -1.030481     -1.397454     -2.227344
  H      -4.130216      1.573895     -0.702599
  H      -5.830457      1.075633      2.389693
  H      -4.508593     -1.205838      5.450300
  H      -3.242421     -1.913495      4.398919
  H      -2.302424     -1.704797      2.537434
  H      -0.780419     -2.156340      1.013686
  H      -9.562969      9.230304      5.757892
  H      -8.543443      9.843694      4.435229
  H     -10.323802      9.748451      4.225645
  H      -7.059528      8.573624      5.462527
  H      -5.048497      8.169787      6.345102
  H      -3.036184      5.262481      5.167566
  H      -3.657492      5.523528      6.798449
  H      -7.110657      3.789140      4.137533
  H      -9.844774      5.873632      3.244047
  H     -12.332620      4.957533      4.835750
  H     -12.780160      4.282811      6.442411
  H     -13.231274      5.957112      5.982101
  H      -9.138024      6.459564      7.901769
  H      -6.217040      4.681863      8.867842
  H      -6.620429      1.248498      6.218696
  H      -6.516443      0.564977      7.848516
  H      -8.593577      1.782236      6.366118
  H     -11.438897      3.370673      5.278559
  N      -3.179604      2.466389      3.902416
  H      -3.696307      3.047147      3.230552
94
Coordinates from ORCA-job orca E -6660.375988014442
  N      -2.799765     -0.012202      5.162397
  Mo     -3.440136      1.865935      5.579310
  N      -4.688113      1.124554      6.970342
  C      -3.907596      0.790433      8.169903
  C      -2.474063      0.345276      7.865816
  N      -1.765261      1.314349      6.949248
  C      -0.710348      0.644729      6.141737
  C      -1.389819     -0.313578      5.144985
  C      -1.223943      2.482360      7.722255
  C      -1.540117      3.743743      6.951082
  N      -2.897328      3.566417      6.480923
  H      -0.932835     -0.179886      4.143672
  H      -1.223634     -1.366564      5.438826
  H      -0.152613      1.434981      5.623290
  H      -0.016325      0.117408      6.815293
  H      -1.462321      4.624872      7.610823
  H      -0.831535      3.900460      6.112230
  H      -1.747324      2.508304      8.685774
  H      -0.150333      2.336998      7.907104
  H      -4.396536     -0.031692      8.724617
  H      -3.890512      1.667076      8.842199
  H      -2.474660     -0.630442      7.373815
  H      -1.901018      0.272421      8.803324
  C      -0.869339     -0.239011     -2.208378
  C      -2.070820      0.494118     -1.678963
  O      -2.613280      1.367192     -2.347989
  C      -2.639333      0.165793     -0.312718
  C      -3.802270      0.853282      0.039008
  C      -4.446715      0.654290      1.261500
  O      -5.570181      1.346842      1.525624
  C      -3.882327     -0.256149      2.202838
  C      -4.504781     -0.388558      3.511948
  O      -5.603799      0.164793      3.764420
  C      -3.751722     -0.999462      4.685824
  C      -2.708978     -0.950151      1.845656
  C      -2.093491     -0.765265      0.613167
  O      -0.962507     -1.460783      0.280452
  C      -9.415725      9.267399      4.622473
  C      -9.323959      7.861710      4.112782
  O     -10.249541      7.384601      3.429124
  C      -8.154322      7.016425      4.445739
  C      -7.045976      7.527352      5.135853
  C      -5.948097      6.731720      5.453122
  O      -4.853731      7.241840      6.081648
  C      -5.969045      5.349807      5.110021
  C      -4.920091      4.402376      5.468770
  O      -5.144146      3.168936      5.288374
  C      -3.569491      4.756731      6.010229
  C      -7.077134      4.838647      4.409976
  C      -8.157774      5.643034      4.057408
  O      -9.181531      5.099582      3.381658
  C     -12.454360      5.173728      5.901493
  C     -11.157962      5.736947      6.433394
  O     -11.040240      6.948976      6.592394
  C     -10.010957      4.830475      6.786917
  C      -9.003972      5.421661      7.558428
  C      -7.858426      4.731450      7.946426
  O      -6.935178      5.373963      8.688151
  C      -7.685418      3.382281      7.511199
  C      -6.420772      2.703942      7.803793
  O      -5.560822      3.256868      8.521533
  C      -6.098009      1.339801      7.182860
  C      -8.700247      2.786890      6.743433
  C      -9.856702      3.474557      6.385114
  O     -10.742232      2.762363      5.630949
  H      -0.002601     -0.089954     -1.548756
  H      -0.649270      0.130556     -3.215503
  H      -1.051724     -1.322949     -2.228663
  H      -4.215417      1.561902     -0.679431
  H      -5.870893      1.016967      2.432195
  H      -4.496549     -1.231091      5.467598
  H      -3.225303     -1.927878      4.415564
  H      -2.270616     -1.665583      2.543803
  H      -0.745399     -2.070522      1.008769
  H      -9.517801      9.240727      5.718736
  H      -8.517604      9.852525      4.380894
  H     -10.299740      9.749599      4.193567
  H      -7.031953      8.577755      5.431399
  H      -5.023594      8.171908      6.321159
  H      -3.024238      5.265477      5.180364
  H      -3.652653      5.512226      6.810587
  H      -7.095196      3.785895      4.133482
  H      -9.817084      5.875874      3.216212
  H     -12.343287      4.925547      4.829674
  H     -12.779524      4.276983      6.449636
  H     -13.229026      5.945732      5.967461
  H      -9.127875      6.461520      7.860170
  H      -6.208692      4.689029      8.840327
  H      -6.616420      1.239010      6.221684
  H      -6.516690      0.561702      7.852109
  H      -8.602271      1.761986      6.387630
  H     -11.454063      3.337219      5.299393
  N      -3.161383      2.448083      3.906935
  H      -3.662835      3.028259      3.223262
94
Coordinates from ORCA-job orca E -6660.376083033586
  N      -2.797929     -0.027124      5.178838
  Mo     -3.442125      1.851341      5.590401
  N      -4.684615      1.109208      6.985386
  C      -3.901663      0.779136      8.184634
  C      -2.466150      0.337942      7.880641
  N      -1.763603      1.307767      6.961584
  C      -0.708514      0.644664      6.149870
  C      -1.387210     -0.327184      5.167208
  C      -1.225395      2.478468      7.732077
  C      -1.541415      3.736103      6.954385
  N      -2.897657      3.555095      6.481538
  H      -0.928202     -0.207543      4.164976
  H      -1.220675     -1.376211      5.476133
  H      -0.166657      1.438698      5.620055
  H       0.000430      0.130743      6.818154
  H      -1.466913      4.619261      7.611986
  H      -0.831785      3.892700      6.116350
  H      -1.751208      2.507929      8.694113
  H      -0.151864      2.335920      7.920138
  H      -4.386761     -0.043840      8.741469
  H      -3.886983      1.657558      8.854822
  H      -2.462143     -0.639383      7.392239
  H      -1.893745      0.270697      8.819095
  C      -0.913808     -0.179664     -2.213240
  C      -2.106569      0.553236     -1.663804
  O      -2.648032      1.439567     -2.316096
  C      -2.666717      0.210297     -0.297531
  C      -3.829526      0.891062      0.066336
  C      -4.467971      0.679652      1.290317
  O      -5.591225      1.367042      1.565161
  C      -3.895782     -0.238020      2.221319
  C      -4.507563     -0.386000      3.533713
  O      -5.604426      0.163781      3.803568
  C      -3.745976     -1.012785      4.693447
  C      -2.721908     -0.924766      1.851238
  C      -2.113214     -0.727292      0.617705
  O      -0.980545     -1.414918      0.274428
  C      -9.394476      9.261947      4.567680
  C      -9.315823      7.847407      4.081397
  O     -10.248323      7.364962      3.411205
  C      -8.151135      6.999534      4.425280
  C      -7.037437      7.514398      5.103307
  C      -5.942380      6.717803      5.428028
  O      -4.844761      7.230383      6.049350
  C      -5.969442      5.331876      5.102270
  C      -4.922464      4.385591      5.468361
  O      -5.149908      3.151097      5.302506
  C      -3.570649      4.743434      6.004245
  C      -7.083365      4.815847      4.414577
  C      -8.163335      5.619629      4.058248
  O      -9.194417      5.069301      3.399767
  C     -12.425948      5.178523      5.866921
  C     -11.131551      5.738012      6.408243
  O     -11.007449      6.950480      6.557962
  C      -9.993109      4.827250      6.776891
  C      -8.988866      5.416158      7.553751
  C      -7.848784      4.722531      7.950423
  O      -6.924452      5.365290      8.690765
  C      -7.678428      3.370882      7.520934
  C      -6.417008      2.689863      7.820662
  O      -5.562452      3.236253      8.550011
  C      -6.094398      1.324807      7.201137
  C      -8.690846      2.777044      6.748671
  C      -9.841918      3.469119      6.380158
  O     -10.722972      2.759695      5.619441
  H      -0.039116     -0.038545     -1.562255
  H      -0.703549      0.197580     -3.219763
  H      -1.099994     -1.262922     -2.240075
  H      -4.248157      1.605369     -0.643522
  H      -5.884917      1.032372      2.473860
  H      -4.488226     -1.258955      5.473751
  H      -3.215035     -1.934801      4.409224
  H      -2.277413     -1.644832      2.541126
  H      -0.758593     -2.030883      0.996099
  H      -9.469266      9.257593      5.666502
  H      -8.501301      9.840786      4.293200
  H     -10.287526      9.737230      4.149698
  H      -7.017706      8.569029      5.384357
  H      -5.009265      8.164782      6.275884
  H      -3.026785      5.248202      5.171373
  H      -3.652780      5.503016      6.800836
  H      -7.107030      3.759142      4.153233
  H      -9.828319      5.845533      3.225064
  H     -12.307049      4.924711      4.796972
  H     -12.760114      4.285728      6.416473
  H     -13.197706      5.954408      5.922745
  H      -9.108660      6.458675      7.848598
  H      -6.199346      4.679547      8.845843
  H      -6.616108      1.220202      6.242341
  H      -6.510212      0.548008      7.873667
  H      -8.594638      1.750895      6.395532
  H     -11.432838      3.335804      5.285181
  N      -3.177184      2.427778      3.914882
  H      -3.690263      3.007745      3.239197
94
Coordinates from ORCA-job orca E -6660.376166738807
  N      -2.788025     -0.008724      5.174573
  Mo     -3.439435      1.864428      5.596102
  N      -4.679420      1.106578      6.984514
  C      -3.903251      0.763829      8.184403
  C      -2.462168      0.335291      7.884092
  N      -1.766887      1.318227      6.975810
  C      -0.706233      0.673670      6.156819
  C      -1.376583     -0.306589      5.177910
  C      -1.240718      2.484980      7.758951
  C      -1.548957      3.745732      6.982566
  N      -2.899087      3.563721      6.492195
  H      -0.909159     -0.194578      4.178716
  H      -1.210563     -1.352942      5.497050
  H      -0.183061      1.477785      5.623108
  H       0.018149      0.170566      6.816653
  H      -1.484576      4.625126      7.646335
  H      -0.830578      3.909820      6.153706
  H      -1.780106      2.510078      8.713409
  H      -0.169305      2.344414      7.961345
  H      -4.386569     -0.069689      8.727200
  H      -3.899600      1.633205      8.866337
  H      -2.447181     -0.638787      7.389944
  H      -1.895512      0.265874      8.825962
  C      -0.940295     -0.227026     -2.245713
  C      -2.120821      0.522404     -1.691896
  O      -2.657158      1.411084     -2.345298
  C      -2.674965      0.192604     -0.320283
  C      -3.837908      0.873824      0.041127
  C      -4.471641      0.673967      1.269560
  O      -5.595558      1.360660      1.540661
  C      -3.892450     -0.231676      2.208666
  C      -4.494283     -0.366621      3.526764
  O      -5.591942      0.180722      3.799737
  C      -3.729705     -0.997828      4.683670
  C      -2.719172     -0.919669      1.840111
  C      -2.115439     -0.733717      0.602850
  O      -0.980890     -1.420067      0.263484
  C      -9.382053      9.278642      4.559379
  C      -9.310260      7.860172      4.083843
  O     -10.236369      7.380363      3.403122
  C      -8.146757      7.012469      4.430477
  C      -7.035866      7.525375      5.114023
  C      -5.942980      6.727604      5.442127
  O      -4.848866      7.237315      6.072608
  C      -5.968027      5.342659      5.112323
  C      -4.922956      4.396541      5.481193
  O      -5.147537      3.162139      5.312995
  C      -3.575593      4.755194      6.026604
  C      -7.078448      4.828765      4.416438
  C      -8.157060      5.633695      4.058940
  O      -9.185399      5.085978      3.394014
  C     -12.421196      5.171044      5.857389
  C     -11.125460      5.727285      6.399513
  O     -10.993477      6.940489      6.535923
  C      -9.993220      4.813507      6.777839
  C      -8.990422      5.400316      7.558104
  C      -7.853822      4.704294      7.958847
  O      -6.931085      5.344536      8.703552
  C      -7.683183      3.352667      7.528809
  C      -6.420982      2.673437      7.828646
  O      -5.567563      3.220637      8.558766
  C      -6.090699      1.314910      7.197924
  C      -8.695005      2.759628      6.755209
  C      -9.844304      3.453879      6.383681
  O     -10.723380      2.746547      5.619731
  H      -0.057052     -0.082400     -1.607073
  H      -0.738866      0.134864     -3.259642
  H      -1.134464     -1.309234     -2.254959
  H      -4.261546      1.579557     -0.674439
  H      -5.886574      1.034387      2.454170
  H      -4.474123     -1.251519      5.459869
  H      -3.193904     -1.916028      4.396527
  H      -2.270099     -1.631177      2.536191
  H      -0.754948     -2.027733      0.990830
  H      -9.435116      9.287543      5.659427
  H      -8.494129      9.854490      4.261240
  H     -10.282426      9.748971      4.151525
  H      -7.017714      8.579448      5.397891
  H      -5.013323      8.171923      6.298588
  H      -3.029126      5.274602      5.205039
  H      -3.667234      5.503051      6.833383
  H      -7.099623      3.773315      4.149831
  H      -9.815695      5.863900      3.214164
  H     -12.300335      4.911785      4.789010
  H     -12.761197      4.282859      6.410986
  H     -13.189685      5.950586      5.907653
  H      -9.108462      6.443581      7.851199
  H      -6.209898      4.656203      8.865328
  H      -6.610370      1.214597      6.237636
  H      -6.503324      0.531444      7.864785
  H      -8.600027      1.733303      6.402145
  H     -11.433994      3.322984      5.287529
  N      -3.173841      2.451768      3.923929
  H      -3.681129      3.037620      3.248957
94
Coordinates from ORCA-job orca E -6660.376261971672
  N      -2.771932     -0.002789      5.180834
  Mo     -3.436232      1.865321      5.610065
  N      -4.674145      1.097447      6.992117
  C      -3.901260      0.747809      8.192429
  C      -2.456457      0.328679      7.894896
  N      -1.765388      1.321929      6.995198
  C      -0.699910      0.692418      6.171127
  C      -1.360869     -0.299624      5.199867
  C      -1.250366      2.488255      7.786189
  C      -1.555703      3.750727      7.010893
  N      -2.900242      3.564735      6.506743
  H      -0.883360     -0.199564      4.203914
  H      -1.196934     -1.342310      5.532579
  H      -0.194308      1.504178      5.631664
  H       0.038427      0.202202      6.825468
  H      -1.502559      4.627671      7.679123
  H      -0.830074      3.922776      6.190213
  H      -1.799203      2.509029      8.735351
  H      -0.180278      2.350459      7.998411
  H      -4.383461     -0.092323      8.725909
  H      -3.904067      1.611933      8.880657
  H      -2.433191     -0.643457      7.396988
  H      -1.894628      0.257904      8.839658
  C      -1.002568     -0.227123     -2.280546
  C      -2.163151      0.536081     -1.703548
  O      -2.698963      1.434268     -2.344396
  C      -2.701203      0.205179     -0.325578
  C      -3.861731      0.883552      0.048615
  C      -4.481561      0.681758      1.283934
  O      -5.602336      1.366833      1.570458
  C      -3.891405     -0.224073      2.215070
  C      -4.483017     -0.363584      3.536610
  O      -5.578083      0.185039      3.818509
  C      -3.708419     -0.995248      4.687848
  C      -2.719326     -0.907694      1.834998
  C      -2.128545     -0.719105      0.591957
  O      -0.994457     -1.400517      0.240745
  C      -9.362556      9.286092      4.528909
  C      -9.296245      7.864023      4.062136
  O     -10.219801      7.384635      3.377924
  C      -8.138070      7.013321      4.419325
  C      -7.028616      7.525788      5.105195
  C      -5.939798      6.725990      5.441215
  O      -4.846964      7.234800      6.074820
  C      -5.967482      5.339805      5.117097
  C      -4.925064      4.393225      5.492897
  O      -5.150428      3.157854      5.330168
  C      -3.578812      4.754321      6.039770
  C      -7.077141      4.826033      4.419270
  C      -8.151841      5.633002      4.054231
  O      -9.180167      5.086643      3.387637
  C     -12.406522      5.162323      5.830893
  C     -11.110667      5.717749      6.373924
  O     -10.978917      6.930846      6.511166
  C      -9.982620      4.803174      6.762547
  C      -8.986601      5.388096      7.553190
  C      -7.854221      4.690321      7.963164
  O      -6.937890      5.328321      8.717861
  C      -7.680577      3.339150      7.531724
  C      -6.421366      2.657910      7.839706
  O      -5.574040      3.200928      8.580012
  C      -6.086345      1.302701      7.203988
  C      -8.685342      2.748619      6.747326
  C      -9.830749      3.444398      6.366550
  O     -10.701590      2.740053      5.590609
  H      -0.103762     -0.086947     -1.662590
  H      -0.820519      0.128574     -3.300396
  H      -1.206058     -1.307831     -2.279721
  H      -4.294773      1.589414     -0.661458
  H      -5.879690      1.040452      2.487994
  H      -4.449273     -1.260288      5.464304
  H      -3.168218     -1.907762      4.392169
  H      -2.261131     -1.618327      2.526293
  H      -0.759060     -2.007599      0.965665
  H      -9.391940      9.307923      5.629658
  H      -8.480987      9.859456      4.206551
  H     -10.270806      9.751858      4.133260
  H      -7.008414      8.581388      5.383672
  H      -5.007939      8.172141      6.292253
  H      -3.030501      5.277103      5.221736
  H      -3.675397      5.500455      6.847852
  H      -7.099842      3.769481      4.156601
  H      -9.804764      5.866858      3.198971
  H     -12.285628      4.903859      4.762340
  H     -12.747573      4.274014      6.384147
  H     -13.174858      5.942145      5.881425
  H      -9.106783      6.431101      7.846861
  H      -6.219572      4.638489      8.886528
  H      -6.604197      1.202288      6.242462
  H      -6.497184      0.515787      7.868224
  H      -8.587780      1.722924      6.392364
  H     -11.411571      3.316517      5.256643
  N      -3.181426      2.462134      3.938221
  H      -3.700256      3.050950      3.274616
94
Coordinates from ORCA-job orca E -6660.376384490679
  N      -2.744829      0.014209      5.180271
  Mo     -3.425239      1.875934      5.623469
  N      -4.664097      1.089986      6.992202
  C      -3.901069      0.723994      8.194252
  C      -2.451111      0.321189      7.904277
  N      -1.763475      1.331155      7.020767
  C      -0.690202      0.721907      6.191354
  C      -1.336536     -0.288054      5.231536
  C      -1.266393      2.494945      7.826470
  C      -1.562581      3.762999      7.055964
  N      -2.895658      3.575037      6.524137
  H      -0.839029     -0.211415      4.243113
  H      -1.181865     -1.324283      5.588575
  H      -0.208667      1.542517      5.642957
  H       0.065920      0.250652      6.839702
  H      -1.528332      4.633531      7.733931
  H      -0.821320      3.948793      6.252757
  H      -1.833588      2.507640      8.764992
  H      -0.199943      2.357957      8.057910
  H      -4.383920     -0.127936      8.708067
  H      -3.915831      1.576503      8.896152
  H      -2.414754     -0.646990      7.399104
  H      -1.897931      0.245777      8.853822
  C      -1.094528     -0.250951     -2.329017
  C      -2.226025      0.534434     -1.724408
  O      -2.759055      1.444139     -2.351203
  C      -2.739212      0.210427     -0.335306
  C      -3.901390      0.879254      0.050794
  C      -4.501592      0.679165      1.296151
  O      -5.625529      1.353510      1.594748
  C      -3.890549     -0.216475      2.223248
  C      -4.467541     -0.359978      3.550387
  O      -5.562994      0.182033      3.843597
  C      -3.675980     -0.985668      4.695154
  C      -2.714198     -0.887116      1.833098
  C      -2.141904     -0.699327      0.581305
  O      -1.002600     -1.366747      0.219588
  C      -9.338154      9.301833      4.508449
  C      -9.274760      7.878816      4.042048
  O     -10.194165      7.403065      3.350166
  C      -8.124445      7.022927      4.412881
  C      -7.018599      7.534160      5.105354
  C      -5.933946      6.732652      5.449524
  O      -4.844032      7.240832      6.088679
  C      -5.962450      5.345990      5.127856
  C      -4.922583      4.398423      5.509846
  O      -5.147920      3.162257      5.347866
  C      -3.579242      4.762085      6.062192
  C      -7.069612      4.833085      4.424992
  C      -8.140211      5.641873      4.051753
  O      -9.167629      5.097213      3.381459
  C     -12.389310      5.141202      5.791035
  C     -11.099424      5.699016      6.345827
  O     -10.970921      6.912485      6.483196
  C      -9.971469      4.786829      6.739547
  C      -8.985725      5.368441      7.545789
  C      -7.857042      4.669030      7.964429
  O      -6.951830      5.301837      8.737007
  C      -7.676573      3.321002      7.524678
  C      -6.420889      2.637059      7.841515
  O      -5.582658      3.172732      8.597230
  C      -6.078317      1.287628      7.197359
  C      -8.670683      2.735342      6.723672
  C      -9.812414      3.432041      6.334484
  O     -10.673623      2.732875      5.542658
  H      -0.173435     -0.109351     -1.744767
  H      -0.943755      0.087108     -3.359935
  H      -1.307544     -1.329550     -2.302667
  H      -4.352744      1.575713     -0.657281
  H      -5.886745      1.027451      2.516378
  H      -4.408606     -1.262411      5.475924
  H      -3.132516     -1.891946      4.388522
  H      -2.237726     -1.586794      2.523327
  H      -0.748706     -1.964187      0.946387
  H      -9.330334      9.335645      5.608880
  H      -8.469534      9.875968      4.152244
  H     -10.259631      9.761071      4.136450
  H      -6.997292      8.590824      5.379578
  H      -5.002432      8.180715      6.296973
  H      -3.028857      5.297785      5.254211
  H      -3.687490      5.500761      6.876446
  H      -7.092343      3.775971      4.164248
  H      -9.788867      5.878660      3.188973
  H     -12.261860      4.893992      4.720685
  H     -12.728230      4.245630      6.333937
  H     -13.162395      5.916138      5.845076
  H      -9.112578      6.408616      7.846793
  H      -6.237316      4.609832      8.912935
  H      -6.590200      1.189685      6.232115
  H      -6.488703      0.494550      7.854955
  H      -8.567593      1.712197      6.362424
  H     -11.384143      3.309561      5.209945
  N      -3.174834      2.477711      3.950532
  H      -3.702655      3.068628      3.296180
94
Coordinates from ORCA-job orca E -6660.376483206376
  N      -2.724497      0.019281      5.177393
  Mo     -3.413444      1.877264      5.630343
  N      -4.657189      1.086342      6.988576
  C      -3.903892      0.709882      8.193797
  C      -2.451015      0.313371      7.912173
  N      -1.761453      1.329919      7.038590
  C      -0.683425      0.729812      6.208217
  C      -1.321363     -0.296852      5.262882
  C      -1.275942      2.491473      7.853230
  C      -1.564189      3.764266      7.087431
  N      -2.887113      3.576625      6.531894
  H      -0.804847     -0.248810      4.282519
  H      -1.181863     -1.325903      5.646402
  H      -0.218759      1.552587      5.648536
  H       0.084242      0.274576      6.854562
  H      -1.545429      4.628706      7.773723
  H      -0.809336      3.961172      6.299825
  H      -1.856285      2.498756      8.783899
  H      -0.212766      2.353360      8.098672
  H      -4.390864     -0.147128      8.694808
  H      -3.925800      1.555597      8.903529
  H      -2.407548     -0.653616      7.405247
  H      -1.904659      0.235769      8.865445
  C      -1.166995     -0.246019     -2.353950
  C      -2.269269      0.560487     -1.723786
  O      -2.797018      1.483126     -2.335737
  C      -2.765436      0.235106     -0.329105
  C      -3.933424      0.888734      0.065434
  C      -4.520905      0.681355      1.315673
  O      -5.652259      1.340437      1.621723
  C      -3.891351     -0.206734      2.237881
  C      -4.460616     -0.363172      3.567227
  O      -5.561278      0.162791      3.868238
  C      -3.654981     -0.985160      4.704743
  C      -2.706461     -0.858380      1.840570
  C      -2.146576     -0.663075      0.584226
  O      -0.997626     -1.309686      0.214928
  C      -9.318963      9.303810      4.488257
  C      -9.256839      7.879500      4.024568
  O     -10.173262      7.405469      3.328069
  C      -8.107393      7.023063      4.398130
  C      -7.003568      7.535475      5.093242
  C      -5.920477      6.734063      5.442264
  O      -4.831912      7.243458      6.082730
  C      -5.949803      5.346494      5.124415
  C      -4.912709      4.398012      5.512731
  O      -5.140425      3.161588      5.353856
  C      -3.571836      4.762051      6.070822
  C      -7.053858      4.833351      4.417190
  C      -8.121633      5.642482      4.036929
  O      -9.145377      5.099072      3.359430
  C     -12.394194      5.126249      5.790494
  C     -11.097498      5.686556      6.326601
  O     -10.969400      6.900463      6.461568
  C      -9.968199      4.776153      6.720637
  C      -8.983525      5.359661      7.526807
  C      -7.854917      4.660758      7.947694
  O      -6.950532      5.294063      8.720793
  C      -7.673941      3.312584      7.509180
  C      -6.419671      2.627657      7.830140
  O      -5.584883      3.162169      8.590323
  C      -6.073459      1.279237      7.186237
  C      -8.666788      2.725965      6.707592
  C      -9.808460      3.421319      6.317025
  O     -10.668546      2.721275      5.524041
  H      -0.226543     -0.106322     -1.800929
  H      -1.044593      0.078061     -3.393037
  H      -1.389563     -1.321818     -2.306313
  H      -4.400573      1.577865     -0.639334
  H      -5.903455      1.009270      2.543485
  H      -4.377326     -1.271308      5.491956
  H      -3.111450     -1.886871      4.385234
  H      -2.212399     -1.547586      2.528688
  H      -0.726245     -1.899220      0.941879
  H      -9.274374      9.350272      5.586746
  H      -8.465750      9.879383      4.097457
  H     -10.253689      9.754808      4.140326
  H      -6.982598      8.592707      5.364651
  H      -4.988614      8.185226      6.283255
  H      -3.018034      5.305117      5.270476
  H      -3.689166      5.496699      6.888096
  H      -7.075339      3.776108      4.157207
  H      -9.762936      5.881522      3.160928
  H     -12.281967      4.882691      4.717711
  H     -12.723130      4.228617      6.335740
  H     -13.168159      5.899234      5.857792
  H      -9.111829      6.399810      7.827022
  H      -6.236118      4.601960      8.896287
  H      -6.579471      1.180234      6.218205
  H      -6.484727      0.485216      7.841864
  H      -8.562775      1.702535      6.347751
  H     -11.379050      3.297302      5.190738
  N      -3.172730      2.481924      3.955577
  H      -3.714937      3.073761      3.313887
94
Coordinates from ORCA-job orca E -6660.376594957980
  N      -2.717591      0.018287      5.171745
  Mo     -3.408270      1.874103      5.630425
  N      -4.651923      1.086649      6.990581
  C      -3.903296      0.707598      8.197577
  C      -2.450719      0.311306      7.917517
  N      -1.760637      1.325939      7.042839
  C      -0.682424      0.723313      6.213850
  C      -1.320983     -0.318231      5.287324
  C      -1.277896      2.488112      7.856782
  C      -1.562280      3.762018      7.091784
  N      -2.879574      3.575634      6.523297
  H      -0.791755     -0.303447      4.313168
  H      -1.199998     -1.338861      5.699156
  H      -0.227280      1.541603      5.640055
  H       0.091396      0.279997      6.861006
  H      -1.550810      4.624089      7.781010
  H      -0.799883      3.962317      6.312309
  H      -1.862941      2.495530      8.784698
  H      -0.216322      2.348650      8.107936
  H      -4.393133     -0.149597      8.695301
  H      -3.927267      1.550886      8.910358
  H      -2.407822     -0.656497      7.412305
  H      -1.902568      0.234161      8.869696
  C      -1.203342     -0.230887     -2.361461
  C      -2.281544      0.593195     -1.712843
  O      -2.793445      1.535162     -2.308162
  C      -2.773341      0.260419     -0.318859
  C      -3.948481      0.899888      0.077744
  C      -4.533129      0.680597      1.327073
  O      -5.672964      1.325723      1.634716
  C      -3.892959     -0.202814      2.246322
  C      -4.463134     -0.370391      3.574422
  O      -5.570837      0.139351      3.874371
  C      -3.651380     -0.988149      4.709355
  C      -2.699802     -0.838450      1.847423
  C      -2.143182     -0.632485      0.591143
  O      -0.984516     -1.260324      0.219900
  C      -9.312224      9.300123      4.473203
  C      -9.253023      7.872802      4.018552
  O     -10.171744      7.396470      3.326897
  C      -8.102977      7.017097      4.392625
  C      -6.996250      7.533147      5.080924
  C      -5.912688      6.732688      5.430923
  O      -4.821180      7.244401      6.064358
  C      -5.945173      5.343297      5.121231
  C      -4.907981      4.395969      5.511330
  O      -5.137410      3.159251      5.358085
  C      -3.566606      4.760725      6.067352
  C      -7.051225      4.827171      4.420208
  C      -8.119216      5.635103      4.038286
  O      -9.144460      5.089144      3.364880
  C     -12.390675      5.124059      5.785377
  C     -11.093969      5.684473      6.321204
  O     -10.962572      6.898847      6.448676
  C      -9.964103      4.773970      6.713610
  C      -8.981115      5.356755      7.522026
  C      -7.852939      4.657161      7.943672
  O      -6.949373      5.288375      8.719366
  C      -7.671262      3.310636      7.502859
  C      -6.416860      2.626608      7.824883
  O      -5.583547      3.163054      8.585240
  C      -6.069561      1.276617      7.185150
  C      -8.662514      2.724764      6.698769
  C      -9.803518      3.420228      6.307697
  O     -10.662242      2.722131      5.510832
  H      -0.250155     -0.098034     -1.829212
  H      -1.098215      0.086654     -3.404417
  H      -1.436559     -1.303621     -2.302704
  H      -4.423654      1.585975     -0.624289
  H      -5.921800      0.987188      2.553573
  H      -4.366068     -1.276242      5.502541
  H      -3.109891     -1.889392      4.383552
  H      -2.195060     -1.520583      2.534370
  H      -0.701916     -1.845106      0.946354
  H      -9.237563      9.361600      5.568594
  H      -8.472540      9.873678      4.050574
  H     -10.257034      9.743742      4.143927
  H      -6.973106      8.591856      5.345725
  H      -4.975843      8.187558      6.259368
  H      -3.014969      5.308313      5.268939
  H      -3.686253      5.492820      6.886940
  H      -7.074511      3.768656      4.166251
  H      -9.762750      5.870595      3.165005
  H     -12.278739      4.885402      4.711444
  H     -12.718057      4.224018      6.326857
  H     -13.165153      5.896129      5.856240
  H      -9.110234      6.396133      7.824014
  H      -6.235317      4.595470      8.892912
  H      -6.572795      1.176279      6.216119
  H      -6.480770      0.484468      7.842283
  H      -8.556183      1.702627      6.336556
  H     -11.369231      3.300691      5.174804
  N      -3.181409      2.473465      3.950961
  H      -3.733025      3.065654      3.317510
94
Coordinates from ORCA-job orca E -6660.376769339297
  N      -2.707477      0.008423      5.166442
  Mo     -3.401156      1.861471      5.629838
  N      -4.646312      1.087069      6.996090
  C      -3.903595      0.713630      8.207625
  C      -2.453949      0.310369      7.929664
  N      -1.758529      1.314774      7.047916
  C      -0.679676      0.697693      6.230454
  C      -1.322495     -0.360383      5.329361
  C      -1.273837      2.480760      7.854564
  C      -1.554927      3.752420      7.085361
  N      -2.867479      3.567981      6.505775
  H      -0.775298     -0.394162      4.366502
  H      -1.233250     -1.367807      5.780695
  H      -0.226484      1.504140      5.638704
  H       0.093687      0.266198      6.885834
  H      -1.548116      4.615050      7.773749
  H      -0.786069      3.950760      6.311570
  H      -1.858670      2.493242      8.782777
  H      -0.212934      2.340275      8.107237
  H      -4.398434     -0.138365      8.709044
  H      -3.926994      1.559871      8.917293
  H      -2.417804     -0.660147      7.429382
  H      -1.900704      0.234710      8.878884
  C      -1.244228     -0.177636     -2.361927
  C      -2.295840      0.659718     -1.687203
  O      -2.789627      1.626546     -2.256889
  C      -2.786860      0.305540     -0.299015
  C      -3.979185      0.913156      0.095894
  C      -4.563908      0.668259      1.340396
  O      -5.724105      1.280216      1.643271
  C      -3.903771     -0.202182      2.258245
  C      -4.473106     -0.389272      3.585440
  O      -5.596727      0.082321      3.883814
  C      -3.647383     -0.998790      4.713363
  C      -2.694179     -0.806240      1.859491
  C      -2.139023     -0.578246      0.606250
  O      -0.961971     -1.171021      0.235353
  C      -9.306232      9.287081      4.454301
  C      -9.245328      7.858644      4.004364
  O     -10.164235      7.380842      3.313781
  C      -8.094234      7.004350      4.378733
  C      -6.985767      7.523682      5.062379
  C      -5.901164      6.724306      5.412903
  O      -4.806733      7.237439      6.039860
  C      -5.936339      5.333339      5.110453
  C      -4.899336      4.387612      5.503719
  O      -5.131226      3.150812      5.358206
  C      -3.556304      4.753260      6.054762
  C      -7.043032      4.814478      4.413811
  C      -8.110735      5.621352      4.028892
  O      -9.134546      5.072600      3.356062
  C     -12.389279      5.121973      5.786718
  C     -11.089914      5.686117      6.311711
  O     -10.958722      6.900751      6.435655
  C      -9.958293      4.777027      6.702965
  C      -8.974193      5.363359      7.506700
  C      -7.844670      4.665718      7.928722
  O      -6.939458      5.300761      8.698955
  C      -7.664354      3.317744      7.493661
  C      -6.409804      2.634652      7.816903
  O      -5.573448      3.175839      8.570837
  C      -6.065314      1.279745      7.186520
  C      -8.656998      2.728299      6.693196
  C      -9.798469      3.422094      6.301770
  O     -10.660325      2.721228      5.510170
  H      -0.276107     -0.048624     -1.856733
  H      -1.163759      0.136116     -3.408282
  H      -1.483328     -1.248138     -2.292689
  H      -4.467955      1.592330     -0.603176
  H      -5.973013      0.925480      2.555737
  H      -4.348871     -1.290892      5.516456
  H      -3.108352     -1.899330      4.378003
  H      -2.172582     -1.476481      2.545067
  H      -0.662465     -1.749148      0.960219
  H      -9.209814      9.358863      5.546725
  H      -8.479081      9.861221      4.007635
  H     -10.259166      9.723306      4.139143
  H      -6.961206      8.583455      5.322524
  H      -4.960007      8.181099      6.233211
  H      -3.009020      5.302028      5.254492
  H      -3.674684      5.484881      6.875041
  H      -7.068007      3.754919      4.165194
  H      -9.754301      5.852498      3.154199
  H     -12.285548      4.889872      4.710395
  H     -12.707579      4.217447      6.325237
  H     -13.165805      5.890955      5.867927
  H      -9.101961      6.404108      7.804069
  H      -6.222191      4.610059      8.869563
  H      -6.566078      1.177569      6.216735
  H      -6.479114      0.492862      7.847152
  H      -8.549359      1.705361      6.334284
  H     -11.360794      3.302563      5.165548
  N      -3.193572      2.447100      3.942855
  H      -3.758653      3.038527      3.320388
94
Coordinates from ORCA-job orca E -6660.376984305550
  N      -2.693399     -0.018501      5.175696
  Mo     -3.392609      1.833141      5.635634
  N      -4.640705      1.082924      7.011530
  C      -3.903160      0.728650      8.230800
  C      -2.458245      0.310186      7.957928
  N      -1.753328      1.294874      7.061725
  C      -0.673951      0.652925      6.265494
  C      -1.323139     -0.419718      5.390784
  C      -1.261581      2.469457      7.852294
  C      -1.539204      3.732337      7.067903
  N      -2.850775      3.547787      6.485330
  H      -0.756984     -0.505504      4.442915
  H      -1.270929     -1.410997      5.882539
  H      -0.213698      1.441964      5.655840
  H       0.092871      0.231734      6.934898
  H      -1.531293      4.602149      7.747093
  H      -0.768216      3.919240      6.293375
  H      -1.841043      2.495661      8.783588
  H      -0.200120      2.329222      8.102033
  H      -4.403470     -0.111300      8.746737
  H      -3.922697      1.587026      8.926092
  H      -2.433422     -0.666468      7.469268
  H      -1.900836      0.240358      8.905071
  C      -1.307245     -0.058449     -2.355108
  C      -2.337985      0.775582     -1.644819
  O      -2.818740      1.769994     -2.176625
  C      -2.823462      0.382373     -0.266331
  C      -4.033470      0.948044      0.136229
  C      -4.611538      0.662967      1.375498
  O      -5.790933      1.233621      1.685957
  C      -3.924458     -0.198794      2.281240
  C      -4.486026     -0.419027      3.607504
  O      -5.624772      0.007951      3.911374
  C      -3.638137     -1.023055      4.720743
  C      -2.697896     -0.760911      1.873244
  C      -2.150879     -0.497365      0.623614
  O      -0.956579     -1.047275      0.242132
  C      -9.291261      9.260001      4.408753
  C      -9.228532      7.829164      3.968124
  O     -10.145409      7.347970      3.276671
  C      -8.076167      6.978583      4.345079
  C      -6.966965      7.501648      5.024797
  C      -5.882058      6.703768      5.378922
  O      -4.786257      7.219068      6.001495
  C      -5.918951      5.310728      5.086015
  C      -4.884029      4.366391      5.487584
  O      -5.121099      3.129692      5.356649
  C      -3.537282      4.732950      6.029392
  C      -7.025646      4.788448      4.392620
  C      -8.092433      5.593899      4.002161
  O      -9.114870      5.041210      3.331395
  C     -12.385398      5.119064      5.781433
  C     -11.084093      5.688120      6.296152
  O     -10.947020      6.904018      6.397108
  C      -9.951525      4.781099      6.689876
  C      -8.963050      5.374232      7.482599
  C      -7.832524      4.679604      7.906477
  O      -6.923284      5.321486      8.665928
  C      -7.655671      3.327370      7.484972
  C      -6.399761      2.648194      7.809135
  O      -5.558957      3.198525      8.551859
  C      -6.060151      1.284020      7.196362
  C      -8.652657      2.730420      6.694594
  C      -9.794758      3.422021      6.301210
  O     -10.660787      2.715238      5.519732
  H      -0.325890      0.068671     -1.875658
  H      -1.253614      0.264786     -3.400362
  H      -1.543772     -1.129447     -2.288497
  H      -4.540920      1.625299     -0.551042
  H      -6.029890      0.856887      2.592504
  H      -4.324798     -1.327785      5.532253
  H      -3.099114     -1.918642      4.369936
  H      -2.155267     -1.424110      2.548968
  H      -0.635733     -1.625622      0.957407
  H      -9.186666      9.340273      5.499619
  H      -8.470365      9.833511      3.949643
  H     -10.247849      9.690506      4.096935
  H      -6.941927      8.562683      5.279821
  H      -4.938780      8.163203      6.192886
  H      -2.993583      5.272076      5.220350
  H      -3.647897      5.471508      6.844090
  H      -7.052501      3.727401      4.151236
  H      -9.734430      5.819756      3.123347
  H     -12.285319      4.877486      4.706685
  H     -12.701471      4.218850      6.327782
  H     -13.161047      5.889432      5.857700
  H      -9.086909      6.418405      7.769171
  H      -6.204279      4.632982      8.838314
  H      -6.559908      1.173307      6.227235
  H      -6.477680      0.506547      7.865106
  H      -8.546123      1.704362      6.344935
  H     -11.352563      3.298049      5.160546
  N      -3.208531      2.397903      3.937607
  H      -3.791764      2.987440      3.330043
94
Coordinates from ORCA-job orca E -6660.377275053168
  N      -2.674282     -0.046259      5.195510
  Mo     -3.381001      1.804255      5.648620
  N      -4.631346      1.078347      7.036834
  C      -3.898884      0.747941      8.264163
  C      -2.458820      0.314193      7.998133
  N      -1.744642      1.277342      7.085123
  C      -0.664723      0.607247      6.314368
  C      -1.320842     -0.476935      5.463982
  C      -1.244094      2.462855      7.855827
  C      -1.516425      3.712530      7.048628
  N      -2.829945      3.526471      6.468212
  H      -0.736701     -0.614932      4.533759
  H      -1.307493     -1.449853      5.994312
  H      -0.192153      1.376942      5.689072
  H       0.092709      0.194818      6.999680
  H      -1.502962      4.594241      7.712228
  H      -0.746412      3.880643      6.269093
  H      -1.816814      2.508235      8.790323
  H      -0.181595      2.323465      8.101786
  H      -4.402378     -0.079275      8.797789
  H      -3.915482      1.620600      8.941653
  H      -2.445919     -0.669057      7.522484
  H      -1.898875      0.251139      8.944237
  C      -1.396505      0.078793     -2.354027
  C      -2.420183      0.891837     -1.609457
  O      -2.909391      1.899779     -2.106930
  C      -2.889459      0.457159     -0.238941
  C      -4.120446      0.966903      0.173691
  C      -4.681613      0.639794      1.410742
  O      -5.882311      1.155260      1.733695
  C      -3.953757     -0.200102      2.304362
  C      -4.495562     -0.452532      3.633190
  O      -5.650698     -0.082467      3.947051
  C      -3.617482     -1.049434      4.726560
  C      -2.706522     -0.705038      1.885273
  C      -2.177582     -0.405640      0.636585
  O      -0.963950     -0.900446      0.240847
  C      -9.265498      9.237409      4.364594
  C      -9.201019      7.805526      3.928481
  O     -10.115358      7.321596      3.234755
  C      -8.051641      6.956415      4.314235
  C      -6.943937      7.480502      4.995101
  C      -5.861118      6.682833      5.355770
  O      -4.766865      7.198062      5.981130
  C      -5.898083      5.288619      5.068650
  C      -4.865523      4.345659      5.479084
  O      -5.106320      3.109045      5.362981
  C      -3.513889      4.713000      6.008950
  C      -7.004051      4.764327      4.375258
  C      -8.068991      5.569532      3.978560
  O      -9.090419      5.013826      3.309660
  C     -12.368594      5.108107      5.735460
  C     -11.069474      5.683453      6.248958
  O     -10.934985      6.899814      6.342799
  C      -9.938958      4.780135      6.657432
  C      -8.955287      5.380472      7.450529
  C      -7.826619      4.690900      7.886401
  O      -6.922515      5.341314      8.644548
  C      -7.645676      3.334770      7.478420
  C      -6.389259      2.661779      7.811184
  O      -5.548896      3.220954      8.548360
  C      -6.050331      1.290327      7.214021
  C      -8.638142      2.729606      6.687725
  C      -9.778146      3.417538      6.281183
  O     -10.639132      2.703545      5.501483
  H      -0.404654      0.224668     -1.901732
  H      -1.376534      0.409533     -3.398297
  H      -1.610276     -0.996879     -2.287658
  H      -4.657215      1.633708     -0.501561
  H      -6.098681      0.759971      2.638734
  H      -4.288690     -1.378429      5.542478
  H      -3.070602     -1.932893      4.356853
  H      -2.133220     -1.351493      2.552080
  H      -0.613187     -1.473999      0.945794
  H      -9.169224      9.317161      5.456540
  H      -8.442064      9.811468      3.910942
  H     -10.220369      9.666717      4.045553
  H      -6.918627      8.542495      5.246952
  H      -4.919688      8.141910      6.174013
  H      -2.975161      5.240982      5.189298
  H      -3.612624      5.458039      6.818496
  H      -7.032551      3.702154      4.138727
  H      -9.707736      5.792166      3.092998
  H     -12.265762      4.859814      4.662375
  H     -12.683203      4.209845      6.285872
  H     -13.146029      5.877485      5.804292
  H      -9.080172      6.427417      7.726721
  H      -6.202341      4.656466      8.826988
  H      -6.548527      1.171593      6.244953
  H      -6.473286      0.520064      7.888016
  H      -8.528195      1.700680      6.347453
  H     -11.320603      3.285380      5.121340
  N      -3.220628      2.341370      3.938424
  H      -3.818123      2.930175      3.344059
94
Coordinates from ORCA-job orca E -6660.377613707635
  N      -2.642244     -0.092119      5.235095
  Mo     -3.362724      1.758817      5.673818
  N      -4.617179      1.063359      7.073791
  C      -3.889947      0.762604      8.310313
  C      -2.453878      0.312641      8.056584
  N      -1.728688      1.251427      7.125527
  C      -0.647319      0.553288      6.383398
  C      -1.306021     -0.542414      5.555126
  C      -1.220792      2.451305      7.871798
  C      -1.484648      3.682243      7.033003
  N      -2.801109      3.491098      6.457235
  H      -0.704221     -0.726953      4.644360
  H      -1.326058     -1.496799      6.118842
  H      -0.161141      1.303303      5.744089
  H       0.100770      0.151515      7.085253
  H      -1.464774      4.580432      7.674087
  H      -0.716342      3.825885      6.247628
  H      -1.788832      2.521685      8.807251
  H      -0.157631      2.313370      8.116346
  H      -4.396307     -0.049456      8.864601
  H      -3.903209      1.653303      8.963700
  H      -2.451001     -0.679495      7.599245
  H      -1.897754      0.260832      9.005606
  C      -1.558798      0.324103     -2.332512
  C      -2.599136      1.072822     -1.544125
  O      -3.137865      2.075467     -1.999607
  C      -3.024589      0.575515     -0.181548
  C      -4.280622      0.993898      0.256707
  C      -4.801174      0.603644      1.493693
  O      -6.025306      1.033129      1.848213
  C      -4.005749     -0.203315      2.359004
  C      -4.505024     -0.512420      3.691437
  O      -5.673754     -0.218811      4.034044
  C      -3.575368     -1.097917      4.749392
  C      -2.732992     -0.613398      1.914502
  C      -2.243840     -0.255765      0.665953
  O      -1.006551     -0.659395      0.240636
  C      -9.206387      9.208469      4.272761
  C      -9.142236      7.773925      3.844506
  O     -10.048916      7.288548      3.141262
  C      -8.002413      6.923634      4.251604
  C      -6.899331      7.446798      4.939886
  C      -5.824254      6.647212      5.317375
  O      -4.734070      7.161853      5.950665
  C      -5.863222      5.251188      5.040734
  C      -4.837457      4.308098      5.468596
  O      -5.084432      3.071427      5.373584
  C      -3.480417      4.676570      5.984779
  C      -6.965677      4.726309      4.340891
  C      -8.023224      5.533455      3.927878
  O      -9.041794      4.976978      3.255608
  C     -12.330857      5.086312      5.643256
  C     -11.039308      5.669151      6.167620
  O     -10.907191      6.886366      6.248807
  C      -9.914026      4.771426      6.601561
  C      -8.938159      5.380984      7.397565
  C      -7.814372      4.697055      7.853232
  O      -6.916879      5.358559      8.609728
  C      -7.629492      3.334393      7.466166
  C      -6.376165      2.666500      7.818086
  O      -5.538863      3.236359      8.550883
  C      -6.034972      1.287668      7.239586
  C      -8.614429      2.719655      6.673034
  C      -9.748966      3.403834      6.244262
  O     -10.601824      2.680506      5.465200
  H      -0.562694      0.520460     -1.908630
  H      -1.587387      0.670150     -3.371768
  H      -1.711573     -0.762393     -2.276070
  H      -4.869175      1.640607     -0.394789
  H      -6.196416      0.611814      2.752048
  H      -4.220661     -1.471447      5.568788
  H      -3.013401     -1.956252      4.345124
  H      -2.108440     -1.231509      2.562377
  H      -0.606821     -1.225601      0.925194
  H      -9.135964      9.285921      5.367540
  H      -8.369998      9.779918      3.840818
  H     -10.152355      9.641337      3.932241
  H      -6.871828      8.510687      5.183973
  H      -4.885039      8.107111      6.138218
  H      -2.943940      5.186194      5.152051
  H      -3.565589      5.433473      6.784048
  H      -6.996332      3.662666      4.110533
  H      -9.650629      5.757261      3.022487
  H     -12.215097      4.825674      4.574428
  H     -12.650085      4.192779      6.199075
  H     -13.110505      5.854985      5.693060
  H      -9.064445      6.431800      7.658592
  H      -6.196526      4.678138      8.806306
  H      -6.530441      1.154847      6.270624
  H      -6.464619      0.525435      7.919688
  H      -8.503120      1.685735      6.348195
  H     -11.272153      3.258371      5.059830
  N      -3.229219      2.260151      3.948293
  H      -3.845637      2.846475      3.370996
94
Coordinates from ORCA-job orca E -6660.377866656575
  N      -2.595053     -0.113670      5.263804
  Mo     -3.332173      1.735077      5.697370
  N      -4.597183      1.055503      7.097488
  C      -3.884085      0.768914      8.344513
  C      -2.448092      0.311472      8.108137
  N      -1.711803      1.238349      7.173453
  C      -0.624995      0.526998      6.451566
  C      -1.279843     -0.580388      5.640201
  C      -1.208405      2.446482      7.910117
  C      -1.455144      3.666338      7.049657
  N      -2.766219      3.472388      6.459632
  H      -0.657823     -0.806960      4.752725
  H      -1.332830     -1.516972      6.231931
  H      -0.133952      1.264909      5.801504
  H       0.119557      0.137346      7.164136
  H      -1.439472      4.574180      7.677124
  H      -0.677589      3.795696      6.271629
  H      -1.786907      2.532590      8.837729
  H      -0.148351      2.307729      8.168531
  H      -4.396449     -0.036050      8.904036
  H      -3.901322      1.667769      8.986225
  H      -2.447091     -0.685614      7.661041
  H      -1.902657      0.265059      9.063587
  C      -1.755162      0.494299     -2.336614
  C      -2.792371      1.195932     -1.501646
  O      -3.372753      2.192320     -1.918302
  C      -3.164047      0.656427     -0.139469
  C      -4.431664      0.999694      0.329121
  C      -4.903171      0.566369      1.571436
  O      -6.137731      0.927816      1.961670
  C      -4.046021     -0.207792      2.407294
  C      -4.494520     -0.555690      3.746842
  O      -5.666328     -0.323291      4.123814
  C      -3.514447     -1.127094      4.768840
  C      -2.762034     -0.541647      1.932742
  C      -2.319837     -0.140810      0.680448
  O      -1.070020     -0.463775      0.223705
  C      -9.151072      9.190317      4.213772
  C      -9.081466      7.756646      3.781717
  O      -9.977194      7.272913      3.063640
  C      -7.949459      6.905041      4.207240
  C      -6.856400      7.427564      4.911751
  C      -5.787840      6.628065      5.305551
  O      -4.708312      7.142489      5.957703
  C      -5.821938      5.232272      5.028153
  C      -4.802046      4.289319      5.470523
  O      -5.051975      3.052446      5.386667
  C      -3.444408      4.657993      5.985252
  C      -6.914599      4.707096      4.312442
  C      -7.966317      5.514264      3.884451
  O      -8.976907      4.957787      3.199641
  C     -12.299309      5.055815      5.537803
  C     -11.016244      5.644141      6.076822
  O     -10.890818      6.862115      6.158606
  C      -9.894729      4.752412      6.532572
  C      -8.934082      5.367652      7.342882
  C      -7.815074      4.689289      7.818092
  O      -6.932326      5.356646      8.586941
  C      -7.618676      3.325322      7.438388
  C      -6.366993      2.664238      7.808809
  O      -5.541415      3.239952      8.550277
  C      -6.015913      1.282297      7.244238
  C      -8.588733      2.705262      6.631543
  C      -9.717879      3.384552      6.181057
  O     -10.553764      2.656440      5.388081
  H      -0.752085      0.736803     -1.954197
  H      -1.841189      0.842187     -3.372223
  H      -1.855763     -0.598031     -2.278332
  H      -5.068642      1.622990     -0.299516
  H      -6.263389      0.493700      2.866840
  H      -4.130623     -1.545662      5.589907
  H      -2.939774     -1.958246      4.326659
  H      -2.090561     -1.129275      2.562591
  H      -0.623762     -1.015919      0.890752
  H      -9.098755      9.261951      5.310370
  H      -8.307281      9.764295      3.800257
  H     -10.091702      9.624719      3.860307
  H      -6.832434      8.491685      5.155458
  H      -4.862829      8.087571      6.143494
  H      -2.906193      5.165261      5.152321
  H      -3.528327      5.415843      6.783798
  H      -6.940617      3.643644      4.079355
  H      -9.580441      5.739025      2.956047
  H     -12.170276      4.793850      4.470884
  H     -12.621653      4.161771      6.091345
  H     -13.082653      5.821401      5.576955
  H      -9.069205      6.418446      7.600082
  H      -6.213300      4.679112      8.797792
  H      -6.501205      1.138050      6.271636
  H      -6.453224      0.523964      7.924939
  H      -8.469988      1.670502      6.311394
  H     -11.214554      3.231111      4.963030
  N      -3.214962      2.213121      3.963054
  H      -3.841978      2.801334      3.399241
94
Coordinates from ORCA-job orca E -6660.378142059462
  N      -2.558505     -0.108892      5.270336
  Mo     -3.314379      1.734733      5.710392
  N      -4.587955      1.059640      7.109372
  C      -3.889679      0.778175      8.365605
  C      -2.453814      0.317697      8.143506
  N      -1.709683      1.240027      7.211341
  C      -0.617801      0.522893      6.501199
  C      -1.268017     -0.592998      5.700642
  C      -1.215449      2.452053      7.946124
  C      -1.439258      3.666499      7.071418
  N      -2.740935      3.474467      6.458664
  H      -0.626395     -0.856091      4.837304
  H      -1.354636     -1.515015      6.311617
  H      -0.125676      1.253217      5.843371
  H       0.125824      0.142414      7.219893
  H      -1.430757      4.579978      7.690534
  H      -0.646710      3.786160      6.307627
  H      -1.813332      2.548818      8.860410
  H      -0.161562      2.308899      8.227474
  H      -4.409025     -0.023605      8.923296
  H      -3.911675      1.679780      9.002948
  H      -2.452969     -0.681605      7.701090
  H      -1.918521      0.272328      9.104680
  C      -1.857168      0.497799     -2.381529
  C      -2.876894      1.201161     -1.526630
  O      -3.469910      2.193591     -1.934850
  C      -3.218416      0.665452     -0.154803
  C      -4.486439      0.985681      0.329068
  C      -4.930323      0.552597      1.581373
  O      -6.164436      0.893694      1.990606
  C      -4.045597     -0.201860      2.406653
  C      -4.465750     -0.552823      3.753195
  O      -5.632808     -0.334478      4.152611
  C      -3.463758     -1.123253      4.757336
  C      -2.760837     -0.511721      1.918065
  C      -2.344453     -0.106953      0.658288
  O      -1.092398     -0.398348      0.186676
  C      -9.132384      9.191158      4.222694
  C      -9.054257      7.761724      3.776260
  O      -9.942493      7.281664      3.047372
  C      -7.923292      6.909285      4.205280
  C      -6.837355      7.430776      4.922237
  C      -5.770576      6.632071      5.320904
  O      -4.699909      7.145694      5.989029
  C      -5.798100      5.238319      5.034158
  C      -4.781035      4.294053      5.480400
  O      -5.034942      3.057165      5.402325
  C      -3.422142      4.660586      5.992738
  C      -6.883061      4.714156      4.305729
  C      -7.933504      5.520730      3.873812
  O      -8.938267      4.966455      3.177259
  C     -12.296311      5.033885      5.491831
  C     -11.018575      5.625839      6.039067
  O     -10.900950      6.844535      6.128669
  C      -9.895146      4.739297      6.499785
  C      -8.943187      5.356677      7.318934
  C      -7.824552      4.681496      7.800191
  O      -6.949326      5.350118      8.576854
  C      -7.620781      3.318570      7.419094
  C      -6.370997      2.659948      7.801223
  O      -5.552237      3.240477      8.546099
  C      -6.008707      1.279732      7.240703
  C      -8.581682      2.697942      6.602880
  C      -9.709666      3.373700      6.145076
  O     -10.537271      2.644241      5.343561
  H      -0.846449      0.767798     -2.039134
  H      -1.983249      0.822212     -3.420687
  H      -1.935099     -0.594400     -2.296116
  H      -5.146547      1.590809     -0.293563
  H      -6.266462      0.467704      2.901081
  H      -4.067293     -1.576946      5.569266
  H      -2.882250     -1.933090      4.283881
  H      -2.067887     -1.076456      2.545561
  H      -0.624436     -0.934761      0.851807
  H      -9.088736      9.252893      5.320300
  H      -8.286522      9.771612      3.822733
  H     -10.071739      9.626287      3.866767
  H      -6.818735      8.493568      5.171624
  H      -4.859979      8.089322      6.177335
  H      -2.883985      5.175553      5.164712
  H      -3.508308      5.413563      6.796399
  H      -6.902346      3.652213      4.064124
  H      -9.541497      5.748228      2.935501
  H     -12.162091      4.779943      4.423769
  H     -12.615507      4.134689      6.038869
  H     -13.084461      5.794323      5.533919
  H      -9.086415      6.405535      7.579635
  H      -6.229847      4.673708      8.789619
  H      -6.484816      1.127315      6.264924
  H      -6.448840      0.522141      7.920949
  H      -8.458650      1.663954      6.281489
  H     -11.197166      3.217153      4.915072
  N      -3.206237      2.197829      3.970655
  H      -3.834887      2.792348      3.415313
94
Coordinates from ORCA-job orca E -6660.378384622283
  N      -2.529345     -0.112031      5.282009
  Mo     -3.302522      1.726290      5.727694
  N      -4.581950      1.068032      7.130005
  C      -3.895442      0.799895      8.395638
  C      -2.463201      0.326400      8.186365
  N      -1.708016      1.233392      7.250571
  C      -0.614819      0.502689      6.555765
  C      -1.265790     -0.616956      5.763542
  C      -1.216202      2.450694      7.975123
  C      -1.418263      3.656819      7.084031
  N      -2.712697      3.469032      6.454005
  H      -0.607879     -0.915477      4.924386
  H      -1.388945     -1.525293      6.388827
  H      -0.115025      1.221855      5.891690
  H       0.121723      0.126586      7.284101
  H      -1.411792      4.577979      7.691123
  H      -0.613194      3.760962      6.331239
  H      -1.829020      2.563214      8.877775
  H      -0.168455      2.301546      8.275626
  H      -4.425797      0.009730      8.958759
  H      -3.914594      1.709499      9.021465
  H      -2.469566     -0.677015      7.753870
  H      -1.933721      0.285009      9.150944
  C      -1.937168      0.512618     -2.420271
  C      -2.955563      1.208734     -1.558158
  O      -3.568805      2.188607     -1.966109
  C      -3.266792      0.681810     -0.175585
  C      -4.536604      0.974528      0.320741
  C      -4.953294      0.541477      1.582265
  O      -6.191408      0.852957      2.003905
  C      -4.039877     -0.186088      2.400945
  C      -4.436579     -0.541267      3.753515
  O      -5.601631     -0.341991      4.168430
  C      -3.421280     -1.120914      4.740334
  C      -2.752570     -0.467189      1.899943
  C      -2.362498     -0.059438      0.632371
  O      -1.108141     -0.316557      0.147152
  C      -9.118065      9.184053      4.233597
  C      -9.031009      7.757671      3.779329
  O      -9.917145      7.276653      3.049402
  C      -7.896865      6.906914      4.206865
  C      -6.812806      7.430622      4.926133
  C      -5.745246      6.633290      5.326130
  O      -4.676861      7.147739      5.997861
  C      -5.771567      5.239924      5.038217
  C      -4.757058      4.294370      5.487490
  O      -5.020239      3.058591      5.421785
  C      -3.393374      4.655937      5.990282
  C      -6.854071      4.714210      4.308072
  C      -7.904059      5.519508      3.873405
  O      -8.905791      4.965573      3.171384
  C     -12.300479      5.011282      5.453542
  C     -11.028819      5.609638      6.007171
  O     -10.919074      6.829326      6.099983
  C      -9.900420      4.730172      6.469319
  C      -8.955295      5.353617      7.291549
  C      -7.834917      4.684579      7.778050
  O      -6.966165      5.357612      8.558094
  C      -7.623675      3.322520      7.399310
  C      -6.373630      2.669572      7.790763
  O      -5.562613      3.257060      8.538514
  C      -6.005106      1.284865      7.247507
  C      -8.577162      2.696849      6.579184
  C      -9.706542      3.365828      6.115940
  O     -10.527407      2.630488      5.311681
  H      -0.927001      0.820659     -2.109810
  H      -2.096927      0.808378     -3.463306
  H      -1.980651     -0.578669     -2.306790
  H      -5.220979      1.555263     -0.298668
  H      -6.271816      0.430811      2.917158
  H      -4.013448     -1.612841      5.537922
  H      -2.833199     -1.906472      4.232688
  H      -2.036733     -1.003670      2.525320
  H      -0.617564     -0.833379      0.811579
  H      -9.088677      9.238448      5.331785
  H      -8.267950      9.768332      3.848812
  H     -10.053819      9.620074      3.869832
  H      -6.796797      8.493143      5.175961
  H      -4.839063      8.091082      6.185230
  H      -2.856009      5.169384      5.161188
  H      -3.475080      5.409708      6.794033
  H      -6.871057      3.652359      4.066198
  H      -9.509019      5.747349      2.929897
  H     -12.160883      4.762182      4.385122
  H     -12.616073      4.108772      5.996854
  H     -13.093653      5.766328      5.496483
  H      -9.106635      6.401257      7.551903
  H      -6.244430      4.683729      8.772359
  H      -6.473017      1.117857      6.270557
  H      -6.448435      0.535505      7.934351
  H      -8.448164      1.663413      6.258600
  H     -11.189288      3.199147      4.881067
  N      -3.213813      2.173660      3.982441
  H      -3.848877      2.775039      3.441520
94
Coordinates from ORCA-job orca E -6660.378595996233
  N      -2.498990     -0.101315      5.299213
  Mo     -3.295856      1.727252      5.750653
  N      -4.576983      1.072752      7.155447
  C      -3.903980      0.808614      8.429084
  C      -2.471740      0.333495      8.233951
  N      -1.711680      1.236270      7.302109
  C      -0.611459      0.504795      6.619092
  C      -1.251787     -0.612220      5.815341
  C      -1.231369      2.459126      8.020523
  C      -1.407681      3.655473      7.111730
  N      -2.692785      3.469795      6.461005
  H      -0.579195     -0.919588      4.991035
  H      -1.393916     -1.519966      6.437540
  H      -0.103052      1.223189      5.961050
  H       0.114828      0.127095      7.356918
  H      -1.404300      4.585242      7.704873
  H      -0.588723      3.742215      6.371985
  H      -1.867703      2.587422      8.904700
  H      -0.192514      2.307598      8.349900
  H      -4.442916      0.022732      8.989627
  H      -3.926801      1.720501      9.051279
  H      -2.476133     -0.671332      7.804529
  H      -1.951777      0.294371      9.203974
  C      -2.020199      0.502169     -2.480717
  C      -3.061811      1.169373     -1.623575
  O      -3.731037      2.103121     -2.050671
  C      -3.329482      0.665406     -0.222760
  C      -4.596342      0.933903      0.294098
  C      -4.975448      0.516214      1.572421
  O      -6.211676      0.806286      2.014188
  C      -4.027596     -0.176649      2.383674
  C      -4.391217     -0.528358      3.746414
  O      -5.547647     -0.332121      4.188070
  C      -3.359807     -1.112229      4.715223
  C      -2.741946     -0.430841      1.862277
  C      -2.388132     -0.032776      0.580734
  O      -1.135357     -0.259575      0.076765
  C      -9.095051      9.192010      4.241851
  C      -9.005487      7.766990      3.784156
  O      -9.884647      7.289581      3.044196
  C      -7.873020      6.914223      4.215878
  C      -6.795232      7.436474      4.946206
  C      -5.730051      6.638276      5.351035
  O      -4.667478      7.149061      6.035394
  C      -5.753595      5.246857      5.055864
  C      -4.741494      4.300797      5.508147
  O      -5.008905      3.065542      5.450649
  C      -3.375668      4.659148      6.006109
  C      -6.830077      4.722200      4.316624
  C      -7.877030      5.528441      3.876614
  O      -8.871931      4.977050      3.162359
  C     -12.286070      4.997027      5.392129
  C     -11.028254      5.596089      5.975247
  O     -10.927376      6.815713      6.081960
  C      -9.900569      4.719454      6.444080
  C      -8.968304      5.342569      7.281130
  C      -7.849933      4.676322      7.776284
  O      -6.991725      5.349525      8.567691
  C      -7.628941      3.317209      7.392955
  C      -6.382543      2.665874      7.799370
  O      -5.584375      3.253917      8.560413
  C      -6.002792      1.283138      7.259769
  C      -8.568534      2.692836      6.556946
  C      -9.695693      3.358728      6.084064
  O     -10.502077      2.623682      5.264392
  H      -1.023121      0.870100     -2.194194
  H      -2.209274      0.760267     -3.528866
  H      -2.006196     -0.586154     -2.337229
  H      -5.309476      1.482723     -0.321909
  H      -6.261059      0.405173      2.939007
  H      -3.938977     -1.652061      5.490355
  H      -2.750498     -1.861467      4.177035
  H      -1.998290     -0.931348      2.484359
  H      -0.619369     -0.750281      0.741873
  H      -9.109780      9.236318      5.340984
  H      -8.224284      9.770792      3.898146
  H     -10.012240      9.639914      3.846874
  H      -6.782672      8.497918      5.200472
  H      -4.832120      8.091371      6.225706
  H      -2.838206      5.178475      5.181290
  H      -3.457368      5.407205      6.815469
  H      -6.843579      3.661413      4.070310
  H      -9.474480      5.759378      2.920749
  H     -12.123224      4.754243      4.325725
  H     -12.610639      4.091774      5.925683
  H     -13.082743      5.748849      5.424632
  H      -9.128735      6.387686      7.545735
  H      -6.267015      4.678038      8.781097
  H      -6.460627      1.111774      6.278981
  H      -6.449586      0.534502      7.944972
  H      -8.431804      1.662283      6.230270
  H     -11.168450      3.189814      4.837394
  N      -3.215305      2.156567      4.000825
  H      -3.841058      2.764013      3.455916
94
Coordinates from ORCA-job orca E -6660.378866983133
  N      -2.471290     -0.094932      5.310486
  Mo     -3.293495      1.718766      5.769799
  N      -4.572055      1.069534      7.177975
  C      -3.911412      0.804587      8.457374
  C      -2.479741      0.328659      8.270576
  N      -1.717561      1.229172      7.343785
  C      -0.610468      0.499587      6.673555
  C      -1.247317     -0.619783      5.873744
  C      -1.249092      2.456232      8.058570
  C      -1.408550      3.645662      7.137802
  N      -2.681259      3.461038      6.461885
  H      -0.561068     -0.952975      5.071986
  H      -1.420449     -1.515291      6.506207
  H      -0.102039      1.215010      6.012426
  H       0.110986      0.127152      7.418519
  H      -1.413697      4.579359      7.724178
  H      -0.575697      3.723713      6.412588
  H      -1.902903      2.594231      8.928665
  H      -0.217425      2.307453      8.410867
  H      -4.458371      0.020968      9.012883
  H      -3.938801      1.715332      9.081487
  H      -2.483190     -0.675688      7.839475
  H      -1.960787      0.287711      9.241299
  C      -2.108329      0.537593     -2.523116
  C      -3.148490      1.187713     -1.651140
  O      -3.846240      2.102944     -2.071848
  C      -3.380213      0.685883     -0.243450
  C      -4.648130      0.915831      0.288626
  C      -4.996721      0.493173      1.574117
  O      -6.237868      0.745009      2.026519
  C      -4.017129     -0.163706      2.378505
  C      -4.357075     -0.528516      3.745481
  O      -5.512770     -0.361794      4.200283
  C      -3.307314     -1.110303      4.693171
  C      -2.729893     -0.375750      1.840952
  C      -2.406041      0.027068      0.552629
  O      -1.150679     -0.156576      0.038001
  C      -9.070348      9.186644      4.202390
  C      -8.981846      7.757818      3.759133
  O      -9.858894      7.276462      3.018895
  C      -7.852977      6.905645      4.201866
  C      -6.778131      7.430326      4.934949
  C      -5.715756      6.631611      5.348114
  O      -4.653377      7.141043      6.033740
  C      -5.742605      5.238755      5.060431
  C      -4.733347      4.294727      5.521791
  O      -5.004787      3.060560      5.478103
  C      -3.365624      4.652920      6.014041
  C      -6.816342      4.711766      4.320258
  C      -7.858526      5.518505      3.869695
  O      -8.848546      4.964917      3.151499
  C     -12.263197      4.996435      5.356577
  C     -11.012139      5.594943      5.954456
  O     -10.908440      6.814450      6.056925
  C      -9.889488      4.716006      6.430768
  C      -8.960356      5.339740      7.270303
  C      -7.845377      4.673395      7.772770
  O      -6.988895      5.348288      8.564024
  C      -7.625447      3.313415      7.395019
  C      -6.383188      2.660670      7.811030
  O      -5.586823      3.250908      8.572964
  C      -6.000684      1.277171      7.275096
  C      -8.561550      2.687630      6.555482
  C      -9.685782      3.353830      6.075889
  O     -10.488590      2.617856      5.253804
  H      -1.116740      0.941124     -2.268242
  H      -2.331451      0.773194     -3.569922
  H      -2.056791     -0.547083     -2.363830
  H      -5.386515      1.436841     -0.321386
  H      -6.262267      0.348503      2.955384
  H      -3.864442     -1.690199      5.454844
  H      -2.678156     -1.826090      4.131604
  H      -1.959349     -0.841917      2.456429
  H      -0.609475     -0.620482      0.702215
  H      -9.099268      9.241786      5.300540
  H      -8.192143      9.756674      3.863023
  H      -9.979537      9.635844      3.791052
  H      -6.764750      8.492892      5.184583
  H      -4.815204      8.084506      6.220653
  H      -2.830795      5.176228      5.190842
  H      -3.447395      5.396932      6.827046
  H      -6.832661      3.649568      4.081941
  H      -9.450638      5.745945      2.903986
  H     -12.084859      4.751288      4.293164
  H     -12.597104      4.093521      5.887867
  H     -13.058544      5.750070      5.377289
  H      -9.118596      6.386626      7.528578
  H      -6.262622      4.677878      8.777738
  H      -6.452524      1.107771      6.291559
  H      -6.449142      0.530426      7.959829
  H      -8.422778      1.657036      6.230626
  H     -11.154692      3.184353      4.826723
  N      -3.239584      2.134905      4.015383
  H      -3.869581      2.746809      3.480484
94
Coordinates from ORCA-job orca E -6660.379242853154
  N      -2.431185     -0.086584      5.331935
  Mo     -3.289275      1.705348      5.795915
  N      -4.569128      1.063936      7.199952
  C      -3.925027      0.789409      8.485380
  C      -2.491604      0.311556      8.313815
  N      -1.722410      1.214903      7.402266
  C      -0.598452      0.498882      6.752500
  C      -1.212345     -0.607208      5.919363
  C      -1.275747      2.445546      8.120754
  C      -1.414763      3.628411      7.189283
  N      -2.671124      3.444666      6.484150
  H      -0.510066     -0.917322      5.123569
  H      -1.391237     -1.515161      6.531817
  H      -0.076308      1.224809      6.113937
  H       0.101228      0.115918      7.512427
  H      -1.430323      4.563797      7.772589
  H      -0.566698      3.699960      6.481178
  H      -1.953353      2.589684      8.971870
  H      -0.253845      2.305441      8.503687
  H      -4.484458      0.006990      9.029828
  H      -3.958799      1.696579      9.114973
  H      -2.488602     -0.690552      7.876384
  H      -1.979381      0.265424      9.288472
  C      -2.232603      0.642901     -2.558929
  C      -3.312580      1.207562     -1.675414
  O      -4.081450      2.067655     -2.088432
  C      -3.479549      0.701368     -0.260466
  C      -4.743781      0.866715      0.303241
  C      -5.038855      0.433242      1.598794
  O      -6.281849      0.624417      2.075499
  C      -4.010169     -0.169278      2.384616
  C      -4.305663     -0.555813      3.757770
  O      -5.459683     -0.443854      4.233305
  C      -3.219027     -1.118849      4.668778
  C      -2.727872     -0.314187      1.813330
  C      -2.454858      0.100243      0.516692
  O      -1.200634     -0.019929     -0.018563
  C      -9.031142      9.174321      4.127028
  C      -8.939888      7.740437      3.705374
  O      -9.819973      7.246399      2.975447
  C      -7.817792      6.892024      4.168821
  C      -6.749824      7.419777      4.909031
  C      -5.693117      6.620607      5.338517
  O      -4.633523      7.129911      6.027971
  C      -5.723045      5.224823      5.063122
  C      -4.719563      4.282343      5.541642
  O      -4.994202      3.050138      5.507824
  C      -3.353074      4.640375      6.036766
  C      -6.790545      4.695125      4.317369
  C      -7.824934      5.502308      3.848831
  O      -8.808036      4.943693      3.128080
  C     -12.221937      5.011963      5.291550
  C     -10.982551      5.606665      5.917553
  O     -10.876342      6.824827      6.023780
  C      -9.872537      4.719830      6.409229
  C      -8.946539      5.342347      7.252733
  C      -7.838639      4.674226      7.767159
  O      -6.987043      5.349575      8.562340
  C      -7.620839      3.312726      7.396998
  C      -6.382432      2.658526      7.820373
  O      -5.586811      3.248052      8.584857
  C      -6.000240      1.272688      7.287875
  C      -8.555532      2.684357      6.555735
  C      -9.674375      3.353365      6.065586
  O     -10.473082      2.616067      5.242543
  H      -1.269215      1.108048     -2.302320
  H      -2.477377      0.876143     -3.601425
  H      -2.107282     -0.437879     -2.415959
  H      -5.521321      1.346014     -0.291861
  H      -6.262055      0.229567      3.008366
  H      -3.734425     -1.753164      5.416113
  H      -2.550709     -1.781266      4.088094
  H      -1.915850     -0.734296      2.409274
  H      -0.621845     -0.447266      0.638148
  H      -9.101630      9.238629      5.223278
  H      -8.137514      9.734766      3.814393
  H      -9.921551      9.625838      3.678749
  H      -6.736270      8.483739      5.153069
  H      -4.791721      8.075158      6.209208
  H      -2.816674      5.165593      5.216685
  H      -3.438461      5.381705      6.851394
  H      -6.811789      3.630547      4.092288
  H      -9.411894      5.721428      2.873900
  H     -12.014845      4.756982      4.235564
  H     -12.576389      4.115680      5.820657
  H     -13.011969      5.771444      5.285658
  H      -9.099171      6.392401      7.501287
  H      -6.265349      4.677714      8.788661
  H      -6.444325      1.111649      6.299676
  H      -6.453005      0.526448      7.968785
  H      -8.415708      1.652600      6.236294
  H     -11.140978      3.181907      4.817030
  N      -3.267270      2.118899      4.041012
  H      -3.905614      2.732304      3.518451
94
Coordinates from ORCA-job orca E -6660.379796086178
  N      -2.387996     -0.091649      5.354445
  Mo     -3.284212      1.682807      5.812752
  N      -4.566938      1.052231      7.220691
  C      -3.939612      0.774350      8.513386
  C      -2.506430      0.299073      8.356441
  N      -1.731917      1.203849      7.451443
  C      -0.593628      0.491895      6.825248
  C      -1.189311     -0.615529      5.982638
  C      -1.305426      2.443383      8.166308
  C      -1.416566      3.612447      7.212331
  N      -2.655899      3.427345      6.476209
  H      -0.468595     -0.933938      5.207183
  H      -1.391750     -1.519049      6.594552
  H      -0.062548      1.218186      6.194214
  H       0.093258      0.111643      7.598213
  H      -1.441672      4.555685      7.782611
  H      -0.551402      3.669738      6.524441
  H      -2.006405      2.600585      8.996034
  H      -0.294514      2.310512      8.580670
  H      -4.506011     -0.008878      9.049765
  H      -3.982109      1.679925      9.144506
  H      -2.499291     -0.702618      7.917315
  H      -2.000875      0.250855      9.334751
  C      -2.361834      0.775308     -2.570162
  C      -3.448294      1.278787     -1.657771
  O      -4.268291      2.102309     -2.046786
  C      -3.563230      0.747518     -0.247346
  C      -4.823098      0.844091      0.341947
  C      -5.072406      0.381539      1.637140
  O      -6.313228      0.508342      2.139692
  C      -4.002373     -0.181739      2.396121
  C      -4.254700     -0.599311      3.767887
  O      -5.403376     -0.541952      4.265180
  C      -3.130757     -1.133376      4.648823
  C      -2.726251     -0.257324      1.798809
  C      -2.496757      0.186580      0.503782
  O      -1.247803      0.132752     -0.054120
  C      -8.988114      9.160356      4.049305
  C      -8.907390      7.719054      3.651483
  O      -9.786599      7.222340      2.921235
  C      -7.790595      6.871820      4.126769
  C      -6.725040      7.401835      4.868690
  C      -5.673849      6.602866      5.311345
  O      -4.617959      7.113725      6.005250
  C      -5.705754      5.204745      5.047704
  C      -4.707407      4.263264      5.541016
  O      -4.988312      3.032487      5.524563
  C      -3.338578      4.622673      6.029029
  C      -6.770706      4.672240      4.300314
  C      -7.800454      5.478894      3.819332
  O      -8.781325      4.915839      3.100091
  C     -12.189766      5.029915      5.248368
  C     -10.951195      5.618526      5.882677
  O     -10.839460      6.835801      5.988950
  C      -9.852602      4.724817      6.388508
  C      -8.927872      5.345665      7.235055
  C      -7.827484      4.674034      7.760298
  O      -6.977893      5.348121      8.558883
  C      -7.613873      3.309926      7.397299
  C      -6.379265      2.653629      7.826582
  O      -5.587411      3.239912      8.597722
  C      -5.998525      1.264563      7.298447
  C      -8.548229      2.681413      6.555124
  C      -9.660840      3.354160      6.055055
  O     -10.458471      2.615702      5.232895
  H      -1.415987      1.282271     -2.327205
  H      -2.638927      1.009041     -3.604476
  H      -2.182899     -0.300186     -2.443834
  H      -5.633285      1.293399     -0.232908
  H      -6.254800      0.104737      3.068265
  H      -3.609252     -1.814569      5.379839
  H      -2.431218     -1.745315      4.050463
  H      -1.883022     -0.644604      2.374174
  H      -0.636224     -0.272021      0.586884
  H      -9.074437      9.240344      5.143774
  H      -8.084660      9.707948      3.742323
  H      -9.867683      9.614143      3.581972
  H      -6.710034      8.467422      5.105952
  H      -4.774321      8.060582      6.179780
  H      -2.805331      5.148562      5.207655
  H      -3.423494      5.364876      6.843158
  H      -6.795044      3.605465      4.085220
  H      -9.383249      5.692487      2.837009
  H     -11.972822      4.762552      4.197314
  H     -12.558532      4.141808      5.781905
  H     -12.972432      5.796711      5.226116
  H      -9.075151      6.398311      7.476561
  H      -6.264202      4.672617      8.798237
  H      -6.438092      1.105422      6.307871
  H      -6.455793      0.519712      7.978007
  H      -8.411500      1.646921      6.243114
  H     -11.125350      3.180672      4.804632
  N      -3.282465      2.064416      4.050491
  H      -3.923818      2.677034      3.531250
94
Coordinates from ORCA-job orca E -6660.380549814695
  N      -2.333670     -0.079782      5.373392
  Mo     -3.282414      1.671870      5.824457
  N      -4.572971      1.034562      7.227312
  C      -3.965474      0.736124      8.525260
  C      -2.528163      0.278981      8.384461
  N      -1.750417      1.206801      7.497458
  C      -0.588340      0.515191      6.891248
  C      -1.145555     -0.592622      6.024041
  C      -1.358374      2.453369      8.223424
  C      -1.436301      3.614204      7.252912
  N      -2.653249      3.424167      6.478536
  H      -0.401459     -0.894199      5.262750
  H      -1.355636     -1.503964      6.621243
  H      -0.048672      1.254285      6.281994
  H       0.088376      0.134624      7.673858
  H      -1.479798      4.562141      7.815059
  H      -0.551083      3.668622      6.592648
  H      -2.087289      2.609987      9.028443
  H      -0.360074      2.330403      8.672565
  H      -4.531173     -0.063612      9.038730
  H      -4.027451      1.630457      9.169052
  H      -2.505962     -0.717565      7.933015
  H      -2.039356      0.220436      9.370704
  C      -2.476638      0.847550     -2.596756
  C      -3.553873      1.310070     -1.652277
  O      -4.414435      2.104237     -2.016114
  C      -3.621810      0.757240     -0.247238
  C      -4.870797      0.810565      0.371898
  C      -5.077641      0.325436      1.665936
  O      -6.306039      0.411558      2.204670
  C      -3.974055     -0.218276      2.389134
  C      -4.177652     -0.652857      3.759281
  O      -5.315627     -0.641048      4.283717
  C      -3.013770     -1.134168      4.620817
  C      -2.711526     -0.253779      1.763820
  C      -2.522324      0.211631      0.471101
  O      -1.288706      0.191974     -0.123093
  C      -8.952517      9.167174      3.997619
  C      -8.884210      7.720807      3.608747
  O      -9.762274      7.227965      2.873796
  C      -7.776217      6.870878      4.094502
  C      -6.713781      7.398594      4.842840
  C      -5.671124      6.599233      5.298934
  O      -4.624093      7.112439      6.004746
  C      -5.700720      5.200219      5.040231
  C      -4.707482      4.256478      5.545084
  O      -4.992783      3.025750      5.537865
  C      -3.337444      4.616978      6.031599
  C      -6.762513      4.668152      4.285767
  C      -7.788648      5.475107      3.795287
  O      -8.770213      4.912361      3.075302
  C     -12.168616      5.066304      5.228687
  C     -10.922199      5.640401      5.863018
  O     -10.802352      6.856356      5.975441
  C      -9.833120      4.737303      6.376543
  C      -8.907738      5.350472      7.229733
  C      -7.816984      4.669476      7.763169
  O      -6.967974      5.335549      8.570504
  C      -7.610672      3.302287      7.400343
  C      -6.382993      2.636884      7.834316
  O      -5.595988      3.211337      8.617970
  C      -6.002350      1.251388      7.292159
  C      -8.544813      2.682644      6.552525
  C      -9.648540      3.364131      6.044514
  O     -10.446744      2.629834      5.219373
  H      -1.536087      1.369664     -2.361741
  H      -2.778774      1.093785     -3.621103
  H      -2.271673     -0.226821     -2.493381
  H      -5.706128      1.244855     -0.179184
  H      -6.213591     -0.000650      3.125481
  H      -3.457946     -1.858351      5.333696
  H      -2.274387     -1.689751      4.018341
  H      -1.847377     -0.630969      2.315982
  H      -0.648284     -0.207379      0.492996
  H      -9.044726      9.252426      5.091854
  H      -8.042993      9.708181      3.696626
  H      -9.826515      9.625536      3.523383
  H      -6.696930      8.465130      5.075959
  H      -4.780847      8.060512      6.172433
  H      -2.804801      5.147257      5.212125
  H      -3.424418      5.358585      6.847025
  H      -6.786497      3.599970      4.072021
  H      -9.365653      5.692235      2.805102
  H     -11.955292      4.786869      4.180068
  H     -12.551206      4.186829      5.768619
  H     -12.940786      5.843312      5.197180
  H      -9.049806      6.403922      7.473227
  H      -6.268625      4.652067      8.823892
  H      -6.437876      1.102594      6.297515
  H      -6.465800      0.496080      7.958377
  H      -8.417023      1.644439      6.246535
  H     -11.112475      3.194262      4.788844
  N      -3.295823      2.021473      4.055597
  H      -3.944402      2.628272      3.539335
94
Coordinates from ORCA-job orca E -6660.381347348951
  N      -2.291565     -0.070421      5.391393
  Mo     -3.281144      1.658609      5.840108
  N      -4.575221      1.028176      7.241408
  C      -3.987204      0.719033      8.545899
  C      -2.548186      0.268130      8.421208
  N      -1.766457      1.202556      7.546025
  C      -0.589378      0.521170      6.961335
  C      -1.121601     -0.584067      6.075095
  C      -1.399222      2.455141      8.271750
  C      -1.446243      3.605747      7.285892
  N      -2.641384      3.414326      6.476294
  H      -0.357589     -0.879696      5.331697
  H      -1.347525     -1.499680      6.659477
  H      -0.040651      1.265551      6.366846
  H       0.073961      0.139379      7.754939
  H      -1.503325      4.559148      7.837290
  H      -0.542428      3.651682      6.651354
  H      -2.152357      2.619301      9.052617
  H      -0.414695      2.338977      8.752775
  H      -4.559163     -0.086113      9.043522
  H      -4.061904      1.607929      9.195445
  H      -2.517397     -0.726339      7.965361
  H      -2.070660      0.205385      9.412808
  C      -2.583047      0.908688     -2.627349
  C      -3.663213      1.321030     -1.663337
  O      -4.562202      2.079992     -2.009255
  C      -3.682988      0.762114     -0.259337
  C      -4.921297      0.764790      0.383369
  C      -5.085253      0.268244      1.679007
  O      -6.305562      0.304221      2.240965
  C      -3.947814     -0.233947      2.379804
  C      -4.110008     -0.681032      3.751550
  O      -5.238256     -0.716791      4.295342
  C      -2.917433     -1.126839      4.592481
  C      -2.696896     -0.218682      1.730786
  C      -2.549793      0.257038      0.436479
  O      -1.328391      0.286586     -0.181702
  C      -8.922843      9.166114      3.963885
  C      -8.858656      7.716761      3.584972
  O      -9.737567      7.222212      2.852005
  C      -7.753903      6.867148      4.076964
  C      -6.691955      7.395237      4.826266
  C      -5.653577      6.595199      5.289818
  O      -4.608300      7.108024      5.998966
  C      -5.685862      5.195280      5.037546
  C      -4.697390      4.250646      5.550935
  O      -4.989944      3.021856      5.556810
  C      -3.324497      4.608483      6.031569
  C      -6.746715      4.662584      4.282463
  C      -7.769420      5.469856      3.785069
  O      -8.751266      4.906658      3.065768
  C     -12.145980      5.082882      5.194510
  C     -10.902854      5.652200      5.839481
  O     -10.781353      6.867580      5.957267
  C      -9.820959      4.744960      6.361341
  C      -8.896509      5.355761      7.217387
  C      -7.811499      4.670994      7.757417
  O      -6.962584      5.334665      8.567038
  C      -7.609668      3.302067      7.398312
  C      -6.386006      2.633320      7.837753
  O      -5.603321      3.203658      8.628283
  C      -6.005255      1.247790      7.294000
  C      -8.543307      2.684737      6.548675
  C      -9.641772      3.369870      6.034331
  O     -10.440713      2.636562      5.209128
  H      -1.659274      1.463311     -2.400410
  H      -2.909049      1.151839     -3.645014
  H      -2.336143     -0.158018     -2.536521
  H      -5.782764      1.167564     -0.151161
  H      -6.179902     -0.108299      3.157263
  H      -3.323131     -1.895891      5.280933
  H      -2.148963     -1.624121      3.976109
  H      -1.808687     -0.563156      2.265454
  H      -0.660207     -0.087347      0.420687
  H      -9.026043      9.257157      5.056706
  H      -8.008012      9.701687      3.669897
  H      -9.790234      9.625760      3.478864
  H      -6.672852      8.462685      5.054795
  H      -4.762355      8.057364      6.161465
  H      -2.792247      5.140287      5.213324
  H      -3.410185      5.348729      6.848634
  H      -6.773301      3.593437      4.074006
  H      -9.344343      5.687658      2.792180
  H     -11.923594      4.798187      4.149256
  H     -12.538571      4.207470      5.734066
  H     -12.913913      5.863487      5.152432
  H      -9.034913      6.410386      7.457781
  H      -6.269779      4.647724      8.827515
  H      -6.434247      1.104111      6.295867
  H      -6.474678      0.490633      7.953661
  H      -8.419624      1.644591      6.247566
  H     -11.106667      3.200889      4.778918
  N      -3.322307      1.980372      4.066603
  H      -3.978087      2.584518      3.556697
94
Coordinates from ORCA-job orca E -6660.382446227450
  N      -2.263190     -0.063283      5.417574
  Mo     -3.285186      1.644346      5.859673
  N      -4.575019      1.028597      7.253992
  C      -4.005725      0.714243      8.566871
  C      -2.557985      0.271073      8.461518
  N      -1.776494      1.203310      7.593049
  C      -0.589886      0.536222      7.020655
  C      -1.094365     -0.564327      6.110521
  C      -1.425826      2.457712      8.309170
  C      -1.454100      3.600965      7.319857
  N      -2.630138      3.404046      6.484439
  H      -0.313495     -0.831852      5.375244
  H      -1.311542     -1.494847      6.670427
  H      -0.035402      1.287529      6.442122
  H       0.068071      0.152544      7.818050
  H      -1.526532      4.557700      7.861602
  H      -0.535649      3.647141      6.706506
  H      -2.191140      2.625254      9.077504
  H      -0.448434      2.345681      8.805114
  H      -4.582329     -0.097557      9.044660
  H      -4.098753      1.600293      9.218063
  H      -2.513760     -0.723675      8.009888
  H      -2.097330      0.213541      9.460970
  C      -2.676632      0.892927     -2.675957
  C      -3.731903      1.308451     -1.687956
  O      -4.628659      2.080655     -2.007187
  C      -3.720170      0.750152     -0.282378
  C      -4.940282      0.764670      0.392357
  C      -5.074693      0.272825      1.692679
  O      -6.281917      0.314021      2.282758
  C      -3.918903     -0.227810      2.367351
  C      -4.050483     -0.668402      3.752841
  O      -5.166263     -0.725402      4.319403
  C      -2.847726     -1.112352      4.584004
  C      -2.683639     -0.226144      1.684314
  C      -2.571996      0.238980      0.381222
  O      -1.373331      0.260128     -0.277529
  C      -8.921730      9.178438      4.005843
  C      -8.838433      7.734492      3.612509
  O      -9.717719      7.234190      2.887445
  C      -7.729662      6.886045      4.102975
  C      -6.663043      7.415443      4.847518
  C      -5.623722      6.613941      5.307533
  O      -4.570966      7.123186      6.010286
  C      -5.664241      5.215200      5.057408
  C      -4.680159      4.267330      5.566191
  O      -4.981815      3.043284      5.579800
  C      -3.303449      4.607298      6.043151
  C      -6.727992      4.683099      4.309178
  C      -7.748722      5.490063      3.812683
  O      -8.735241      4.932122      3.092210
  C     -12.132503      5.045479      5.130459
  C     -10.903995      5.626678      5.787255
  O     -10.788143      6.845165      5.897066
  C      -9.817867      4.732986      6.319859
  C      -8.900412      5.352845      7.174681
  C      -7.815720      4.672742      7.722127
  O      -6.968207      5.342689      8.527772
  C      -7.612714      3.302277      7.372869
  C      -6.390166      2.637173      7.825919
  O      -5.615647      3.212895      8.618118
  C      -6.008197      1.251614      7.289710
  C      -8.540378      2.680510      6.523228
  C      -9.636365      3.359972      6.000231
  O     -10.435194      2.624492      5.174396
  H      -1.740461      1.429217     -2.462064
  H      -3.018726      1.146704     -3.685192
  H      -2.445024     -0.176912     -2.594953
  H      -5.812835      1.170179     -0.119776
  H      -6.142184     -0.102757      3.190192
  H      -3.234465     -1.915112      5.240339
  H      -2.069535     -1.568938      3.946873
  H      -1.786340     -0.575166      2.193976
  H      -0.690014     -0.113112      0.307903
  H      -9.015886      9.260715      5.098428
  H      -8.016042      9.725780      3.706833
  H      -9.798371      9.630320      3.531940
  H      -6.639699      8.483658      5.069567
  H      -4.718911      8.074075      6.166431
  H      -2.763059      5.133243      5.228081
  H      -3.379182      5.344766      6.863128
  H      -6.756619      3.615331      4.101709
  H      -9.323009      5.718268      2.818941
  H     -11.897206      4.757942      4.089328
  H     -12.524959      4.171221      5.669993
  H     -12.906022      5.819436      5.077165
  H      -9.043905      6.407115      7.408764
  H      -6.273401      4.657676      8.787385
  H      -6.426951      1.106094      6.288506
  H      -6.489269      0.497505      7.941044
  H      -8.417398      1.638801      6.229156
  H     -11.095892      3.189615      4.737373
  N      -3.396197      1.928657      4.087261
  H      -4.076467      2.512125      3.584733
94
Coordinates from ORCA-job orca E -6660.383808068841
  N      -2.218284     -0.020093      5.429488
  Mo     -3.285902      1.655457      5.876351
  N      -4.579815      1.020147      7.257540
  C      -4.032546      0.677822      8.572713
  C      -2.579903      0.254806      8.485307
  N      -1.797968      1.210986      7.643966
  C      -0.590442      0.571438      7.087557
  C      -1.056558     -0.515168      6.143147
  C      -1.479959      2.465394      8.375341
  C      -1.485467      3.609273      7.384438
  N      -2.633450      3.412268      6.507981
  H      -0.255660     -0.753923      5.419402
  H      -1.273490     -1.460368      6.678836
  H      -0.030569      1.341389      6.538310
  H       0.053140      0.177779      7.892053
  H      -1.579650      4.564469      7.925912
  H      -0.549114      3.661410      6.799898
  H      -2.268388      2.627810      9.121410
  H      -0.516752      2.362278      8.901537
  H      -4.610865     -0.151013      9.019378
  H      -4.147850      1.546396      9.243132
  H      -2.515281     -0.732494      8.017330
  H      -2.133647      0.185598      9.491156
  C      -2.788743      0.866788     -2.745571
  C      -3.845310      1.230484     -1.738147
  O      -4.794770      1.941718     -2.047935
  C      -3.775588      0.686165     -0.328843
  C      -4.982448      0.641956      0.368661
  C      -5.067208      0.158932      1.676766
  O      -6.264440      0.139811      2.287835
  C      -3.875521     -0.268584      2.336929
  C      -3.962831     -0.697832      3.726987
  O      -5.069029     -0.818588      4.302414
  C      -2.728072     -1.070966      4.543061
  C      -2.655926     -0.209687      1.631082
  C      -2.590477      0.243339      0.321101
  O      -1.403125      0.316637     -0.354849
  C      -8.889303      9.210267      4.004450
  C      -8.807617      7.768825      3.600878
  O      -9.679103      7.278834      2.857457
  C      -7.710832      6.913132      4.102651
  C      -6.655090      7.435069      4.866670
  C      -5.624308      6.628990      5.337270
  O      -4.582902      7.131091      6.060850
  C      -5.661477      5.231548      5.078101
  C      -4.681190      4.281081      5.593632
  O      -4.983063      3.057586      5.606162
  C      -3.306146      4.620572      6.076801
  C      -6.716011      4.705354      4.312225
  C      -7.728493      5.517622      3.804817
  O      -8.702899      4.962556      3.067537
  C     -12.109850      5.088555      5.100090
  C     -10.885653      5.650223      5.783609
  O     -10.764522      6.865448      5.911955
  C      -9.808830      4.741996      6.313594
  C      -8.897974      5.348100      7.186053
  C      -7.820798      4.659478      7.737182
  O      -6.981001      5.319544      8.559262
  C      -7.616761      3.291978      7.375023
  C      -6.400585      2.618478      7.832013
  O      -5.632257      3.180770      8.640494
  C      -6.013575      1.240106      7.278273
  C      -8.536421      2.681972      6.506918
  C      -9.624992      3.370861      5.978611
  O     -10.410232      2.645332      5.133050
  H      -1.877429      1.451575     -2.550923
  H      -3.163427      1.098404     -3.748713
  H      -2.499897     -0.189979     -2.667003
  H      -5.884313      0.994373     -0.132727
  H      -6.084630     -0.261420      3.198036
  H      -3.057196     -1.919861      5.173404
  H      -1.910134     -1.449575      3.906300
  H      -1.730753     -0.505476      2.128039
  H      -0.691900     -0.011624      0.224374
  H      -9.000794      9.281527      5.097093
  H      -7.977183      9.757939      3.725908
  H      -9.756882      9.670153      3.520906
  H      -6.632739      8.502059      5.095844
  H      -4.730282      8.081610      6.221176
  H      -2.763968      5.157215      5.270102
  H      -3.387067      5.348059      6.905195
  H      -6.743760      3.638221      4.097912
  H      -9.287295      5.749247      2.787846
  H     -11.861210      4.811970      4.058855
  H     -12.519238      4.211199      5.622887
  H     -12.875634      5.870216      5.044692
  H      -9.041002      6.400329      7.431611
  H      -6.291491      4.631085      8.823774
  H      -6.420404      1.114148      6.269173
  H      -6.501034      0.472951      7.910521
  H      -8.411299      1.643197      6.202482
  H     -11.065761      3.214845      4.694130
  N      -3.414545      1.927496      4.104329
  H      -4.096180      2.508365      3.602349
94
Coordinates from ORCA-job orca E -6660.384847696814
  N      -2.186396      0.014676      5.431681
  Mo     -3.287127      1.663723      5.891211
  N      -4.579887      1.018714      7.268285
  C      -4.049137      0.670620      8.588501
  C      -2.595091      0.253393      8.513169
  N      -1.812578      1.214935      7.683180
  C      -0.596755      0.586835      7.135085
  C      -1.047334     -0.493202      6.177004
  C      -1.508975      2.470742      8.415981
  C      -1.495615      3.610493      7.419537
  N      -2.627668      3.416865      6.518749
  H      -0.231323     -0.738397      5.472722
  H      -1.285578     -1.438474      6.703523
  H      -0.036219      1.363293      6.595175
  H       0.042367      0.190938      7.942262
  H      -1.596145      4.568855      7.953761
  H      -0.548731      3.655649      6.851799
  H      -2.311151      2.638141      9.146549
  H      -0.556022      2.370355      8.961733
  H      -4.631161     -0.162727      9.021969
  H      -4.176328      1.534196      9.263010
  H      -2.524181     -0.731215      8.039423
  H      -2.155753      0.178992      9.522128
  C      -2.868929      0.830670     -2.799867
  C      -3.933779      1.151604     -1.786405
  O      -4.922654      1.807148     -2.095570
  C      -3.822791      0.629543     -0.371238
  C      -5.020646      0.519161      0.333944
  C      -5.067685      0.048990      1.649114
  O      -6.258456     -0.034897      2.267346
  C      -3.848231     -0.295638      2.306975
  C      -3.901980     -0.714374      3.701952
  O      -4.996796     -0.895490      4.283475
  C      -2.644886     -1.029741      4.507611
  C      -2.638771     -0.169591      1.592818
  C      -2.609030      0.270347      0.277148
  O      -1.431214      0.410250     -0.405235
  C      -8.862679      9.241965      4.021763
  C      -8.778914      7.803475      3.608738
  O      -9.643349      7.320018      2.852419
  C      -7.689841      6.941874      4.117677
  C      -6.641237      7.457897      4.895000
  C      -5.616112      6.647025      5.370547
  O      -4.580168      7.141540      6.106838
  C      -5.654301      5.250991      5.104173
  C      -4.678218      4.297534      5.623361
  O      -4.984271      3.075627      5.641045
  C      -3.300139      4.631891      6.102431
  C      -6.702579      4.730352      4.326307
  C      -7.707647      5.548022      3.812066
  O      -8.674411      4.998199      3.061387
  C     -12.091021      5.103186      5.061122
  C     -10.874025      5.655168      5.765277
  O     -10.750593      6.869010      5.901999
  C      -9.803768      4.740796      6.298830
  C      -8.904528      5.339468      7.188340
  C      -7.832879      4.647442      7.746084
  O      -7.005210      5.301855      8.584853
  C      -7.621768      3.283898      7.373343
  C      -6.409837      2.607479      7.838241
  O      -5.649514      3.163964      8.658636
  C      -6.015243      1.234987      7.276314
  C      -8.529619      2.680516      6.487784
  C      -9.613132      3.372702      5.952679
  O     -10.384153      2.653122      5.089526
  H      -1.995601      1.478823     -2.633316
  H      -3.271003      1.012448     -3.802793
  H      -2.510651     -0.202929     -2.700073
  H      -5.945655      0.809277     -0.165370
  H      -6.048813     -0.408629      3.184646
  H      -2.923757     -1.913131      5.114100
  H      -1.806965     -1.346214      3.862465
  H      -1.693248     -0.397982      2.088501
  H      -0.698376      0.135569      0.175006
  H      -8.989455      9.304634      5.113652
  H      -7.945308      9.789459      3.760444
  H      -9.722240      9.707856      3.529627
  H      -6.619341      8.523696      5.130138
  H      -4.726304      8.091570      6.271860
  H      -2.759512      5.176423      5.300467
  H      -3.377911      5.349493      6.939496
  H      -6.731123      3.664044      4.106933
  H      -9.253886      5.786958      2.777452
  H     -11.830076      4.833739      4.020980
  H     -12.511314      4.223784      5.571936
  H     -12.852984      5.888435      5.002134
  H      -9.051862      6.389328      7.441916
  H      -6.316004      4.613270      8.850833
  H      -6.412654      1.117415      6.262449
  H      -6.506975      0.461221      7.897319
  H      -8.398466      1.645328      6.173594
  H     -11.034081      3.225635      4.646324
  N      -3.450009      1.925172      4.122524
  H      -4.135872      2.505373      3.626348
94
Coordinates from ORCA-job orca E -6660.386055046652
  N      -2.168324      0.046157      5.433512
  Mo     -3.306522      1.664624      5.898466
  N      -4.591485      1.009792      7.277392
  C      -4.073411      0.650245      8.599911
  C      -2.616811      0.246990      8.534374
  N      -1.840431      1.219752      7.715186
  C      -0.613425      0.610071      7.175616
  C      -1.041410     -0.463332      6.201062
  C      -1.556969      2.479717      8.447550
  C      -1.523952      3.611200      7.440313
  N      -2.637506      3.417528      6.513217
  H      -0.211056     -0.701822      5.511356
  H      -1.288627     -1.413210      6.715420
  H      -0.054630      1.396973      6.648272
  H       0.022289      0.212181      7.984771
  H      -1.632328      4.574471      7.963859
  H      -0.565780      3.648439      6.891524
  H      -2.374419      2.652611      9.160061
  H      -0.615569      2.387323      9.015298
  H      -4.654991     -0.192294      9.016580
  H      -4.215495      1.504697      9.282395
  H      -2.534138     -0.734094      8.053284
  H      -2.182198      0.168737      9.545626
  C      -2.887791      0.790965     -2.858207
  C      -3.966131      1.066606     -1.845257
  O      -4.983081      1.677120     -2.155965
  C      -3.826346      0.565145     -0.425343
  C      -5.016331      0.396948      0.281636
  C      -5.037369     -0.062371      1.601744
  O      -6.222145     -0.205888      2.220525
  C      -3.801602     -0.332177      2.262811
  C      -3.834197     -0.738242      3.660871
  O      -4.919998     -0.974557      4.239731
  C      -2.563847     -0.989285      4.467023
  C      -2.601651     -0.147931      1.546925
  C      -2.595215      0.278644      0.226862
  O      -1.424562      0.473306     -0.455140
  C      -8.843149      9.275207      4.027817
  C      -8.768584      7.836852      3.612323
  O      -9.632891      7.361391      2.849615
  C      -7.686936      6.967745      4.123184
  C      -6.637461      7.477658      4.902454
  C      -5.617628      6.660830      5.379560
  O      -4.580414      7.148266      6.118165
  C      -5.663328      5.264719      5.114621
  C      -4.691288      4.307749      5.637758
  O      -5.004189      3.088387      5.669644
  C      -3.307903      4.637928      6.105731
  C      -6.713072      4.749590      4.334957
  C      -7.711901      5.573732      3.817277
  O      -8.678567      5.027639      3.064672
  C     -12.082251      5.151480      5.081051
  C     -10.860585      5.685379      5.791913
  O     -10.726973      6.896462      5.938027
  C      -9.800459      4.757072      6.322527
  C      -8.900809      5.342970      7.220488
  C      -7.835309      4.640735      7.777074
  O      -7.008138      5.285008      8.624401
  C      -7.629342      3.279196      7.394210
  C      -6.421647      2.593537      7.856799
  O      -5.661220      3.139346      8.684717
  C      -6.027521      1.226489      7.280246
  C      -8.537754      2.686849      6.500727
  C      -9.616316      3.389221      5.967464
  O     -10.386964      2.678778      5.097426
  H      -2.050359      1.487659     -2.702299
  H      -3.301804      0.938757     -3.861952
  H      -2.473714     -0.220863     -2.747698
  H      -5.955922      0.631826     -0.219930
  H      -5.991753     -0.558674      3.143559
  H      -2.795288     -1.901707      5.050204
  H      -1.700302     -1.241073      3.827753
  H      -1.643954     -0.318161      2.045118
  H      -0.678485      0.245429      0.128656
  H      -8.967435      9.337195      5.120584
  H      -7.922976      9.817817      3.765410
  H      -9.700536      9.746992      3.537178
  H      -6.610140      8.543414      5.137840
  H      -4.719996      8.099496      6.282814
  H      -2.770512      5.184628      5.303405
  H      -3.378885      5.351285      6.946880
  H      -6.748637      3.682701      4.117454
  H      -9.253412      5.818094      2.777096
  H     -11.823163      4.888526      4.038699
  H     -12.512780      4.271991      5.583680
  H     -12.836001      5.945193      5.028019
  H      -9.042223      6.392153      7.481242
  H      -6.323425      4.591952      8.890205
  H      -6.421032      1.123009      6.263193
  H      -6.522184      0.445348      7.890332
  H      -8.410655      1.653467      6.178761
  H     -11.032269      3.257506      4.655680
  N      -3.507343      1.902122      4.132666
  H      -4.196003      2.474114      3.632214
94
Coordinates from ORCA-job orca E -6660.387195335445
  N      -2.156554      0.083689      5.429320
  Mo     -3.327446      1.671827      5.904396
  N      -4.603234      1.004679      7.284352
  C      -4.096671      0.633356      8.608617
  C      -2.637316      0.242175      8.551566
  N      -1.867921      1.225281      7.743734
  C      -0.632370      0.634384      7.207492
  C      -1.041653     -0.430158      6.216410
  C      -1.601478      2.487479      8.475894
  C      -1.548970      3.612209      7.460840
  N      -2.647360      3.421746      6.511877
  H      -0.198767     -0.663813      5.540436
  H      -1.298328     -1.384332      6.717951
  H      -0.077354      1.431930      6.691576
  H       0.002925      0.233201      8.015618
  H      -1.660193      4.579998      7.974845
  H      -0.581658      3.639400      6.927798
  H      -2.433141      2.666104      9.170697
  H      -0.671686      2.400747      9.064063
  H      -4.678143     -0.217440      9.008654
  H      -4.252160      1.478714      9.298899
  H      -2.544105     -0.734865      8.062563
  H      -2.207330      0.158940      9.564909
  C      -2.886486      0.705179     -2.930334
  C      -3.979759      0.945656     -1.924104
  O      -5.029093      1.489743     -2.250170
  C      -3.817999      0.480915     -0.493985
  C      -4.999735      0.254290      0.210130
  C      -5.000621     -0.180728      1.539163
  O      -6.178761     -0.385669      2.153172
  C      -3.755327     -0.362370      2.211483
  C      -3.772494     -0.747270      3.615364
  O      -4.847828     -1.036286      4.190334
  C      -2.493741     -0.937909      4.424058
  C      -2.565008     -0.118812      1.498251
  C      -2.576204      0.282431      0.170422
  O      -1.413308      0.534235     -0.506754
  C      -8.827554      9.318885      4.057391
  C      -8.760038      7.882135      3.635805
  O      -9.624227      7.414860      2.867238
  C      -7.684921      7.004875      4.146751
  C      -6.634126      7.507595      4.928161
  C      -5.618540      6.683950      5.403661
  O      -4.578563      7.162915      6.143556
  C      -5.672521      5.288431      5.137075
  C      -4.704353      4.326596      5.660516
  O      -5.024557      3.110216      5.704136
  C      -3.314871      4.649621      6.116765
  C      -6.724409      4.780242      4.355968
  C      -7.717146      5.611760      3.837378
  O      -8.684311      5.071430      3.081890
  C     -12.076481      5.193275      5.098486
  C     -10.853614      5.711187      5.819457
  O     -10.709964      6.920038      5.971625
  C      -9.802405      4.771052      6.347249
  C      -8.904866      5.344618      7.255350
  C      -7.844714      4.633327      7.810609
  O      -7.021025      5.267356      8.669073
  C      -7.640346      3.275362      7.414851
  C      -6.435346      2.582251      7.874284
  O      -5.676670      3.117429      8.711108
  C      -6.040358      1.221730      7.282787
  C      -8.546970      2.693912      6.511644
  C      -9.621670      3.404930      5.980869
  O     -10.389615      2.704071      5.101377
  H      -2.094714      1.458207     -2.799271
  H      -3.309710      0.794646     -3.937239
  H      -2.409479     -0.274834     -2.789079
  H      -5.949161      0.422294     -0.299956
  H      -5.932897     -0.704992      3.086590
  H      -2.677571     -1.876430      4.981966
  H      -1.611301     -1.126085      3.788879
  H      -1.600967     -0.219466      2.004902
  H      -0.659565      0.362636      0.086510
  H      -8.952259      9.377224      5.150724
  H      -7.904025      9.857342      3.797639
  H      -9.681638      9.797456      3.567404
  H      -6.601707      8.572766      5.165997
  H      -4.711616      8.114934      6.309807
  H      -2.780356      5.199570      5.315249
  H      -3.377335      5.356406      6.963861
  H      -6.767209      3.713374      4.138583
  H      -9.254195      5.864410      2.792521
  H     -11.815481      4.936065      4.055116
  H     -12.517986      4.314115      5.592427
  H     -12.822640      5.994474      5.048582
  H      -9.042959      6.392207      7.524807
  H      -6.339140      4.570686      8.933112
  H      -6.429817      1.131998      6.262847
  H      -6.538036      0.433517      7.881676
  H      -8.421268      1.663728      6.178914
  H     -11.030951      3.288959      4.662029
  N      -3.571927      1.892384      4.145446
  H      -4.263868      2.455154      3.640226
94
Coordinates from ORCA-job orca E -6660.388322162844
  N      -2.150210      0.123569      5.418429
  Mo     -3.351351      1.681641      5.901983
  N      -4.617995      1.002092      7.282930
  C      -4.123613      0.613956      8.607643
  C      -2.661310      0.237186      8.559505
  N      -1.899923      1.232761      7.764306
  C      -0.655803      0.661343      7.231117
  C      -1.046014     -0.393741      6.222898
  C      -1.652419      2.496945      8.496971
  C      -1.577282      3.615021      7.474376
  N      -2.659200      3.428944      6.502489
  H      -0.190968     -0.620687      5.560086
  H      -1.310580     -1.352910      6.710620
  H      -0.104670      1.469677      6.727384
  H      -0.020618      0.256222      8.037670
  H      -1.690642      4.587198      7.979097
  H      -0.600293      3.631536      6.958947
  H      -2.499799      2.681004      9.171339
  H      -0.736189      2.416070      9.107661
  H      -4.704025     -0.247101      8.987169
  H      -4.294195      1.447183      9.308393
  H      -2.555832     -0.735074      8.061912
  H      -2.236825      0.148171      9.575125
  C      -2.841568      0.580314     -3.007919
  C      -3.954425      0.795950     -2.017294
  O      -5.023032      1.286434     -2.365158
  C      -3.783391      0.380168     -0.573334
  C      -4.958638      0.109552      0.125857
  C      -4.949801     -0.291494      1.465958
  O      -6.121961     -0.544846      2.073113
  C      -3.704098     -0.389843      2.153727
  C      -3.715142     -0.748087      3.564162
  O      -4.781767     -1.077146      4.134109
  C      -2.433535     -0.882901      4.379553
  C      -2.521762     -0.100255      1.445653
  C      -2.540215      0.265725      0.107827
  O      -1.383476      0.560065     -0.563518
  C      -8.822897      9.366786      4.108450
  C      -8.764442      7.932423      3.677697
  O      -9.631060      7.475218      2.905171
  C      -7.692037      7.047033      4.180274
  C      -6.635909      7.541910      4.958866
  C      -5.621853      6.711461      5.426451
  O      -4.576052      7.181692      6.163458
  C      -5.684744      5.316941      5.156888
  C      -4.719269      4.349228      5.676604
  O      -5.047456      3.136188      5.731493
  C      -3.322910      4.664159      6.119126
  C      -6.742306      4.816384      4.378601
  C      -7.731954      5.655345      3.865181
  O      -8.702926      5.121312      3.110534
  C     -12.084775      5.241497      5.144935
  C     -10.855916      5.743111      5.867772
  O     -10.703399      6.949330      6.029534
  C      -9.811186      4.790876      6.386839
  C      -8.911907      5.350549      7.302037
  C      -7.854856      4.629192      7.850158
  O      -7.030722      5.251414      8.716924
  C      -7.653909      3.275492      7.438525
  C      -6.449896      2.574228      7.888793
  O      -5.690705      3.096889      8.733285
  C      -6.055743      1.221475      7.278144
  C      -8.562513      2.706655      6.528641
  C      -9.635473      3.427229      6.006239
  O     -10.405368      2.737645      5.120078
  H      -2.093991      1.380965     -2.900198
  H      -3.261599      0.610248     -4.019772
  H      -2.312003     -0.366196     -2.828977
  H      -5.910791      0.213508     -0.396318
  H      -5.869172     -0.827335      3.018284
  H      -2.574906     -1.841870      4.914637
  H      -1.536097     -1.013521      3.751373
  H      -1.558248     -0.136652      1.963636
  H      -0.628658      0.443541      0.041745
  H      -8.938425      9.420307      5.203380
  H      -7.898780      9.902215      3.843728
  H      -9.678226      9.851964      3.626997
  H      -6.597844      8.606097      5.200659
  H      -4.702226      8.134252      6.332610
  H      -2.791432      5.216765      5.317874
  H      -3.375974      5.365111      6.971554
  H      -6.792805      3.749786      4.160162
  H      -9.269783      5.916854      2.823618
  H     -11.829352      4.993494      4.097917
  H     -12.532081      4.360643      5.630931
  H     -12.824821      6.049099      5.106134
  H      -9.045555      6.395962      7.582618
  H      -6.350910      4.550573      8.975195
  H      -6.441610      1.148949      6.255396
  H      -6.557100      0.425360      7.863931
  H      -8.439894      1.680142      6.183379
  H     -11.044010      3.329778      4.686553
  N      -3.638192      1.884824      4.151178
  H      -4.332004      2.434287      3.635163
94
Coordinates from ORCA-job orca E -6660.389403537970
  N      -2.157397      0.156611      5.407071
  Mo     -3.382955      1.687197      5.898664
  N      -4.636341      0.998275      7.286551
  C      -4.148882      0.594831      8.609955
  C      -2.683710      0.231767      8.566201
  N      -1.933030      1.237530      7.778955
  C      -0.682593      0.684467      7.244697
  C      -1.057575     -0.361312      6.221683
  C      -1.701824      2.504851      8.508686
  C      -1.605868      3.614047      7.476756
  N      -2.675547      3.432284      6.487564
  H      -0.194185     -0.581177      5.567543
  H      -1.326041     -1.325117      6.697985
  H      -0.136562      1.502826      6.751321
  H      -0.045206      0.275168      8.047678
  H      -1.716238      4.591804      7.970678
  H      -0.621735      3.616237      6.974845
  H      -2.563166      2.695867      9.163443
  H      -0.798490      2.430948      9.139869
  H      -4.726668     -0.275730      8.971830
  H      -4.331831      1.416293      9.320942
  H      -2.567919     -0.736416      8.061591
  H      -2.260663      0.139129      9.582541
  C      -2.769011      0.459724     -3.081826
  C      -3.901784      0.656193     -2.109719
  O      -4.986972      1.087287     -2.483750
  C      -3.731703      0.286636     -0.653229
  C      -4.902361     -0.023895      0.036665
  C      -4.893212     -0.390868      1.386961
  O      -6.060685     -0.686950      1.983265
  C      -3.654880     -0.411875      2.093597
  C      -3.668712     -0.744526      3.509780
  O      -4.729008     -1.107974      4.071137
  C      -2.390119     -0.830844      4.335649
  C      -2.478608     -0.080106      1.394839
  C      -2.495157      0.251486      0.047979
  O      -1.342503      0.584871     -0.612840
  C      -8.819434      9.412152      4.148438
  C      -8.772872      7.978624      3.713997
  O      -9.644901      7.529316      2.942347
  C      -7.704109      7.085224      4.210218
  C      -6.639317      7.573637      4.980358
  C      -5.626939      6.736394      5.440438
  O      -4.571313      7.199442      6.167589
  C      -5.702854      5.341742      5.174898
  C      -4.739830      4.368487      5.691126
  O      -5.077373      3.159726      5.762714
  C      -3.334348      4.674487      6.112988
  C      -6.769691      4.847569      4.405423
  C      -7.755791      5.693765      3.896209
  O      -8.733914      5.164786      3.147710
  C     -12.093752      5.290518      5.205552
  C     -10.857110      5.776733      5.926136
  O     -10.691679      6.980720      6.089503
  C      -9.819825      4.812562      6.437798
  C      -8.915760      5.359909      7.355880
  C      -7.861835      4.628602      7.896813
  O      -7.034529      5.240248      8.768136
  C      -7.667361      3.277895      7.473074
  C      -6.464063      2.568135      7.912486
  O      -5.700147      3.080020      8.759556
  C      -6.074365      1.222019      7.283932
  C      -8.581300      2.719986      6.561086
  C      -9.652748      3.449883      6.047678
  O     -10.428228      2.769784      5.159554
  H      -2.065205      1.302144     -2.999994
  H      -3.180029      0.429030     -4.097440
  H      -2.193203     -0.450696     -2.862293
  H      -5.851178      0.020254     -0.499980
  H      -5.807939     -0.932075      2.940795
  H      -2.493589     -1.807074      4.847667
  H      -1.479654     -0.907521      3.717821
  H      -1.521317     -0.056591      1.926617
  H      -0.592798      0.520174      0.006425
  H      -8.923376      9.465149      5.244823
  H      -7.894658      9.942160      3.874580
  H      -9.676181      9.903286      3.675499
  H      -6.592487      8.637828      5.220843
  H      -4.687985      8.153537      6.335362
  H      -2.808363      5.224675      5.306889
  H      -3.372937      5.373889      6.967220
  H      -6.831033      3.780394      4.191479
  H      -9.296494      5.962734      2.860807
  H     -11.845547      5.045368      4.156088
  H     -12.548351      4.411785      5.688806
  H     -12.825577      6.106012      5.174219
  H      -9.042247      6.404270      7.644051
  H      -6.357141      4.535136      9.020987
  H      -6.460515      1.165951      6.260262
  H      -6.578454      0.420083      7.859854
  H      -8.464141      1.696075      6.206303
  H     -11.064093      3.368767      4.731469
  N      -3.718138      1.873100      4.159031
  H      -4.414085      2.405708      3.629487
94
Coordinates from ORCA-job orca E -6660.391404084637
  N      -2.158952      0.120164      5.438343
  Mo     -3.399419      1.638032      5.908415
  N      -4.640209      0.976222      7.322465
  C      -4.154397      0.587277      8.651414
  C      -2.689816      0.228476      8.613929
  N      -1.945129      1.222086      7.808375
  C      -0.693159      0.664127      7.284132
  C      -1.061469     -0.389270      6.265342
  C      -1.719102      2.508097      8.505754
  C      -1.604571      3.585750      7.439781
  N      -2.666543      3.391100      6.441352
  H      -0.193884     -0.613699      5.618380
  H      -1.334274     -1.349795      6.745613
  H      -0.144525      1.478038      6.786177
  H      -0.057940      0.260711      8.092102
  H      -1.707846      4.578627      7.903893
  H      -0.615731      3.562280      6.948064
  H      -2.586896      2.723327      9.144500
  H      -0.823764      2.451346      9.150327
  H      -4.731924     -0.280576      9.020589
  H      -4.341094      1.415441      9.352938
  H      -2.572045     -0.747565      8.123989
  H      -2.263862      0.152751      9.630707
  C      -2.846522      0.672773     -3.020497
  C      -3.981339      0.784415     -2.036837
  O      -5.080043      1.203473     -2.384110
  C      -3.784481      0.368673     -0.597082
  C      -4.935760     -0.004645      0.094245
  C      -4.897103     -0.418237      1.430849
  O      -6.046154     -0.775427      2.028440
  C      -3.650382     -0.422369      2.122749
  C      -3.637835     -0.792827      3.528104
  O      -4.685961     -1.179869      4.097293
  C      -2.350811     -0.846805      4.340807
  C      -2.495342     -0.026943      1.422377
  C      -2.539547      0.349851      0.088364
  O      -1.405675      0.742886     -0.573195
  C      -8.782222      9.392815      4.078504
  C      -8.759163      7.949332      3.675631
  O      -9.645439      7.493349      2.923698
  C      -7.690166      7.056288      4.169629
  C      -6.606265      7.547369      4.910040
  C      -5.596318      6.706849      5.369878
  O      -4.524501      7.170894      6.071917
  C      -5.693638      5.307833      5.135318
  C      -4.735426      4.333607      5.661791
  O      -5.088537      3.133113      5.776143
  C      -3.317388      4.633062      6.048466
  C      -6.779096      4.811553      4.393643
  C      -7.763350      5.660436      3.884105
  O      -8.762053      5.129311      3.165480
  C     -12.057515      5.284960      5.159091
  C     -10.813169      5.775857      5.863643
  O     -10.634880      6.981130      5.998755
  C      -9.793632      4.810530      6.406307
  C      -8.878353      5.369313      7.306696
  C      -7.834395      4.637064      7.865293
  O      -6.991889      5.260445      8.713612
  C      -7.661152      3.273102      7.478945
  C      -6.462315      2.563526      7.929145
  O      -5.692892      3.088638      8.763261
  C      -6.078269      1.205157      7.320977
  C      -8.588416      2.702041      6.587729
  C      -9.651661      3.433634      6.058692
  O     -10.446064      2.740048      5.198352
  H      -2.172222      1.535266     -2.901701
  H      -3.261101      0.675664     -4.035123
  H      -2.238055     -0.226350     -2.846401
  H      -5.892293      0.026859     -0.429758
  H      -5.769553     -1.048720      2.973622
  H      -2.413752     -1.837915      4.830720
  H      -1.437639     -0.868313      3.723986
  H      -1.532509      0.013503      1.943945
  H      -0.646144      0.682005      0.034419
  H      -8.864111      9.472388      5.175356
  H      -7.857381      9.906536      3.774531
  H      -9.642402      9.882617      3.610182
  H      -6.543591      8.615297      5.129611
  H      -4.626189      8.129697      6.221854
  H      -2.799854      5.159188      5.221302
  H      -3.333793      5.351818      6.886971
  H      -6.859390      3.740469      4.206183
  H      -9.320409      5.927544      2.875056
  H     -11.814504      5.008495      4.116305
  H     -12.521147      4.424024      5.665598
  H     -12.779296      6.108389      5.106887
  H      -8.985283      6.424229      7.563165
  H      -6.324311      4.553248      8.983576
  H      -6.467818      1.136586      6.299414
  H      -6.582898      0.413844      7.911356
  H      -8.488439      1.666678      6.262416
  H     -11.075804      3.336908      4.757835
  N      -3.780975      1.763663      4.175069
  H      -4.478705      2.272684      3.625668
94
Coordinates from ORCA-job orca E -6660.392182846711
  N      -2.125074      0.055271      5.478149
  Mo     -3.386904      1.556723      5.900602
  N      -4.643141      0.915803      7.313112
  C      -4.173570      0.543244      8.653899
  C      -2.703615      0.193900      8.648666
  N      -1.955044      1.178714      7.841680
  C      -0.689830      0.622738      7.339874
  C      -1.030606     -0.433786      6.318058
  C      -1.749042      2.480218      8.509344
  C      -1.610006      3.533480      7.419626
  N      -2.654816      3.325778      6.405911
  H      -0.150994     -0.654586      5.686852
  H      -1.304184     -1.393653      6.795395
  H      -0.137421      1.435632      6.847483
  H      -0.065363      0.225446      8.159470
  H      -1.713068      4.535955      7.861098
  H      -0.611738      3.494120      6.948118
  H      -2.632540      2.708266      9.120983
  H      -0.868781      2.445369      9.174679
  H      -4.753120     -0.322529      9.022442
  H      -4.376386      1.379018      9.341536
  H      -2.568943     -0.788064      8.177021
  H      -2.298092      0.136910      9.674248
  C      -2.937754      0.974984     -2.879621
  C      -4.064868      1.054015     -1.883587
  O      -5.167169      1.482560     -2.205124
  C      -3.853181      0.573484     -0.467719
  C      -4.993122      0.176838      0.228974
  C      -4.929763     -0.295518      1.545457
  O      -6.069727     -0.663887      2.150781
  C      -3.666740     -0.343580      2.209535
  C      -3.618975     -0.779591      3.597650
  O      -4.649967     -1.187519      4.185234
  C      -2.305670     -0.879199      4.361504
  C      -2.524058      0.080365      1.502102
  C      -2.596438      0.518948      0.187792
  O      -1.476975      0.936429     -0.484520
  C      -8.783974      9.239350      3.755218
  C      -8.718543      7.785702      3.397796
  O      -9.560622      7.290560      2.622957
  C      -7.652221      6.925860      3.954628
  C      -6.600818      7.447777      4.722103
  C      -5.596431      6.629703      5.234370
  O      -4.560260      7.122040      5.970912
  C      -5.668638      5.226183      5.021393
  C      -4.718796      4.266763      5.587724
  O      -5.079079      3.076891      5.728862
  C      -3.301204      4.563409      5.978660
  C      -6.723995      4.701521      4.257833
  C      -7.700092      5.526357      3.699269
  O      -8.674454      4.971176      2.963368
  C     -12.040708      5.360591      5.321850
  C     -10.786720      5.840594      6.015379
  O     -10.607945      7.042656      6.185889
  C      -9.764476      4.857992      6.511727
  C      -8.821728      5.378717      7.405093
  C      -7.777592      4.614089      7.917255
  O      -6.898526      5.199910      8.754631
  C      -7.639823      3.258158      7.495709
  C      -6.446518      2.523384      7.917700
  O      -5.675359      3.023285      8.764824
  C      -6.079734      1.162814      7.297830
  C      -8.593221      2.727519      6.607572
  C      -9.651835      3.494000      6.119980
  O     -10.481883      2.850919      5.251516
  H      -2.258408      1.829043     -2.730520
  H      -3.359520      1.024550     -3.890002
  H      -2.334447      0.066566     -2.748829
  H      -5.960623      0.238157     -0.271012
  H      -5.773143     -0.964467      3.080463
  H      -2.349231     -1.893435      4.803097
  H      -1.413304     -0.856744      3.716497
  H      -1.551668      0.092697      2.001516
  H      -0.704343      0.841123      0.101307
  H      -8.914302      9.352719      4.843013
  H      -7.854831      9.758566      3.474140
  H      -9.630302      9.699615      3.235174
  H      -6.561519      8.520086      4.923438
  H      -4.681884      8.081451      6.097907
  H      -2.775411      5.066260      5.142833
  H      -3.319851      5.303279      6.797844
  H      -6.785762      3.626348      4.093623
  H      -9.234256      5.756335      2.648308
  H     -11.813798      5.112005      4.269000
  H     -12.489117      4.482385      5.811047
  H     -12.766826      6.181473      5.304021
  H      -8.904338      6.427728      7.690829
  H      -6.240075      4.472057      8.986059
  H      -6.461477      1.103593      6.273264
  H      -6.600472      0.379893      7.883486
  H      -8.520248      1.700347      6.251662
  H     -11.100330      3.482408      4.841710
  N      -3.788610      1.620885      4.173435
  H      -4.471261      2.080312      3.562815
94
Coordinates from ORCA-job orca E -6660.395649950778
  N      -2.102665      0.110112      5.481923
  Mo     -3.371731      1.594063      5.913710
  N      -4.626805      0.939735      7.321484
  C      -4.167285      0.546956      8.661030
  C      -2.694083      0.202795      8.662787
  N      -1.943962      1.195404      7.868903
  C      -0.675813      0.648344      7.362257
  C      -1.008826     -0.384039      6.316346
  C      -1.742557      2.492625      8.538243
  C      -1.577530      3.545476      7.451499
  N      -2.615633      3.356999      6.428435
  H      -0.125621     -0.594069      5.687367
  H      -1.288316     -1.351767      6.771805
  H      -0.118992      1.468705      6.889942
  H      -0.055170      0.232073      8.175445
  H      -1.669955      4.547206      7.896260
  H      -0.574746      3.494733      6.991303
  H      -2.634951      2.724572      9.134999
  H      -0.872263      2.456751      9.216558
  H      -4.746571     -0.327234      9.008246
  H      -4.380630      1.370439      9.359707
  H      -2.552971     -0.774031      8.183338
  H      -2.297784      0.135202      9.690872
  C      -3.064558      0.793220     -2.930315
  C      -4.184860      0.864411     -1.925772
  O      -5.306664      1.235375     -2.250719
  C      -3.938738      0.446122     -0.496142
  C      -5.052157      0.026998      0.230086
  C      -4.952393     -0.393565      1.561792
  O      -6.068302     -0.780229      2.200058
  C      -3.680203     -0.365936      2.209117
  C      -3.596737     -0.759638      3.610961
  O      -4.591120     -1.234413      4.211598
  C      -2.262699     -0.807491      4.346828
  C      -2.565277      0.082765      1.471741
  C      -2.673277      0.470746      0.143339
  O      -1.582636      0.912718     -0.560568
  C      -8.747676      9.386950      4.081361
  C      -8.708881      7.947132      3.668513
  O      -9.597738      7.483399      2.928657
  C      -7.625423      7.061750      4.151050
  C      -6.538995      7.556465      4.888594
  C      -5.526865      6.717840      5.348085
  O      -4.457635      7.185675      6.053898
  C      -5.627171      5.319859      5.116562
  C      -4.681563      4.335690      5.647253
  O      -5.058926      3.154057      5.784924
  C      -3.252500      4.605297      6.015592
  C      -6.712310      4.821970      4.378975
  C      -7.695116      5.667953      3.865777
  O      -8.693953      5.136408      3.144159
  C     -12.007777      5.188930      5.007188
  C     -10.782180      5.719945      5.714713
  O     -10.618375      6.931723      5.823268
  C      -9.767563      4.776072      6.293900
  C      -8.863120      5.346870      7.195875
  C      -7.829420      4.617832      7.778099
  O      -6.995621      5.250527      8.626622
  C      -7.657143      3.247920      7.413022
  C      -6.463206      2.542381      7.882755
  O      -5.714360      3.071900      8.731251
  C      -6.065550      1.177926      7.288649
  C      -8.575338      2.669340      6.519185
  C      -9.627943      3.398624      5.968648
  O     -10.428096      2.708226      5.107030
  H      -2.420337      1.679482     -2.820186
  H      -3.497177      0.789458     -3.937386
  H      -2.424331     -0.084064     -2.773162
  H      -6.027983      0.029251     -0.256723
  H      -5.748230     -1.017321      3.138424
  H      -2.250347     -1.833167      4.763312
  H      -1.387927     -0.731191      3.683165
  H      -1.589107      0.152379      1.955253
  H      -0.799474      0.870226      0.017055
  H      -8.820076      9.463591      5.176995
  H      -7.830836      9.910482      3.769956
  H      -9.616507      9.869640      3.622595
  H      -6.481140      8.623488      5.111608
  H      -4.561813      8.144268      6.198776
  H      -2.732282      5.106238      5.175740
  H      -3.249133      5.340232      6.839272
  H      -6.792313      3.750870      4.199527
  H      -9.246456      5.934580      2.847788
  H     -11.742789      4.885988      3.977653
  H     -12.464445      4.333653      5.527517
  H     -12.739780      5.999875      4.919810
  H      -8.969298      6.405096      7.434920
  H      -6.341368      4.540017      8.918320
  H      -6.431143      1.106317      6.259166
  H      -6.588393      0.396748      7.873583
  H      -8.477778      1.629692      6.207665
  H     -11.043676      3.313884      4.656087
  N      -3.824204      1.662434      4.205789
  H      -4.497973      2.092510      3.564288
94
Coordinates from ORCA-job orca E -6660.400324747237
  N      -2.095952      0.154088      5.474894
  Mo     -3.390536      1.612063      5.907935
  N      -4.645606      0.937256      7.304166
  C      -4.203145      0.522920      8.644077
  C      -2.724748      0.196377      8.664035
  N      -1.976742      1.206076      7.889567
  C      -0.697789      0.682593      7.389380
  C      -1.004488     -0.331647      6.316911
  C      -1.801800      2.501823      8.562155
  C      -1.611467      3.556232      7.482938
  N      -2.632699      3.374248      6.443056
  H      -0.110155     -0.519214      5.697581
  H      -1.280248     -1.311324      6.748342
  H      -0.142134      1.517290      6.942213
  H      -0.082257      0.255191      8.200531
  H      -1.707725      4.556909      7.929314
  H      -0.600348      3.504036      7.042529
  H      -2.713055      2.727200      9.132513
  H      -0.948990      2.474385      9.263826
  H      -4.779365     -0.363114      8.964512
  H      -4.437124      1.331828      9.353878
  H      -2.564948     -0.774037      8.178310
  H      -2.346366      0.120754      9.698332
  C      -3.080953      0.705820     -3.009548
  C      -4.202292      0.675045     -2.004447
  O      -5.356883      0.915474     -2.336979
  C      -3.921307      0.299712     -0.567941
  C      -4.990400     -0.231316      0.151830
  C      -4.860079     -0.631008      1.486802
  O      -5.927315     -1.153942      2.114239
  C      -3.608008     -0.457154      2.147552
  C      -3.512492     -0.822959      3.559940
  O      -4.484294     -1.343096      4.158412
  C      -2.190644     -0.760229      4.322375
  C      -2.537609      0.102142      1.418386
  C      -2.671144      0.464733      0.084283
  O      -1.628325      1.019681     -0.610840
  C      -8.730634      9.459730      4.147346
  C      -8.688511      8.029065      3.704045
  O      -9.561425      7.587053      2.933926
  C      -7.618554      7.128975      4.192138
  C      -6.535307      7.609682      4.945269
  C      -5.530164      6.761624      5.401796
  O      -4.460094      7.215838      6.116698
  C      -5.636374      5.367977      5.153990
  C      -4.697300      4.371512      5.675006
  O      -5.083576      3.192548      5.806088
  C      -3.263267      4.627905      6.037512
  C      -6.719845      4.882560      4.406980
  C      -7.694768      5.737576      3.894291
  O      -8.693573      5.216649      3.163063
  C     -12.016145      5.256649      5.034321
  C     -10.784481      5.757019      5.754149
  O     -10.611576      6.964969      5.890555
  C      -9.772317      4.797967      6.316203
  C      -8.872096      5.355203      7.230314
  C      -7.840213      4.618441      7.806308
  O      -7.010883      5.239692      8.667604
  C      -7.665549      3.254161      7.420180
  C      -6.475229      2.538158      7.883966
  O      -5.732968      3.044486      8.751046
  C      -6.082919      1.184520      7.264534
  C      -8.576722      2.690273      6.512190
  C      -9.627137      3.425257      5.967463
  O     -10.417480      2.742508      5.090463
  H      -2.535828      1.657217     -2.916671
  H      -3.511068      0.638818     -4.015595
  H      -2.351083     -0.095175     -2.838494
  H      -5.954252     -0.344029     -0.345259
  H      -5.585995     -1.388805      3.042392
  H      -2.103600     -1.786228      4.727590
  H      -1.318350     -0.617042      3.666555
  H      -1.581956      0.283229      1.912348
  H      -0.852353      1.064263     -0.023760
  H      -8.827207      9.512867      5.242290
  H      -7.804572      9.984425      3.867812
  H      -9.586589      9.956791      3.680132
  H      -6.472269      8.674340      5.177652
  H      -4.558309      8.173770      6.269078
  H      -2.741483      5.129153      5.199470
  H      -3.252298      5.358063      6.865722
  H      -6.803637      3.813682      4.217965
  H      -9.246205      6.020359      2.876909
  H     -11.755381      4.976506      3.996647
  H     -12.483285      4.395965      5.535478
  H     -12.739134      6.077363      4.966480
  H      -8.980968      6.409131      7.486161
  H      -6.355606      4.525390      8.948881
  H      -6.440711      1.138031      6.230959
  H      -6.616094      0.395168      7.828121
  H      -8.476020      1.655310      6.185447
  H     -11.032639      3.350058      4.643471
  N      -3.890129      1.693364      4.221992
  H      -4.555675      2.090634      3.552592
94
Coordinates from ORCA-job orca E -6660.397814226516
  N      -2.110188      0.196433      5.450310
  Mo     -3.433626      1.636596      5.880488
  N      -4.683301      0.937996      7.271846
  C      -4.249917      0.505410      8.614248
  C      -2.764139      0.195874      8.653782
  N      -2.013799      1.223491      7.895175
  C      -0.727716      0.717419      7.397778
  C      -1.018175     -0.278732      6.299569
  C      -1.863425      2.519311      8.568137
  C      -1.667923      3.584982      7.502272
  N      -2.681611      3.407275      6.453697
  H      -0.115822     -0.443640      5.686768
  H      -1.289951     -1.270426      6.706508
  H      -0.172550      1.564180      6.974181
  H      -0.115429      0.278148      8.204374
  H      -1.775920      4.579742      7.960484
  H      -0.651603      3.548426      7.074460
  H      -2.788191      2.727454      9.123260
  H      -1.018363      2.504370      9.281395
  H      -4.821185     -0.390364      8.914120
  H      -4.502082      1.303891      9.331942
  H      -2.586277     -0.768918      8.165663
  H      -2.408344      0.112337      9.695315
  C      -2.991200      0.526425     -3.153179
  C      -4.104664      0.399561     -2.148118
  O      -5.275993      0.504813     -2.492135
  C      -3.803734      0.084392     -0.698129
  C      -4.827146     -0.543969      0.009928
  C      -4.688463     -0.909690      1.352034
  O      -5.700762     -1.552777      1.965820
  C      -3.479914     -0.592166      2.036835
  C      -3.401952     -0.923244      3.466127
  O      -4.358973     -1.486224      4.043994
  C      -2.123851     -0.735966      4.292178
  C      -2.452083      0.063574      1.323670
  C      -2.588886      0.388904     -0.020949
  O      -1.597675      1.041561     -0.702687
  C      -8.753045      9.560611      4.215443
  C      -8.709262      8.136618      3.749300
  O      -9.565539      7.714424      2.952954
  C      -7.653515      7.222494      4.244545
  C      -6.574600      7.686686      5.018158
  C      -5.577483      6.828870      5.471230
  O      -4.508806      7.265677      6.202085
  C      -5.686433      5.442543      5.198439
  C      -4.754939      4.428510      5.701248
  O      -5.151099      3.249964      5.808762
  C      -3.315743      4.667599      6.066649
  C      -6.766132      4.971587      4.438541
  C      -7.735068      5.834472      3.930118
  O      -8.735926      5.327108      3.187513
  C     -12.050143      5.416645      5.174214
  C     -10.795938      5.844590      5.902043
  O     -10.594553      7.041016      6.095028
  C      -9.786618      4.849353      6.412529
  C      -8.876588      5.373734      7.335246
  C      -7.844376      4.615128      7.881016
  O      -7.000709      5.205029      8.751339
  C      -7.683771      3.261031      7.454687
  C      -6.497433      2.524589      7.894950
  O      -5.750104      3.000187      8.772179
  C      -6.122239      1.185726      7.239076
  C      -8.599864      2.731448      6.536206
  C      -9.647149      3.485505      6.016950
  O     -10.435317      2.825116      5.120399
  H      -2.550236      1.530401     -3.081399
  H      -3.409612      0.392932     -4.157620
  H      -2.181706     -0.189143     -2.963874
  H      -5.760204     -0.769689     -0.506426
  H      -5.354013     -1.781885      2.884564
  H      -1.971388     -1.749320      4.706322
  H      -1.246994     -0.540267      3.655611
  H      -1.535327      0.352435      1.836850
  H      -0.845245      1.173964     -0.098321
  H      -8.873572      9.594925      5.308278
  H      -7.818418     10.083788      3.965898
  H      -9.595961     10.070672      3.739297
  H      -6.507375      8.747936      5.263875
  H      -4.602445      8.221708      6.367407
  H      -2.793177      5.178135      5.235279
  H      -3.298787      5.385500      6.906526
  H      -6.850347      3.906102      4.234446
  H      -9.293163      6.138257      2.920656
  H     -11.810846      5.185139      4.118348
  H     -12.536151      4.547265      5.640120
  H     -12.751340      6.258298      5.157358
  H      -8.978466      6.419571      7.624303
  H      -6.347779      4.476573      9.000970
  H      -6.484271      1.164007      6.206193
  H      -6.657178      0.386339      7.785308
  H      -8.505426      1.704926      6.180594
  H     -11.048854      3.441199      4.686846
  N      -3.999245      1.742250      4.228777
  H      -4.646490      2.090729      3.516679
94
Coordinates from ORCA-job orca E -6660.402831375651
  N      -2.075084      0.193689      5.475174
  Mo     -3.408414      1.607596      5.897935
  N      -4.664157      0.911075      7.279623
  C      -4.242455      0.472554      8.618705
  C      -2.757073      0.180048      8.668128
  N      -2.016289      1.212704      7.918047
  C      -0.721149      0.719379      7.435435
  C      -0.986428     -0.275010      6.330406
  C      -1.889553      2.511957      8.586117
  C      -1.662548      3.562482      7.511951
  N      -2.653339      3.380309      6.446106
  H      -0.074834     -0.427997      5.727628
  H      -1.253891     -1.271031      6.729582
  H      -0.165298      1.571665      7.023548
  H      -0.116540      0.279458      8.247940
  H      -1.769431      4.563611      7.955717
  H      -0.637634      3.510050      7.105762
  H      -2.830166      2.726221      9.111803
  H      -1.066200      2.507181      9.324124
  H      -4.807554     -0.432183      8.903843
  H      -4.509562      1.261261      9.339789
  H      -2.562716     -0.783049      8.180192
  H      -2.406709      0.101429      9.712091
  C      -3.129538      0.658502     -3.057324
  C      -4.235538      0.523242     -2.044384
  O      -5.409854      0.644535     -2.372476
  C      -3.915528      0.185847     -0.605208
  C      -4.927032     -0.447037      0.114890
  C      -4.763047     -0.828126      1.450827
  O      -5.775679     -1.458954      2.072387
  C      -3.535070     -0.527370      2.114085
  C      -3.402789     -0.878160      3.531617
  O      -4.325605     -1.463080      4.143351
  C      -2.089188     -0.692813      4.293074
  C      -2.523656      0.135056      1.385668
  C      -2.688680      0.478265      0.049600
  O      -1.708831      1.136674     -0.645077
  C      -8.704460      9.522547      4.165758
  C      -8.662296      8.098160      3.700865
  O      -9.524851      7.672417      2.911644
  C      -7.606357      7.185232      4.196739
  C      -6.527888      7.651484      4.967573
  C      -5.534282      6.793139      5.428625
  O      -4.467910      7.232220      6.160382
  C      -5.647757      5.404301      5.168047
  C      -4.719281      4.392145      5.684019
  O      -5.122391      3.221057      5.820019
  C      -3.277139      4.633348      6.032324
  C      -6.728212      4.931600      4.409766
  C      -7.691076      5.795993      3.891036
  O      -8.687315      5.287254      3.145038
  C     -12.011099      5.338070      5.083861
  C     -10.772120      5.801154      5.815525
  O     -10.584719      7.003529      5.982460
  C      -9.763310      4.820666      6.349717
  C      -8.859482      5.352156      7.275198
  C      -7.833257      4.595861      7.836097
  O      -6.997506      5.192512      8.709328
  C      -7.670628      3.237831      7.422766
  C      -6.487290      2.503869      7.876709
  O      -5.748360      2.985786      8.758833
  C      -6.099840      1.162302      7.228265
  C      -8.581909      2.701643      6.500540
  C      -9.623954      3.455411      5.967845
  O     -10.412578      2.796939      5.070213
  H      -2.679918      1.658875     -2.972303
  H      -3.558182      0.546207     -4.059934
  H      -2.323878     -0.066851     -2.888397
  H      -5.872766     -0.659747     -0.384316
  H      -5.424392     -1.673784      2.996580
  H      -1.888004     -1.715599      4.661375
  H      -1.247028     -0.439473      3.631088
  H      -1.591996      0.411858      1.881253
  H      -0.941529      1.258026     -0.057093
  H      -8.817726      9.559229      5.259684
  H      -7.771382     10.046178      3.909065
  H      -9.550532     10.031513      3.693495
  H      -6.459054      8.714142      5.207584
  H      -4.558833      8.190142      6.316825
  H      -2.756537      5.121408      5.186037
  H      -3.252868      5.370912      6.853897
  H      -6.816701      3.864364      4.214380
  H      -9.231606      6.098345      2.860323
  H     -11.755101      5.083280      4.038051
  H     -12.489998      4.471618      5.563205
  H     -12.722836      6.169982      5.038405
  H      -8.962035      6.400552      7.554920
  H      -6.351523      4.464896      8.978264
  H      -6.447041      1.140939      6.190313
  H      -6.642615      0.364075      7.769532
  H      -8.488094      1.672314      6.153748
  H     -11.018154      3.418360      4.630246
  N      -3.983184      1.688362      4.249787
  H      -4.623402      2.006722      3.518987
94
Coordinates from ORCA-job orca E -6660.403952326791
  N      -1.973635      0.166366      5.542194
  Mo     -3.320927      1.560583      5.942699
  N      -4.616468      0.855631      7.276842
  C      -4.220592      0.413808      8.616732
  C      -2.735065      0.139039      8.693884
  N      -1.984896      1.179521      7.964551
  C      -0.671199      0.690234      7.518526
  C      -0.896696     -0.302200      6.406171
  C      -1.891809      2.478330      8.645496
  C      -1.639731      3.535655      7.582484
  N      -2.592317      3.347471      6.488536
  H       0.029511     -0.434791      5.819768
  H      -1.158375     -1.305877      6.791792
  H      -0.104162      1.545024      7.128834
  H      -0.092316      0.248628      8.348716
  H      -1.767658      4.533970      8.028557
  H      -0.601282      3.493675      7.210044
  H      -2.851490      2.678495      9.141211
  H      -1.092984      2.477752      9.409415
  H      -4.776370     -0.502706      8.883496
  H      -4.512790      1.192841      9.338417
  H      -2.516042     -0.821419      8.210375
  H      -2.407347      0.065329      9.745464
  C      -3.587263      0.993872     -2.829340
  C      -4.616980      0.860314     -1.739058
  O      -5.808220      1.034390     -1.967634
  C      -4.195603      0.456072     -0.344940
  C      -5.168340     -0.164692      0.437162
  C      -4.907679     -0.594273      1.741919
  O      -5.893590     -1.179478      2.443574
  C      -3.615303     -0.371797      2.301311
  C      -3.377415     -0.795921      3.677046
  O      -4.258412     -1.400163      4.326227
  C      -2.007350     -0.665661      4.335800
  C      -2.643069      0.280074      1.513854
  C      -2.907806      0.680922      0.211378
  O      -1.967389      1.328378     -0.545263
  C      -8.630366      9.426176      3.995729
  C      -8.569509      7.991850      3.562074
  O      -9.425018      7.536048      2.780957
  C      -7.507122      7.101629      4.078388
  C      -6.445980      7.583103      4.862630
  C      -5.456887      6.735823      5.352474
  O      -4.414380      7.190704      6.108459
  C      -5.553722      5.343223      5.101782
  C      -4.634866      4.337534      5.651596
  O      -5.040803      3.172236      5.795357
  C      -3.203896      4.585338      6.026674
  C      -6.614743      4.857481      4.323487
  C      -7.574012      5.711397      3.781093
  O      -8.552318      5.195064      3.016988
  C     -11.907143      5.212632      4.828439
  C     -10.694754      5.698619      5.587892
  O     -10.518736      6.904255      5.743299
  C      -9.703275      4.727208      6.165434
  C      -8.822730      5.265407      7.109830
  C      -7.816366      4.510150      7.706325
  O      -6.996426      5.110616      8.592560
  C      -7.650065      3.147111      7.314228
  C      -6.476676      2.422972      7.806897
  O      -5.764872      2.921812      8.702172
  C      -6.050669      1.082764      7.176907
  C      -8.539980      2.603713      6.374136
  C      -9.562113      3.358454      5.803760
  O     -10.332414      2.699869      4.889906
  H      -3.084711      1.968824     -2.736813
  H      -4.095525      0.945517     -3.799048
  H      -2.805224      0.227122     -2.754011
  H      -6.162486     -0.317121      0.015322
  H      -5.488207     -1.382452      3.345652
  H      -1.771739     -1.703501      4.636018
  H      -1.213919     -0.356288      3.638470
  H      -1.660205      0.497521      1.935145
  H      -1.145522      1.399510     -0.026762
  H      -8.748861      9.483643      5.088146
  H      -7.703670      9.958446      3.733025
  H      -9.481689      9.913791      3.510171
  H      -6.390966      8.647861      5.097044
  H      -4.518002      8.149158      6.253957
  H      -2.669116      5.048888      5.174098
  H      -3.194989      5.348222      6.824439
  H      -6.691663      3.787866      4.134285
  H      -9.087248      6.003556      2.712372
  H     -11.617168      4.942298      3.796335
  H     -12.390779      4.347994      5.307047
  H     -12.624496      6.036971      4.747111
  H      -8.927284      6.317659      7.374462
  H      -6.368826      4.379947      8.891788
  H      -6.363597      1.050745      6.128471
  H      -6.598256      0.278090      7.704823
  H      -8.442054      1.569782      6.043252
  H     -10.919412      3.323109      4.426321
  N      -3.854262      1.615072      4.277848
  H      -4.452465      1.902635      3.500187
94
Coordinates from ORCA-job orca E -6660.406745568536
  N      -1.988718      0.216640      5.514988
  Mo     -3.351905      1.591153      5.929297
  N      -4.642404      0.867492      7.258261
  C      -4.253536      0.396589      8.592708
  C      -2.765337      0.136248      8.677579
  N      -2.021914      1.194419      7.965593
  C      -0.702797      0.724438      7.520976
  C      -0.911111     -0.248558      6.385160
  C      -1.948833      2.488937      8.654162
  C      -1.677979      3.552232      7.601932
  N      -2.615879      3.374292      6.492082
  H       0.021549     -0.358883      5.805118
  H      -1.165180     -1.262156      6.748402
  H      -0.137431      1.590147      7.153650
  H      -0.126577      0.269774      8.346065
  H      -1.809160      4.547702      8.053170
  H      -0.633829      3.510273      7.245898
  H      -2.920665      2.682856      9.128315
  H      -1.166362      2.490011      9.435330
  H      -4.803860     -0.530492      8.832735
  H      -4.559157      1.156206      9.329333
  H      -2.532878     -0.815426      8.183194
  H      -2.445040      0.050654      9.730690
  C      -3.497655      0.803131     -2.941156
  C      -4.539030      0.599489     -1.873293
  O      -5.734529      0.671575     -2.132415
  C      -4.120938      0.255675     -0.461648
  C      -5.058184     -0.432205      0.307003
  C      -4.797793     -0.819630      1.625133
  O      -5.749104     -1.483220      2.304226
  C      -3.543344     -0.479509      2.214603
  C      -3.302604     -0.854998      3.607492
  O      -4.150180     -1.500764      4.261057
  C      -1.960144     -0.602528      4.290534
  C      -2.608511      0.238247      1.438285
  C      -2.870911      0.594849      0.122284
  O      -1.968339      1.305842     -0.622697
  C      -8.638946      9.517594      4.115148
  C      -8.583992      8.092181      3.652912
  O      -9.440101      7.657500      2.860487
  C      -7.524991      7.188348      4.152877
  C      -6.458098      7.654378      4.939342
  C      -5.470294      6.796735      5.413345
  O      -4.422394      7.236825      6.171529
  C      -5.574897      5.408269      5.145109
  C      -4.661513      4.388230      5.680135
  O      -5.081258      3.227025      5.821882
  C      -3.220409      4.619706      6.038298
  C      -6.641248      4.937409      4.365750
  C      -7.599454      5.801841      3.838288
  O      -8.585560      5.297589      3.075870
  C     -11.921462      5.282123      4.883037
  C     -10.710744      5.750782      5.655962
  O     -10.532794      6.953232      5.833550
  C      -9.721436      4.768092      6.219638
  C      -8.840843      5.291526      7.172086
  C      -7.834788      4.527301      7.757918
  O      -7.013516      5.117248      8.649699
  C      -7.669640      3.169099      7.346045
  C      -6.496221      2.433630      7.823436
  O      -5.786578      2.906031      8.734264
  C      -6.076996      1.105212      7.163829
  C      -8.560475      2.640630      6.398919
  C      -9.581788      3.403888      5.839154
  O     -10.352530      2.756751      4.917472
  H      -3.080529      1.817854     -2.853050
  H      -3.976123      0.698547     -3.921529
  H      -2.656628      0.105656     -2.834957
  H      -6.023596     -0.676110     -0.137656
  H      -5.349883     -1.658017      3.214460
  H      -1.642485     -1.619885      4.584214
  H      -1.187172     -0.225603      3.603784
  H      -1.658155      0.543561      1.879253
  H      -1.168128      1.451908     -0.086386
  H      -8.758106      9.552770      5.208418
  H      -7.709665     10.050686      3.863874
  H      -9.487679     10.018768      3.639007
  H      -6.397240      8.715774      5.187208
  H      -4.520310      8.193948      6.328910
  H      -2.690174      5.079935      5.181443
  H      -3.195486      5.380432      6.837727
  H      -6.724886      3.870229      4.166096
  H      -9.123301      6.111885      2.789276
  H     -11.628263      5.030564      3.846937
  H     -12.408564      4.409912      5.343907
  H     -12.636899      6.109256      4.814594
  H      -8.943735      6.340212      7.450855
  H      -6.383123      4.383647      8.936602
  H      -6.389871      1.100798      6.114906
  H      -6.629695      0.291566      7.672115
  H      -8.463790      1.610947      6.054264
  H     -10.939967      3.385123      4.461805
  N      -3.927896      1.665780      4.286115
  H      -4.516662      1.925633      3.492647
94
Coordinates from ORCA-job orca E -6660.408243087930
  N      -1.950805      0.245380      5.522283
  Mo     -3.332424      1.593499      5.939970
  N      -4.636277      0.847997      7.239586
  C      -4.263821      0.355282      8.570181
  C      -2.773281      0.114647      8.673382
  N      -2.033251      1.188884      7.983179
  C      -0.701639      0.737738      7.555660
  C      -0.878019     -0.218249      6.400121
  C      -1.989572      2.478329      8.684238
  C      -1.697238      3.551572      7.647973
  N      -2.606284      3.379363      6.514313
  H       0.065174     -0.302477      5.833129
  H      -1.121813     -1.241967      6.740577
  H      -0.135403      1.613258      7.214649
  H      -0.138190      0.273342      8.384191
  H      -1.841757      4.542599      8.104996
  H      -0.643786      3.515994      7.318698
  H      -2.977624      2.660416      9.128398
  H      -1.231535      2.479638      9.488858
  H      -4.803451     -0.584970      8.781895
  H      -4.592256      1.094547      9.317427
  H      -2.519158     -0.828559      8.173254
  H      -2.466480      0.023608      9.730047
  C      -3.647218      0.800303     -2.910839
  C      -4.659589      0.566069     -1.821671
  O      -5.861896      0.595965     -2.055875
  C      -4.199923      0.239762     -0.418713
  C      -5.094444     -0.480278      0.370709
  C      -4.789772     -0.858184      1.682582
  O      -5.699097     -1.559128      2.379177
  C      -3.534357     -0.473562      2.243709
  C      -3.243884     -0.838934      3.629025
  O      -4.053598     -1.502904      4.311600
  C      -1.895216     -0.533786      4.275006
  C      -2.644223      0.276802      1.445399
  C      -2.949748      0.623120      0.136156
  O      -2.090742      1.364994     -0.629839
  C      -8.604958      9.544706      4.136780
  C      -8.546253      8.125570      3.656920
  O      -9.397183      7.702748      2.851743
  C      -7.493175      7.215176      4.157430
  C      -6.433582      7.674654      4.957464
  C      -5.450009      6.813696      5.434338
  O      -4.409085      7.249473      6.205014
  C      -5.552574      5.426997      5.156493
  C      -4.646096      4.400668      5.695079
  O      -5.073661      3.243852      5.836567
  C      -3.201532      4.624137      6.047930
  C      -6.611610      4.961977      4.364342
  C      -7.564388      5.830140      3.832408
  O      -8.541164      5.329189      3.056553
  C     -11.884591      5.262509      4.798435
  C     -10.686768      5.731609      5.590811
  O     -10.514960      6.933599      5.777359
  C      -9.703762      4.747518      6.162101
  C      -8.838463      5.265014      7.131761
  C      -7.841956      4.497343      7.729249
  O      -7.038691      5.081422      8.640941
  C      -7.668624      3.142221      7.310256
  C      -6.501572      2.403337      7.798331
  O      -5.805723      2.865242      8.725078
  C      -6.069621      1.084828      7.126645
  C      -8.543539      2.620026      6.344667
  C      -9.556806      3.386441      5.774211
  O     -10.312992      2.744811      4.836709
  H      -3.259378      1.827389     -2.832326
  H      -4.141635      0.678720     -3.881272
  H      -2.783243      0.129329     -2.820287
  H      -6.059756     -0.759638     -0.052735
  H      -5.270027     -1.723462      3.279456
  H      -1.508941     -1.538207      4.527376
  H      -1.167099     -0.088296      3.581162
  H      -1.694206      0.614193      1.863185
  H      -1.281883      1.537385     -0.114782
  H      -8.735751      9.564831      5.229165
  H      -7.672840     10.080609      3.902763
  H      -9.448487     10.052736      3.658619
  H      -6.374570      8.734342      5.213246
  H      -4.508403      8.205757      6.366298
  H      -2.672354      5.070836      5.183181
  H      -3.168380      5.394640      6.837258
  H      -6.693837      3.895904      4.158003
  H      -9.075890      6.145676      2.767530
  H     -11.575770      5.016578      3.765642
  H     -12.374901      4.386359      5.248299
  H     -12.601918      6.087471      4.723748
  H      -8.947488      6.311399      7.416766
  H      -6.416049      4.345496      8.938278
  H      -6.365467      1.098519      6.072860
  H      -6.629361      0.262285      7.612379
  H      -8.440487      1.592551      5.995153
  H     -10.895054      3.375037      4.376570
  N      -3.916321      1.672055      4.302658
  H      -4.475808      1.895945      3.477629
94
Coordinates from ORCA-job orca E -6660.409741047659
  N      -1.876850      0.269091      5.535616
  Mo     -3.287326      1.595065      5.959785
  N      -4.623017      0.814824      7.199494
  C      -4.270538      0.300409      8.527397
  C      -2.777504      0.079318      8.654168
  N      -2.032861      1.175798      7.994081
  C      -0.681337      0.744174      7.597990
  C      -0.813268     -0.196249      6.425170
  C      -2.026509      2.454090      8.727922
  C      -1.731062      3.561482      7.726855
  N      -2.602934      3.397017      6.563398
  H       0.142858     -0.244644      5.876006
  H      -1.039370     -1.231908      6.741977
  H      -0.115215      1.631707      7.288916
  H      -0.141190      0.274417      8.438311
  H      -1.912004      4.536813      8.206184
  H      -0.666915      3.558882      7.429757
  H      -3.030976      2.604359      9.145950
  H      -1.291595      2.444649      9.552984
  H      -4.793540     -0.655432      8.709832
  H      -4.626122      1.016930      9.285033
  H      -2.497987     -0.852237      8.146720
  H      -2.488444     -0.018744      9.714927
  C      -3.853776      0.797425     -2.859588
  C      -4.816100      0.579705     -1.723620
  O      -6.027681      0.624568     -1.900220
  C      -4.296174      0.264255     -0.337641
  C      -5.163832     -0.437005      0.496477
  C      -4.808847     -0.806826      1.798159
  O      -5.701286     -1.481645      2.538954
  C      -3.522782     -0.435033      2.300842
  C      -3.167967     -0.798707      3.670481
  O      -3.937686     -1.468877      4.389915
  C      -1.801785     -0.472436      4.266313
  C      -2.659540      0.298870      1.456563
  C      -3.017287      0.637904      0.159262
  O      -2.185660      1.359604     -0.652371
  C      -8.590314      9.556852      4.097897
  C      -8.511491      8.138763      3.616363
  O      -9.346918      7.711127      2.796421
  C      -7.463100      7.234605      4.130798
  C      -6.424410      7.691825      4.959703
  C      -5.446883      6.832493      5.450755
  O      -4.428853      7.266420      6.253583
  C      -5.531772      5.448973      5.154723
  C      -4.634303      4.417513      5.704538
  O      -5.064509      3.262392      5.827424
  C      -3.194370      4.637970      6.081099
  C      -6.568493      4.986329      4.332305
  C      -7.516914      5.852721      3.789542
  O      -8.474163      5.355058      2.987261
  C     -11.847184      5.273466      4.734874
  C     -10.655890      5.717150      5.550681
  O     -10.484422      6.912787      5.773741
  C      -9.679874      4.716092      6.105890
  C      -8.825526      5.209180      7.098037
  C      -7.839577      4.425735      7.691080
  O      -7.042894      4.983393      8.626022
  C      -7.666452      3.080149      7.246494
  C      -6.508967      2.333928      7.742930
  O      -5.832136      2.782212      8.689277
  C      -6.056360      1.031819      7.055145
  C      -8.527397      2.581623      6.256745
  C      -9.529922      3.363568      5.687700
  O     -10.269751      2.743048      4.723944
  H      -3.443942      1.817074     -2.802512
  H      -4.393166      0.678363     -3.805883
  H      -2.996764      0.113106     -2.804003
  H      -6.150148     -0.704348      0.115718
  H      -5.248951     -1.630466      3.430773
  H      -1.361344     -1.463720      4.474816
  H      -1.121523      0.031444      3.565518
  H      -1.685349      0.623015      1.827121
  H      -1.349472      1.525747     -0.180508
  H      -8.743753      9.568784      5.187866
  H      -7.659873     10.104279      3.886834
  H      -9.430033     10.058320      3.606346
  H      -6.377982      8.748970      5.228544
  H      -4.539907      8.219831      6.423983
  H      -2.662378      5.074808      5.212170
  H      -3.163816      5.418810      6.860264
  H      -6.638020      3.921978      4.112073
  H      -9.009402      6.173388      2.698082
  H     -11.529269      5.054336      3.698787
  H     -12.342188      4.386797      5.158455
  H     -12.563597      6.100444      4.675776
  H      -8.936301      6.249254      7.404915
  H      -6.429196      4.238078      8.914601
  H      -6.328268      1.064542      5.995138
  H      -6.616866      0.191941      7.509159
  H      -8.420797      1.560746      5.889290
  H     -10.845348      3.380868      4.266380
  N      -3.849933      1.679750      4.314253
  H      -4.336701      1.860511      3.433943
94
Coordinates from ORCA-job orca E -6660.411315948648
  N      -1.826820      0.325607      5.528682
  Mo     -3.257647      1.622767      5.962421
  N      -4.613446      0.811002      7.154017
  C      -4.285615      0.264139      8.474766
  C      -2.792962      0.057260      8.625868
  N      -2.049821      1.173837      8.001429
  C      -0.684244      0.767675      7.628940
  C      -0.774165     -0.144218      6.429786
  C      -2.072793      2.437522      8.760609
  C      -1.752508      3.563562      7.789004
  N      -2.589212      3.419119      6.597310
  H       0.194460     -0.162606      5.901320
  H      -0.989347     -1.190490      6.716226
  H      -0.121045      1.669282      7.357419
  H      -0.161625      0.283056      8.471929
  H      -1.949610      4.529022      8.281079
  H      -0.679745      3.568245      7.523077
  H      -3.091490      2.576333      9.147305
  H      -1.365892      2.413332      9.608954
  H      -4.799112     -0.703597      8.617125
  H      -4.667532      0.952349      9.244723
  H      -2.492432     -0.860439      8.104534
  H      -2.519723     -0.056662      9.689150
  C      -4.038307      0.680328     -2.843861
  C      -4.956336      0.430546     -1.678160
  O      -6.172805      0.404559     -1.819997
  C      -4.379584      0.162470     -0.304991
  C      -5.181750     -0.571915      0.565269
  C      -4.764981     -0.902575      1.859904
  O      -5.591576     -1.614337      2.639954
  C      -3.487825     -0.454684      2.315905
  C      -3.079902     -0.782168      3.677241
  O      -3.801646     -1.480098      4.420908
  C      -1.721939     -0.372741      4.239587
  C      -2.692171      0.312046      1.434769
  C      -3.108382      0.611173      0.145031
  O      -2.342641      1.364149     -0.702612
  C      -8.575405      9.620611      4.219769
  C      -8.473683      8.218901      3.697378
  O      -9.292338      7.806897      2.851850
  C      -7.425564      7.309611      4.199843
  C      -6.399361      7.748997      5.053014
  C      -5.423877      6.880142      5.532346
  O      -4.418378      7.296290      6.360222
  C      -5.500962      5.504161      5.199334
  C      -4.611299      4.459144      5.739572
  O      -5.050061      3.306824      5.844889
  C      -3.167851      4.666980      6.118588
  C      -6.525232      5.060347      4.351802
  C      -7.469283      5.938623      3.820176
  O      -8.416138      5.461103      2.994616
  C     -11.800491      5.245511      4.592395
  C     -10.641780      5.697416      5.449578
  O     -10.493400      6.892142      5.692986
  C      -9.672246      4.698459      6.017385
  C      -8.850063      5.180025      7.041928
  C      -7.874300      4.393745      7.648328
  O      -7.109047      4.943618      8.613068
  C      -7.676346      3.057705      7.183780
  C      -6.524848      2.308947      7.692846
  O      -5.879195      2.733781      8.671651
  C      -6.044497      1.027763      6.982815
  C      -8.506235      2.571083      6.161123
  C      -9.499943      3.355971      5.579631
  O     -10.209080      2.749675      4.584419
  H      -3.680698      1.720819     -2.813418
  H      -4.596011      0.517452     -3.772839
  H      -3.145304      0.042523     -2.802159
  H      -6.163776     -0.897185      0.220039
  H      -5.096904     -1.722596      3.516814
  H      -1.206425     -1.334402      4.411595
  H      -1.095759      0.197794      3.540864
  H      -1.725226      0.692618      1.768544
  H      -1.500459      1.580253     -0.262908
  H      -8.748737      9.596656      5.306690
  H      -7.647086     10.183749      4.042819
  H      -9.411530     10.128462      3.728598
  H      -6.361239      8.798578      5.351252
  H      -4.535705      8.244394      6.554361
  H      -2.634478      5.100593      5.248942
  H      -3.128833      5.445969      6.898297
  H      -6.590179      4.001529      4.104724
  H      -8.950516      6.285520      2.724328
  H     -11.448052      5.043513      3.564386
  H     -12.293019      4.345484      4.990026
  H     -12.528143      6.061806      4.522230
  H      -8.977706      6.213785      7.363261
  H      -6.494466      4.200603      8.905831
  H      -6.289221      1.091371      5.917503
  H      -6.611366      0.172189      7.397599
  H      -8.380880      1.558518      5.777182
  H     -10.778535      3.392308      4.125056
  N      -3.813536      1.730402      4.316930
  H      -4.254381      1.885421      3.408371
94
Coordinates from ORCA-job orca E -6660.412834131242
  N      -1.765509      0.392140      5.516004
  Mo     -3.222246      1.657521      5.962028
  N      -4.597595      0.805380      7.096681
  C      -4.292291      0.224034      8.407962
  C      -2.799954      0.032602      8.582012
  N      -2.062860      1.175139      7.998509
  C      -0.680621      0.802210      7.652479
  C      -0.722116     -0.077753      6.426757
  C      -2.119783      2.417667      8.791768
  C      -1.788302      3.572325      7.859119
  N      -2.587963      3.448664      6.639331
  H       0.257597     -0.060155      5.919474
  H      -0.919265     -1.135035      6.682806
  H      -0.127396      1.721335      7.422687
  H      -0.175492      0.304110      8.498003
  H      -2.013761      4.521122      8.370299
  H      -0.708611      3.598540      7.624083
  H      -3.150064      2.535558      9.154624
  H      -1.436048      2.373417      9.657592
  H      -4.793347     -0.755456      8.506682
  H      -4.702452      0.879606      9.190976
  H      -2.477619     -0.867120      8.042239
  H      -2.541196     -0.101903      9.646206
  C      -4.255790      0.570346     -2.801994
  C      -5.113098      0.284275     -1.599106
  O      -6.331147      0.195995     -1.691436
  C      -4.469249      0.053580     -0.248902
  C      -5.200360     -0.710608      0.657196
  C      -4.717134     -1.009946      1.936887
  O      -5.474212     -1.755882      2.753730
  C      -3.447736     -0.495044      2.339423
  C      -2.978442     -0.782529      3.688905
  O      -3.642003     -1.505227      4.464597
  C      -1.637991     -0.272823      4.212472
  C      -2.724054      0.299231      1.420716
  C      -3.204027      0.565401      0.146138
  O      -2.508770      1.346439     -0.736103
  C      -8.557340      9.688600      4.332820
  C      -8.434101      8.308440      3.761371
  O      -9.231254      7.925651      2.881589
  C      -7.393087      7.386786      4.256728
  C      -6.392896      7.803605      5.151498
  C      -5.424134      6.925247      5.627436
  O      -4.443842      7.319110      6.495875
  C      -5.484253      5.560659      5.248187
  C      -4.602020      4.503157      5.778990
  O      -5.043788      3.350988      5.857882
  C      -3.157369      4.702619      6.168305
  C      -6.482575      5.138458      4.360745
  C      -7.416899      6.028429      3.830605
  O      -8.333845      5.571225      2.961874
  C     -11.744020      5.245642      4.452229
  C     -10.615076      5.686880      5.354140
  O     -10.489274      6.875353      5.637594
  C      -9.654474      4.680901      5.923572
  C      -8.872555      5.138252      6.989737
  C      -7.911545      4.342084      7.606770
  O      -7.187701      4.869987      8.614316
  C      -7.684669      3.022100      7.109927
  C      -6.542263      2.267581      7.632736
  O      -5.925771      2.672667      8.638391
  C      -6.026903      1.013467      6.897990
  C      -8.474049      2.559937      6.044539
  C      -9.453944      3.354202      5.451848
  O     -10.119937      2.773396      4.412627
  H      -3.945738      1.626298     -2.789604
  H      -4.842455      0.376513     -3.706912
  H      -3.332975     -0.025030     -2.795171
  H      -6.178492     -1.085054      0.353425
  H      -4.931684     -1.838052      3.606451
  H      -1.041894     -1.192787      4.350405
  H      -1.081291      0.360132      3.509078
  H      -1.764259      0.728146      1.712238
  H      -1.660236      1.604417     -0.332909
  H      -8.762071      9.621072      5.412310
  H      -7.627049     10.261747      4.205045
  H      -9.381761     10.211557      3.837753
  H      -6.370190      8.842807      5.485643
  H      -4.573223      8.259165      6.719052
  H      -2.621094      5.135868      5.300410
  H      -3.113677      5.477118      6.951259
  H      -6.534089      4.087910      4.078206
  H      -8.863943      6.401476      2.699429
  H     -11.361116      5.075631      3.429554
  H     -12.235947      4.329610      4.811958
  H     -12.479598      6.055036      4.384547
  H      -9.021425      6.160839      7.336762
  H      -6.579585      4.123180      8.910602
  H      -6.244175      1.107978      5.828916
  H      -6.592881      0.139011      7.271759
  H      -8.325227      1.561365      5.633472
  H     -10.678795      3.424950      3.952876
  N      -3.762078      1.794317      4.312636
  H      -4.143797      1.927653      3.374521
94
Coordinates from ORCA-job orca E -6660.414237433070
  N      -1.712357      0.455416      5.497890
  Mo     -3.191147      1.692817      5.955850
  N      -4.585769      0.805686      7.034364
  C      -4.301535      0.190295      8.334994
  C      -2.809962      0.011062      8.529472
  N      -2.079581      1.178355      7.984752
  C      -0.682322      0.833376      7.665539
  C      -0.680769     -0.018487      6.418314
  C      -2.169938      2.399721      8.810557
  C      -1.829278      3.582075      7.917301
  N      -2.590650      3.478446      6.669847
  H       0.308725      0.027599      5.932363
  H      -0.864841     -1.084327      6.648525
  H      -0.137986      1.766398      7.473853
  H      -0.195130      0.322674      8.513580
  H      -2.084884      4.513736      8.445457
  H      -0.743984      3.630438      7.714107
  H      -3.210322      2.497169      9.150413
  H      -1.508471      2.334693      9.692020
  H      -4.792005     -0.797927      8.391537
  H      -4.736565      0.814647      9.129813
  H      -2.468653     -0.870672      7.971623
  H      -2.563588     -0.144139      9.593540
  C      -4.393332      0.421593     -2.780569
  C      -5.203780      0.122818     -1.548814
  O      -6.420422     -0.005716     -1.603051
  C      -4.513960     -0.065463     -0.214106
  C      -5.194704     -0.838325      0.722821
  C      -4.667880     -1.101944      1.993456
  O      -5.377031     -1.860889      2.840417
  C      -3.406854     -0.536410      2.354078
  C      -2.892516     -0.778025      3.695470
  O      -3.501260     -1.519604      4.499082
  C      -1.572920     -0.181581      4.182029
  C      -2.733752      0.264714      1.403200
  C      -3.255343      0.493007      0.137766
  O      -2.607959      1.279781     -0.775150
  C      -8.555049      9.754381      4.445137
  C      -8.406692      8.396499      3.827891
  O      -9.177062      8.041386      2.913099
  C      -7.371506      7.464765      4.315897
  C      -6.392416      7.858813      5.244268
  C      -5.428105      6.971083      5.711790
  O      -4.469054      7.340496      6.614538
  C      -5.472458      5.619607      5.287655
  C      -4.597702      4.548603      5.806975
  O      -5.044644      3.398713      5.863347
  C      -3.150882      4.738143      6.204946
  C      -6.449928      5.219385      4.368405
  C      -7.379080      6.120423      3.847244
  O      -8.278192      5.683635      2.949718
  C     -11.723702      5.268035      4.378774
  C     -10.612234      5.689829      5.312039
  O     -10.502242      6.869514      5.635047
  C      -9.651481      4.675034      5.865643
  C      -8.898343      5.105003      6.963331
  C      -7.943733      4.298449      7.577016
  O      -7.247472      4.803230      8.615115
  C      -7.693243      2.996147      7.045039
  C      -6.555576      2.234192      7.569501
  O      -5.970235      2.606898      8.605827
  C      -6.012017      1.007343      6.809210
  C      -8.452896      2.561784      5.946886
  C      -9.425654      3.366137      5.355945
  O     -10.059236      2.812399      4.282194
  H      -4.116616      1.486693     -2.788892
  H      -5.001307      0.198832     -3.664574
  H      -3.452174     -0.144331     -2.797142
  H      -6.167701     -1.249244      0.451622
  H      -4.804030     -1.916781      3.676880
  H      -0.906647     -1.057217      4.284201
  H      -1.090583      0.502571      3.471965
  H      -1.779202      0.726774      1.660835
  H      -1.756955      1.569216     -0.399423
  H      -8.792048      9.645761      5.514749
  H      -7.624700     10.336169      4.367034
  H      -9.367417     10.291127      3.944930
  H      -6.383198      8.886936      5.611720
  H      -4.609927      8.271198      6.867831
  H      -2.612182      5.167779      5.336724
  H      -3.100254      5.509348      6.989793
  H      -6.491305      4.177232      4.054507
  H      -8.814868      6.516249      2.708986
  H     -11.325300      5.136135      3.356369
  H     -12.210652      4.335904      4.701578
  H     -12.466636      6.071954      4.327742
  H      -9.065100      6.114947      7.338422
  H      -6.634393      4.055693      8.899255
  H      -6.203239      1.132587      5.738303
  H      -6.577604      0.116863      7.143745
  H      -8.284951      1.578724      5.506783
  H     -10.612390      3.473228      3.829378
  N      -3.713258      1.856397      4.302304
  H      -4.023042      1.961772      3.334426
94
Coordinates from ORCA-job orca E -6660.415468596630
  N      -1.658946      0.520702      5.479585
  Mo     -3.160976      1.729230      5.945696
  N      -4.574465      0.804405      6.964334
  C      -4.310146      0.154547      8.252694
  C      -2.819793     -0.011542      8.468257
  N      -2.098673      1.182836      7.965040
  C      -0.685989      0.865511      7.675066
  C      -0.642331      0.039809      6.410007
  C      -2.229486      2.380352      8.823764
  C      -1.885732      3.593708      7.974829
  N      -2.603397      3.508737      6.698493
  H       0.356606      0.110425      5.946704
  H      -0.815796     -1.033436      6.615708
  H      -0.150652      1.810449      7.519693
  H      -0.217096      0.342553      8.525312
  H      -2.180258      4.504457      8.519347
  H      -0.796107      3.671740      7.807928
  H      -3.279623      2.450752      9.139457
  H      -1.590269      2.296148      9.719856
  H      -4.790000     -0.840503      8.267567
  H      -4.768711      0.748668      9.057573
  H      -2.457782     -0.873076      7.892403
  H      -2.586737     -0.188830      9.531556
  C      -4.509099      0.258896     -2.759038
  C      -5.275210     -0.033684     -1.497956
  O      -6.489075     -0.195400     -1.514726
  C      -4.543729     -0.178886     -0.179425
  C      -5.179750     -0.950455      0.789259
  C      -4.612895     -1.179307      2.049121
  O      -5.276532     -1.946416      2.926217
  C      -3.359984     -0.571987      2.366868
  C      -2.808100     -0.770111      3.700252
  O      -3.370829     -1.520547      4.528305
  C      -1.512371     -0.097103      4.155474
  C      -2.730325      0.225960      1.384133
  C      -3.288736      0.415061      0.127581
  O      -2.681524      1.194425     -0.818533
  C      -8.564331      9.813349      4.538178
  C      -8.397562      8.472708      3.887624
  O      -9.158027      8.132039      2.959535
  C      -7.362284      7.535711      4.364854
  C      -6.405700      7.906867      5.326209
  C      -5.446596      7.010350      5.787033
  O      -4.512229      7.353652      6.725910
  C      -5.472368      5.673758      5.318361
  C      -4.603882      4.590148      5.825896
  O      -5.053544      3.442330      5.857590
  C      -3.156873      4.772264      6.236726
  C      -6.426765      5.295865      4.366592
  C      -7.350033      6.207761      3.853186
  O      -8.223338      5.796663      2.917974
  C     -11.696247      5.320660      4.338726
  C     -10.602462      5.710238      5.306796
  O     -10.507190      6.875989      5.680555
  C      -9.641297      4.681199      5.833424
  C      -8.912313      5.071608      6.961908
  C      -7.965818      4.245679      7.562529
  O      -7.293674      4.710442      8.634936
  C      -7.698475      2.966550      6.985724
  C      -6.567112      2.192301      7.505106
  O      -6.003980      2.534018      8.564055
  C      -5.997018      0.997968      6.713846
  C      -8.431685      2.572565      5.855456
  C      -9.395776      3.395048      5.276165
  O     -10.002739      2.881431      4.167231
  H      -4.257383      1.329509     -2.795305
  H      -5.138405      0.005800     -3.619669
  H      -3.556245     -0.286198     -2.794425
  H      -6.148511     -1.391215      0.551752
  H      -4.675538     -1.984287      3.743119
  H      -0.784875     -0.925629      4.225424
  H      -1.105447      0.626090      3.437662
  H      -1.777445      0.710353      1.606634
  H      -1.827081      1.508391     -0.471015
  H      -8.814267      9.675685      5.601610
  H      -7.637534     10.403483      4.487404
  H      -9.374291     10.356979      4.041501
  H      -6.413111      8.922160      5.727745
  H      -4.666549      8.273447      7.009270
  H      -2.613618      5.198152      5.369485
  H      -3.103873      5.540730      7.023321
  H      -6.454076      4.263859      4.018828
  H      -8.753183      6.635788      2.685689
  H     -11.282666      5.239354      3.316885
  H     -12.177276      4.370028      4.612498
  H     -12.446471      6.119012      4.313256
  H      -9.093135      6.064804      7.373461
  H      -6.684433      3.953625      8.901635
  H      -6.165016      1.155963      5.643418
  H      -6.559652      0.091405      7.008412
  H      -8.249163      1.608816      5.379616
  H     -10.547852      3.558297      3.729063
  N      -3.657262      1.918915      4.285640
  H      -3.883046      1.994885      3.291434
94
Coordinates from ORCA-job orca E -6660.416513641541
  N      -1.606783      0.596156      5.458346
  Mo     -3.130053      1.773316      5.935343
  N      -4.558842      0.807334      6.893070
  C      -4.311165      0.118721      8.164738
  C      -2.822205     -0.035385      8.399157
  N      -2.110461      1.186012      7.942408
  C      -0.684486      0.895443      7.677591
  C      -0.603208      0.101840      6.393365
  C      -2.282660      2.355397      8.835049
  C      -1.938973      3.601725      8.035589
  N      -2.612116      3.540844      6.732688
  H       0.403511      0.197005      5.951572
  H      -0.766484     -0.978568      6.568916
  H      -0.157616      1.850492      7.559653
  H      -0.230845      0.355539      8.525078
  H      -2.273153      4.488127      8.597447
  H      -0.846729      3.709784      7.906667
  H      -3.341320      2.396404      9.125892
  H      -1.664570      2.251716      9.743704
  H      -4.779712     -0.881439      8.137004
  H      -4.790168      0.681058      8.980524
  H      -2.439702     -0.873692      7.803310
  H      -2.601990     -0.239257      9.460102
  C      -4.638984      0.075827     -2.721098
  C      -5.360521     -0.197679     -1.429866
  O      -6.570774     -0.384509     -1.405446
  C      -4.586907     -0.293643     -0.130946
  C      -5.177051     -1.052377      0.876135
  C      -4.567516     -1.239133      2.122531
  O      -5.187320     -2.000006      3.037201
  C      -3.320599     -0.595561      2.387794
  C      -2.726541     -0.747379      3.709826
  O      -3.236800     -1.503410      4.564948
  C      -1.457589     -0.000129      4.126211
  C      -2.736514      0.188721      1.366431
  C      -3.334618      0.331438      0.121582
  O      -2.769756      1.091893     -0.865052
  C      -8.568294      9.882656      4.671128
  C      -8.384790      8.565636      3.977565
  O      -9.118357      8.261360      3.016090
  C      -7.354744      7.616138      4.442434
  C      -6.414787      7.960547      5.430348
  C      -5.458470      7.054564      5.877138
  O      -4.540964      7.371479      6.842290
  C      -5.468294      5.734563      5.363721
  C      -4.605169      4.636552      5.853481
  O      -5.057674      3.491029      5.856123
  C      -3.158502      4.809034      6.275461
  C      -6.405757      5.381953      4.386282
  C      -7.328535      6.304436      3.890293
  O      -8.192128      5.915571      2.936201
  C     -11.650443      5.346563      4.240221
  C     -10.581333      5.711872      5.244533
  O     -10.500405      6.866547      5.654354
  C      -9.627464      4.672241      5.763822
  C      -8.924886      5.033712      6.918527
  C      -7.989429      4.193457      7.516671
  O      -7.342032      4.627283      8.617078
  C      -7.704951      2.932498      6.910185
  C      -6.579512      2.152336      7.431686
  O      -6.042448      2.469204      8.511746
  C      -5.977548      0.990858      6.616134
  C      -8.411288      2.567483      5.753983
  C      -9.365585      3.402440      5.177267
  O      -9.948499      2.918198      4.041926
  H      -4.407247      1.149294     -2.791234
  H      -5.290196     -0.208876     -3.555081
  H      -3.678598     -0.454298     -2.772691
  H      -6.143287     -1.518496      0.680013
  H      -4.563193     -2.009288      3.835197
  H      -0.671764     -0.775366      4.159765
  H      -1.133096      0.756938      3.402320
  H      -1.784002      0.691107      1.545494
  H      -1.910504      1.429469     -0.552995
  H      -8.847554      9.708263      5.721706
  H      -7.639825     10.472172      4.666947
  H      -9.363731     10.445319      4.172163
  H      -6.433409      8.962571      5.863607
  H      -4.706063      8.279882      7.154540
  H      -2.610560      5.233212      5.410515
  H      -3.103967      5.573628      7.065233
  H      -6.423314      4.360853      4.006969
  H      -8.734588      6.755162      2.734714
  H     -11.213136      5.300247      3.225948
  H     -12.130913      4.384611      4.472532
  H     -12.404712      6.141246      4.222498
  H      -9.118201      6.014397      7.353506
  H      -6.737356      3.863399      8.873485
  H      -6.122784      1.179679      5.547523
  H      -6.535428      0.069118      6.870627
  H      -8.214872      1.617857      5.255552
  H     -10.486321      3.606418      3.612467
  N      -3.600521      1.994361      4.270203
  H      -3.748590      2.049734      3.259194
94
Coordinates from ORCA-job orca E -6660.417315240499
  N      -1.567642      0.667558      5.433859
  Mo     -3.109169      1.813848      5.919647
  N      -4.548298      0.813024      6.826717
  C      -4.313980      0.087602      8.080192
  C      -2.827041     -0.058070      8.330183
  N      -2.123660      1.185528      7.918179
  C      -0.688450      0.919412      7.674391
  C      -0.574870      0.157683      6.372152
  C      -2.334350      2.328657      8.838187
  C      -1.991583      3.602863      8.083377
  N      -2.620106      3.565043      6.756686
  H       0.438218      0.275392      5.950565
  H      -0.728405     -0.928471      6.516675
  H      -0.170811      1.883108      7.589875
  H      -0.245348      0.363096      8.516746
  H      -2.362819      4.466709      8.657005
  H      -0.898177      3.736277      7.992404
  H      -3.399778      2.344442      9.105488
  H      -1.735298      2.209943      9.757580
  H      -4.773110     -0.915066      8.014812
  H      -4.808601      0.621214      8.905957
  H      -2.427150     -0.873946      7.715352
  H      -2.617490     -0.288728      9.387728
  C      -4.737671     -0.086469     -2.678389
  C      -5.421939     -0.345753     -1.363990
  O      -6.629164     -0.544234     -1.303759
  C      -4.614094     -0.400661     -0.084140
  C      -5.164965     -1.145560      0.955128
  C      -4.518839     -1.296658      2.187485
  O      -5.100688     -2.050304      3.132655
  C      -3.278165     -0.624600      2.406792
  C      -2.648913     -0.731835      3.717492
  O      -3.112636     -1.485662      4.599618
  C      -1.414870      0.090271      4.095794
  C      -2.734182      0.145389      1.353072
  C      -3.365425      0.248175      0.120619
  O      -2.837643      0.990897     -0.899257
  C      -8.577980      9.934403      4.788605
  C      -8.379048      8.638328      4.060343
  O      -9.110816      8.349599      3.092815
  C      -7.345875      7.684152      4.507478
  C      -6.419299      8.004564      5.515855
  C      -5.464776      7.090284      5.948949
  O      -4.561812      7.383788      6.935383
  C      -5.461863      5.785216      5.398242
  C      -4.604526      4.674151      5.872010
  O      -5.061365      3.530645      5.849454
  C      -3.157398      4.837173      6.300227
  C      -6.384519      5.456894      4.398680
  C      -7.305398      6.389473      3.918078
  O      -8.155126      6.025194      2.941725
  C     -11.616641      5.378191      4.168241
  C     -10.568278      5.719570      5.202316
  O     -10.500854      6.863030      5.644861
  C      -9.621464      4.669884      5.714611
  C      -8.946906      5.002669      6.894199
  C      -8.018493      4.152017      7.488657
  O      -7.395592      4.562234      8.611709
  C      -7.712427      2.909480      6.853196
  C      -6.590889      2.121592      7.371980
  O      -6.086444      2.394383      8.479851
  C      -5.963057      0.994160      6.529020
  C      -8.391354      2.573389      5.671959
  C      -9.337992      3.418892      5.098186
  O      -9.891078      2.965837      3.935123
  H      -4.519507      0.988098     -2.772721
  H      -5.407459     -0.391973     -3.489921
  H      -3.773386     -0.607633     -2.745764
  H      -6.128448     -1.631083      0.795380
  H      -4.455985     -2.036849      3.912146
  H      -0.573668     -0.625053      4.095820
  H      -1.174544      0.874174      3.368382
  H      -1.783519      0.663152      1.494100
  H      -1.975634      1.348532     -0.618842
  H      -8.861491      9.729615      5.832532
  H      -7.654776     10.531934      4.805715
  H      -9.375488     10.503599      4.300411
  H      -6.448965      8.993217      5.978229
  H      -4.735460      8.282224      7.270795
  H      -2.605164      5.256682      5.436142
  H      -3.100085      5.600851      7.090608
  H      -6.392459      4.447072      3.990028
  H      -8.695242      6.869658      2.754661
  H     -11.158950      5.360731      3.162044
  H     -12.099355      4.409044      4.363790
  H     -12.372443      6.171512      4.156900
  H      -9.155195      5.969842      7.351884
  H      -6.784459      3.798648      8.855876
  H      -6.089658      1.219794      5.465223
  H      -6.518623      0.059835      6.739923
  H      -8.177231      1.639662      5.151146
  H     -10.421104      3.665017      3.513478
  N      -3.556140      2.064007      4.250488
  H      -3.648419      2.111839      3.231794
94
Coordinates from ORCA-job orca E -6660.417960965735
  N      -1.550047      0.732312      5.408774
  Mo     -3.104666      1.847435      5.908028
  N      -4.541198      0.817623      6.790180
  C      -4.308962      0.064034      8.026834
  C      -2.822321     -0.073621      8.280019
  N      -2.132031      1.186505      7.900175
  C      -0.692771      0.945178      7.662533
  C      -0.560934      0.209319      6.345161
  C      -2.373828      2.309391      8.837427
  C      -2.039246      3.604299      8.114979
  N      -2.631006      3.580500      6.770731
  H       0.454897      0.345134      5.935577
  H      -0.705530     -0.880649      6.463692
  H      -0.187924      1.917294      7.598951
  H      -0.247209      0.378126      8.496530
  H      -2.443576      4.449745      8.693366
  H      -0.946710      3.760854      8.053848
  H      -3.442844      2.303506      9.090639
  H      -1.785642      2.185349      9.763156
  H      -4.760192     -0.939915      7.934709
  H      -4.811274      0.574304      8.862649
  H      -2.411732     -0.870329      7.647533
  H      -2.614056     -0.326657      9.332844
  C      -4.802510     -0.212574     -2.646138
  C      -5.459382     -0.468149     -1.316773
  O      -6.660777     -0.692407     -1.233619
  C      -4.628901     -0.490348     -0.051162
  C      -5.143696     -1.236575      1.005911
  C      -4.471408     -1.360167      2.226851
  O      -5.015883     -2.121325      3.188766
  C      -3.246457     -0.653545      2.418411
  C      -2.594617     -0.723967      3.720633
  O      -3.008951     -1.490807      4.615208
  C      -1.400845      0.170184      4.065926
  C      -2.739592      0.117780      1.348150
  C      -3.392894      0.189832      0.124989
  O      -2.899294      0.932186     -0.912161
  C      -8.568416      9.986861      4.867873
  C      -8.362618      8.703499      4.119024
  O      -9.076353      8.436576      3.132230
  C      -7.338391      7.738357      4.562775
  C      -6.422426      8.035774      5.587413
  C      -5.474299      7.110530      6.011453
  O      -4.579885      7.383164      7.011696
  C      -5.467771      5.816899      5.434014
  C      -4.613748      4.695927      5.891665
  O      -5.075238      3.553761      5.856735
  C      -3.162376      4.853203      6.310383
  C      -6.382237      5.510544      4.419929
  C      -7.295749      6.455470      3.949603
  O      -8.138370      6.113565      2.958779
  C     -11.576339      5.408134      4.106405
  C     -10.550355      5.726897      5.169616
  O     -10.492369      6.861217      5.636472
  C      -9.612323      4.667950      5.678734
  C      -8.963944      4.975293      6.879577
  C      -8.045760      4.113384      7.473583
  O      -7.453560      4.494952      8.623043
  C      -7.720866      2.888014      6.815132
  C      -6.604155      2.096388      7.337083
  O      -6.111219      2.360305      8.452492
  C      -5.953961      0.992563      6.480300
  C      -8.375053      2.575856      5.613277
  C      -9.312933      3.431699      5.040212
  O      -9.843574      3.004362      3.856865
  H      -4.607775      0.864815     -2.757871
  H      -5.480226     -0.541076     -3.442001
  H      -3.829646     -0.716071     -2.723197
  H      -6.097584     -1.747408      0.868939
  H      -4.357513     -2.088336      3.953979
  H      -0.507364     -0.477738      4.027101
  H      -1.253076      0.974015      3.336216
  H      -1.798093      0.658440      1.466512
  H      -2.042457      1.314548     -0.649509
  H      -8.873399      9.765488      5.902272
  H      -7.642094     10.578334      4.913650
  H      -9.352506     10.570223      4.374634
  H      -6.454105      9.015313      6.068682
  H      -4.754479      8.275798      7.361716
  H      -2.612680      5.260363      5.439545
  H      -3.095306      5.622330      7.094855
  H      -6.388167      4.509352      3.990634
  H      -8.674668      6.962804      2.784648
  H     -11.096526      5.413472      3.110373
  H     -12.064459      4.435246      4.267278
  H     -12.331061      6.202526      4.096481
  H      -9.185776      5.929940      7.356782
  H      -6.850587      3.724476      8.866150
  H      -6.071283      1.240155      5.420353
  H      -6.504209      0.049274      6.664557
  H      -8.146669      1.655105      5.075809
  H     -10.366751      3.713068      3.442344
  N      -3.540880      2.117403      4.237749
  H      -3.603604      2.162595      3.216503
94
Coordinates from ORCA-job orca E -6660.418394816191
  N      -1.537862      0.786840      5.385587
  Mo     -3.101852      1.882060      5.890577
  N      -4.541110      0.833679      6.748096
  C      -4.318708      0.058235      7.971666
  C      -2.833370     -0.078503      8.233398
  N      -2.145808      1.189550      7.882340
  C      -0.704714      0.963560      7.651972
  C      -0.556783      0.249502      6.323983
  C      -2.409220      2.296596      8.831820
  C      -2.078091      3.607748      8.137045
  N      -2.632370      3.597248      6.777335
  H       0.462857      0.397540      5.928240
  H      -0.698458     -0.842425      6.420856
  H      -0.208435      1.941097      7.606079
  H      -0.259250      0.387431      8.479865
  H      -2.512365      4.437320      8.716580
  H      -0.986844      3.782471      8.106597
  H      -3.481040      2.276919      9.072221
  H      -1.831519      2.166339      9.763254
  H      -4.764452     -0.945663      7.856677
  H      -4.830990      0.549880      8.812818
  H      -2.415318     -0.861631      7.588591
  H      -2.631127     -0.350897      9.282730
  C      -4.830948     -0.370255     -2.630317
  C      -5.466376     -0.612648     -1.288023
  O      -6.660385     -0.866189     -1.185858
  C      -4.619797     -0.595557     -0.033267
  C      -5.104266     -1.336786      1.041652
  C      -4.414112     -1.424279      2.255687
  O      -4.926961     -2.185127      3.235708
  C      -3.206263     -0.683784      2.422138
  C      -2.540595     -0.715355      3.718506
  O      -2.921576     -1.483345      4.626181
  C      -1.386278      0.239793      4.038232
  C      -2.729426      0.080494      1.333370
  C      -3.398194      0.115886      0.117009
  O      -2.933363      0.851785     -0.937921
  C      -8.556198     10.036826      4.992896
  C      -8.359610      8.769485      4.215555
  O      -9.082628      8.527110      3.228840
  C      -7.332926      7.793886      4.631966
  C      -6.412067      8.072238      5.657570
  C      -5.462481      7.139500      6.061898
  O      -4.565847      7.394662      7.064896
  C      -5.458248      5.856327      5.461896
  C      -4.606694      4.725791      5.899377
  O      -5.073997      3.586996      5.850387
  C      -3.152274      4.872965      6.312289
  C      -6.376666      5.568326      4.446097
  C      -7.292220      6.520917      3.995785
  O      -8.136429      6.193104      3.002092
  C     -11.571939      5.433609      4.065193
  C     -10.561118      5.737279      5.146950
  O     -10.510367      6.864702      5.631452
  C      -9.626238      4.672244      5.648352
  C      -8.996605      4.955841      6.864749
  C      -8.079792      4.086836      7.450624
  O      -7.503280      4.447036      8.614715
  C      -7.737303      2.879766      6.768871
  C      -6.620415      2.086906      7.288506
  O      -6.150355      2.326078      8.419269
  C      -5.949627      1.005497      6.419686
  C      -8.375270      2.589400      5.552473
  C      -9.312114      3.451869      4.987216
  O      -9.827271      3.047880      3.788972
  H      -4.660000      0.708330     -2.765831
  H      -5.511304     -0.728457     -3.411025
  H      -3.848875     -0.855458     -2.709218
  H      -6.046777     -1.872887      0.924495
  H      -4.261278     -2.124549      3.992175
  H      -0.452498     -0.345829      3.967894
  H      -1.316117      1.055680      3.310926
  H      -1.798821      0.643925      1.430093
  H      -2.083821      1.259992     -0.691111
  H      -8.857455      9.793796      6.023564
  H      -7.627142     10.623366      5.047464
  H      -9.339879     10.634378      4.516168
  H      -6.442415      9.042538      6.157502
  H      -4.738805      8.281940      7.429115
  H      -2.603899      5.265293      5.434205
  H      -3.072242      5.648018      7.089500
  H      -6.384659      4.574423      4.000135
  H      -8.672094      7.045832      2.839939
  H     -11.078383      5.456593      3.076211
  H     -12.060959      4.457488      4.201361
  H     -12.328005      6.226831      4.058474
  H      -9.229852      5.898100      7.360778
  H      -6.890595      3.680492      8.844132
  H      -6.052974      1.275364      5.363656
  H      -6.496656      0.055162      6.574663
  H      -8.134090      1.682299      4.998010
  H     -10.350007      3.762806      3.384527
  N      -3.525078      2.170018      4.219284
  H      -3.571209      2.217363      3.197793
94
Coordinates from ORCA-job orca E -6660.418804823172
  N      -1.531856      0.857601      5.349108
  Mo     -3.109982      1.925630      5.867871
  N      -4.545792      0.847567      6.692733
  C      -4.328471      0.042974      7.896781
  C      -2.843181     -0.088894      8.165452
  N      -2.163015      1.190860      7.853079
  C      -0.719461      0.989546      7.625456
  C      -0.553590      0.307927      6.283908
  C      -2.447410      2.272036      8.823985
  C      -2.127336      3.605434      8.166925
  N      -2.648069      3.617510      6.795437
  H       0.467829      0.476373      5.901116
  H      -0.686333     -0.786535      6.354160
  H      -0.238128      1.975389      7.603136
  H      -0.268717      0.402082      8.442577
  H      -2.593534      4.411213      8.755134
  H      -1.039276      3.802914      8.166675
  H      -3.520802      2.233306      9.054731
  H      -1.876535      2.128337      9.757521
  H      -4.762833     -0.962072      7.752153
  H      -4.853498      0.505867      8.746354
  H      -2.415263     -0.851674      7.502498
  H      -2.645580     -0.388321      9.208400
  C      -4.849892     -0.578400     -2.618474
  C      -5.458160     -0.832592     -1.265906
  O      -6.638302     -1.137048     -1.145297
  C      -4.600141     -0.751854     -0.021363
  C      -5.037436     -1.494906      1.072212
  C      -4.330460     -1.525289      2.279747
  O      -4.794168     -2.294108      3.277790
  C      -3.158521     -0.723451      2.419337
  C      -2.478923     -0.696727      3.708605
  O      -2.812627     -1.464982      4.634510
  C      -1.377623      0.330151      3.995961
  C      -2.729033      0.039356      1.309600
  C      -3.412205      0.018645      0.100996
  O      -2.993703      0.753918     -0.973689
  C      -8.545647     10.107414      5.106889
  C      -8.349291      8.851160      4.311836
  O      -9.068559      8.625550      3.318321
  C      -7.333153      7.861948      4.720378
  C      -6.416845      8.115414      5.756277
  C      -5.472692      7.170707      6.146225
  O      -4.578895      7.403820      7.157243
  C      -5.470551      5.900064      5.520058
  C      -4.619127      4.760405      5.932174
  O      -5.084720      3.623255      5.856128
  C      -3.162437      4.899083      6.340470
  C      -6.386624      5.636497      4.495157
  C      -7.295364      6.602056      4.059443
  O      -8.133429      6.301097      3.052446
  C     -11.546085      5.486861      4.026600
  C     -10.553627      5.769389      5.130692
  O     -10.519222      6.883145      5.647141
  C      -9.624903      4.694723      5.621363
  C      -9.022094      4.944138      6.858277
  C      -8.112891      4.062031      7.437038
  O      -7.568988      4.389582      8.625640
  C      -7.748983      2.877796      6.725877
  C      -6.637193      2.073147      7.240303
  O      -6.177227      2.285775      8.380450
  C      -5.951208      1.018089      6.352076
  C      -8.361984      2.621758      5.488639
  C      -9.292550      3.496101      4.931247
  O      -9.783772      3.125352      3.712589
  H      -4.729011      0.504856     -2.769399
  H      -5.521821     -0.977245     -3.386657
  H      -3.847771     -1.019868     -2.702802
  H      -5.953638     -2.078252      0.975408
  H      -4.122706     -2.188650      4.024853
  H      -0.404974     -0.182704      3.891033
  H      -1.393328      1.152683      3.273678
  H      -1.824641      0.646803      1.382581
  H      -2.162637      1.208003     -0.744821
  H      -8.859373      9.849647      6.130259
  H      -7.613891     10.687369      5.180954
  H      -9.320613     10.717365      4.631723
  H      -6.444597      9.076062      6.274600
  H      -4.749012      8.285869      7.535315
  H      -2.619732      5.286483      5.456725
  H      -3.068917      5.673044      7.116590
  H      -6.395250      4.652479      4.027814
  H      -8.661678      7.160509      2.904709
  H     -11.038038      5.538611      3.046185
  H     -12.030737      4.504661      4.129315
  H     -12.307645      6.274916      4.029242
  H      -9.271065      5.869123      7.378594
  H      -6.956099      3.621047      8.847770
  H      -6.044929      1.315526      5.302387
  H      -6.493632      0.060779      6.475289
  H      -8.104798      1.733166      4.911977
  H     -10.304136      3.848723      3.320163
  N      -3.527199      2.244583      4.200840
  H      -3.569282      2.305724      3.180351
94
Coordinates from ORCA-job orca E -6660.419157548391
  N      -1.528997      0.927283      5.305409
  Mo     -3.119049      1.977962      5.833460
  N      -4.553264      0.872778      6.622934
  C      -4.340919      0.034991      7.804314
  C      -2.856439     -0.092502      8.081504
  N      -2.185180      1.200511      7.811990
  C      -0.738338      1.023632      7.589931
  C      -0.555736      0.368014      6.238794
  C      -2.489868      2.252833      8.806086
  C      -2.176172      3.607029      8.188468
  N      -2.661469      3.644092      6.804841
  H       0.467714      0.550221      5.867439
  H      -0.684187     -0.727847      6.290116
  H      -0.271878      2.017130      7.588113
  H      -0.282889      0.428423      8.398956
  H      -2.673264      4.388950      8.783886
  H      -1.092243      3.824240      8.220841
  H      -3.564797      2.197637      9.026069
  H      -1.927027      2.090386      9.741588
  H      -4.763897     -0.969872      7.626158
  H      -4.879386      0.465435      8.662020
  H      -2.419078     -0.832118      7.398340
  H      -2.664120     -0.422318      9.116369
  C      -4.830808     -0.822626     -2.614266
  C      -5.414258     -1.088984     -1.253254
  O      -6.574065     -1.458698     -1.118915
  C      -4.554584     -0.938263     -0.015893
  C      -4.947132     -1.680866      1.094783
  C      -4.234083     -1.647925      2.299069
  O      -4.651519     -2.420137      3.314564
  C      -3.105675     -0.782048      2.415514
  C      -2.420532     -0.691790      3.698562
  O      -2.712034     -1.452939      4.645114
  C      -1.374440      0.401400      3.952823
  C      -2.721332     -0.022219      1.287493
  C      -3.408124     -0.104410      0.083605
  O      -3.031786      0.627856     -1.008927
  C      -8.534028     10.186996      5.256258
  C      -8.342676      8.946799      4.434993
  O      -9.057773      8.748507      3.432633
  C      -7.332759      7.943169      4.822517
  C      -6.418385      8.166911      5.866844
  C      -5.477690      7.209698      6.234070
  O      -4.585429      7.414545      7.252540
  C      -5.478371      5.955612      5.575388
  C      -4.626970      4.805756      5.957013
  O      -5.088933      3.669626      5.849312
  C      -3.168946      4.934216      6.366467
  C      -6.392172      5.722225      4.540813
  C      -7.296250      6.701829      4.127399
  O      -8.130050      6.432357      3.108273
  C     -11.552973      5.552342      4.014045
  C     -10.572542      5.806777      5.136014
  O     -10.542685      6.907217      5.680011
  C      -9.646142      4.721020      5.606210
  C      -9.062839      4.933792      6.859014
  C      -8.155305      4.039294      7.421815
  O      -7.632970      4.331723      8.628775
  C      -7.771189      2.882578      6.677524
  C      -6.659095      2.070878      7.180460
  O      -6.211495      2.256406      8.330101
  C      -5.956809      1.043295      6.272271
  C      -8.365018      2.663085      5.423837
  C      -9.295201      3.547735      4.882333
  O      -9.764303      3.214335      3.644634
  H      -4.772358      0.263137     -2.783388
  H      -5.484007     -1.271692     -3.370807
  H      -3.805731     -1.207764     -2.699952
  H      -5.831540     -2.313634      1.014978
  H      -3.981370     -2.263153      4.054721
  H      -0.373065     -0.047813      3.825531
  H      -1.463778      1.215569      3.227303
  H      -1.848102      0.631452      1.341514
  H      -2.225863      1.131170     -0.792990
  H      -8.856870      9.908897      6.271646
  H      -7.598489     10.757828      5.349894
  H      -9.301031     10.813424      4.789732
  H      -6.444609      9.113747      6.410006
  H      -4.752268      8.288532      7.650365
  H      -2.629803      5.320450      5.479783
  H      -3.061940      5.702008      7.146045
  H      -6.400602      4.751665      4.045985
  H      -8.655589      7.296735      2.983705
  H     -11.036201      5.633640      3.040159
  H     -12.034915      4.566076      4.084711
  H     -12.317718      6.337187      4.031608
  H      -9.325623      5.839411      7.406109
  H      -7.012066      3.565199      8.833045
  H      -6.041569      1.366780      5.229533
  H      -6.493355      0.079290      6.365091
  H      -8.091558      1.796818      4.821140
  H     -10.285402      3.946061      3.269206
  N      -3.524491      2.328914      4.169806
  H      -3.571474      2.411553      3.150934
94
Coordinates from ORCA-job orca E -6660.419448410863
  N      -1.559476      0.952081      5.273430
  Mo     -3.147735      2.008612      5.808396
  N      -4.577384      0.898577      6.595051
  C      -4.363757      0.047350      7.766504
  C      -2.879234     -0.079052      8.043257
  N      -2.211259      1.218429      7.785084
  C      -0.764809      1.045996      7.557278
  C      -0.587232      0.389741      6.205598
  C      -2.515661      2.262033      8.787252
  C      -2.197882      3.621018      8.180845
  N      -2.668350      3.664393      6.791692
  H       0.436185      0.567860      5.831673
  H      -0.722122     -0.705392      6.258541
  H      -0.300699      2.040735      7.553728
  H      -0.302942      0.452653      8.364237
  H      -2.704308      4.397003      8.776713
  H      -1.115518      3.842616      8.226490
  H      -3.591069      2.207411      9.004827
  H      -1.955556      2.089277      9.722984
  H      -4.783508     -0.957092      7.576514
  H      -4.905349      0.465508      8.628188
  H      -2.443399     -0.811516      7.351806
  H      -2.686316     -0.419450      9.074625
  C      -4.674310     -1.030265     -2.692541
  C      -5.279575     -1.292205     -1.340457
  O      -6.428503     -1.701079     -1.226765
  C      -4.457036     -1.087864     -0.084871
  C      -4.860057     -1.814313      1.032748
  C      -4.183191     -1.731826      2.255474
  O      -4.610731     -2.486104      3.280000
  C      -3.080526     -0.834198      2.379751
  C      -2.428273     -0.698322      3.674993
  O      -2.726617     -1.442902      4.633485
  C      -1.405018      0.418212      3.923796
  C      -2.686159     -0.090651      1.244719
  C      -3.336960     -0.219516      0.025205
  O      -2.949831      0.497726     -1.073755
  C      -8.504181     10.258101      5.351281
  C      -8.344640      9.015080      4.526939
  O      -9.083636      8.824475      3.540648
  C      -7.339456      7.998977      4.894018
  C      -6.401172      8.213722      5.918842
  C      -5.461832      7.247977      6.265532
  O      -4.545118      7.445083      7.263452
  C      -5.488206      5.994202      5.606661
  C      -4.634981      4.839392      5.967576
  O      -5.097215      3.702438      5.853369
  C      -3.169819      4.959452      6.360297
  C      -6.426246      5.769473      4.591769
  C      -7.330070      6.757421      4.197383
  O      -8.187724      6.496662      3.196018
  C     -11.606851      5.600586      4.085094
  C     -10.620153      5.840865      5.205343
  O     -10.600121      6.927633      5.775526
  C      -9.685918      4.751774      5.653056
  C      -9.100271      4.946841      6.907748
  C      -8.184310      4.049142      7.452068
  O      -7.661594      4.322270      8.663470
  C      -7.794210      2.909192      6.686803
  C      -6.677770      2.094997      7.173950
  O      -6.225719      2.267634      8.323677
  C      -5.982647      1.074513      6.252338
  C      -8.389398      2.707618      5.430889
  C      -9.327805      3.593899      4.907294
  O      -9.798642      3.276776      3.666204
  H      -4.651548      0.053588     -2.881546
  H      -5.292351     -1.517698     -3.454859
  H      -3.633875     -1.378043     -2.748223
  H      -5.725218     -2.472176      0.944532
  H      -3.968942     -2.285703      4.035446
  H      -0.395091     -0.012506      3.796669
  H      -1.513274      1.224265      3.192079
  H      -1.832296      0.587737      1.306954
  H      -2.165720      1.029819     -0.846355
  H      -8.807714      9.984663      6.373999
  H      -7.560696     10.818544      5.424312
  H      -9.274356     10.892511      4.901071
  H      -6.406789      9.160652      6.462334
  H      -4.693284      8.321794      7.662712
  H      -2.642244      5.335576      5.461905
  H      -3.040112      5.728013      7.134820
  H      -6.453361      4.799426      4.096404
  H      -8.710769      7.364897      3.086019
  H     -11.101073      5.714545      3.108555
  H     -12.072607      4.605350      4.136998
  H     -12.383297      6.372826      4.128880
  H      -9.367719      5.840825      7.471609
  H      -7.029191      3.560860      8.848679
  H      -6.071229      1.406145      5.212586
  H      -6.519495      0.110198      6.340761
  H      -8.111816      1.853560      4.812628
  H     -10.332244      4.007922      3.307896
  N      -3.560553      2.369526      4.149853
  H      -3.640508      2.466656      3.134416
94
Coordinates from ORCA-job orca E -6660.419692955463
  N      -1.591543      0.972534      5.241133
  Mo     -3.173059      2.038547      5.787663
  N      -4.601840      0.925694      6.566773
  C      -4.387771      0.064277      7.731105
  C      -2.903227     -0.064245      8.007875
  N      -2.234081      1.235252      7.756050
  C      -0.787056      1.061246      7.521530
  C      -0.615927      0.407964      6.167755
  C      -2.531976      2.270459      8.768874
  C      -2.209684      3.634120      8.174641
  N      -2.670398      3.686915      6.782147
  H       0.406190      0.584462      5.789490
  H      -0.753221     -0.686930      6.220600
  H      -0.321435      2.055106      7.518913
  H      -0.322392      0.466075      8.325566
  H      -2.721133      4.404250      8.774119
  H      -1.128370      3.857967      8.230046
  H      -3.607676      2.217935      8.985844
  H      -1.972559      2.084373      9.702534
  H      -4.806615     -0.938752      7.531860
  H      -4.930693      0.475440      8.595526
  H      -2.470399     -0.793595      7.312272
  H      -2.711156     -0.409530      9.037519
  C      -4.516404     -1.236311     -2.765198
  C      -5.143729     -1.501241     -1.424014
  O      -6.277116     -1.956715     -1.332432
  C      -4.365013     -1.238061     -0.150990
  C      -4.775127     -1.951758      0.972354
  C      -4.137097     -1.818784      2.211070
  O      -4.565331     -2.564380      3.241797
  C      -3.068494     -0.882150      2.343304
  C      -2.457086     -0.695654      3.651356
  O      -2.766321     -1.420587      4.621927
  C      -1.448831      0.436532      3.891701
  C      -2.666886     -0.151263      1.202618
  C      -3.278408     -0.328870     -0.030980
  O      -2.886717      0.378251     -1.134887
  C      -8.472351     10.335428      5.456892
  C      -8.344849      9.088250      4.632924
  O      -9.102723      8.906894      3.659546
  C      -7.343099      8.061641      4.980718
  C      -6.383855      8.267031      5.988176
  C      -5.445620      7.293616      6.314897
  O      -4.508061      7.483088      7.294640
  C      -5.494353      6.041317      5.653910
  C      -4.639174      4.880978      5.991148
  O      -5.103578      3.745404      5.869493
  C      -3.164924      4.987983      6.359343
  C      -6.454126      5.825518      4.657595
  C      -7.357720      6.821072      4.282097
  O      -8.236491      6.570151      3.296627
  C     -11.665925      5.619327      4.135091
  C     -10.672033      5.859962      5.249321
  O     -10.636749      6.951559      5.808969
  C      -9.727495      4.773724      5.683320
  C      -9.130888      4.966291      6.933175
  C      -8.205005      4.070686      7.464266
  O      -7.671660      4.339319      8.672212
  C      -7.816752      2.936810      6.689696
  C      -6.695036      2.123412      7.163580
  O      -6.232675      2.292293      8.309699
  C      -6.008745      1.106699      6.231783
  C      -8.421891      2.738713      5.438086
  C      -9.368879      3.622701      4.927348
  O      -9.845421      3.313775      3.686146
  H      -4.532908     -0.155483     -2.971645
  H      -5.094934     -1.760812     -3.533864
  H      -3.461564     -1.541214     -2.790619
  H      -5.614231     -2.641474      0.875214
  H      -3.949135     -2.327079      4.007209
  H      -0.434454      0.020098      3.751212
  H      -1.580273      1.237868      3.158066
  H      -1.840126      0.558697      1.274279
  H      -2.129193      0.943356     -0.897433
  H      -8.758585     10.068946      6.486300
  H      -7.520610     10.883967      5.509861
  H      -9.243598     10.978077      5.020439
  H      -6.371374      9.213153      6.532870
  H      -4.640442      8.361442      7.695780
  H      -2.654123      5.352255      5.446251
  H      -3.006251      5.757365      7.126761
  H      -6.497234      4.857089      4.160355
  H      -8.757592      7.442074      3.202381
  H     -11.167044      5.731627      3.154804
  H     -12.130918      4.624011      4.193710
  H     -12.442023      6.391615      4.182699
  H      -9.397809      5.856098      7.503743
  H      -7.028904      3.583228      8.843404
  H      -6.101075      1.442586      5.193865
  H      -6.547032      0.143242      6.320057
  H      -8.145742      1.889358      4.812791
  H     -10.388073      4.044245      3.339998
  N      -3.598079      2.409750      4.135684
  H      -3.699255      2.509150      3.122540
94
Coordinates from ORCA-job orca E -6660.419951207304
  N      -1.650429      0.991527      5.196613
  Mo     -3.221264      2.062573      5.761763
  N      -4.646429      0.950397      6.544100
  C      -4.426229      0.079471      7.701293
  C      -2.940574     -0.050123      7.971940
  N      -2.273381      1.250976      7.717539
  C      -0.826956      1.075422      7.471621
  C      -0.666158      0.425237      6.113874
  C      -2.564241      2.282435      8.737103
  C      -2.234198      3.647553      8.150132
  N      -2.685633      3.706760      6.754198
  H       0.352932      0.602697      5.728299
  H      -0.801594     -0.669929      6.164981
  H      -0.360110      2.068501      7.467621
  H      -0.357052      0.478489      8.271225
  H      -2.746558      4.416709      8.750104
  H      -1.152793      3.868962      8.212895
  H      -3.640872      2.234810      8.951459
  H      -2.007417      2.086552      9.670165
  H      -4.846520     -0.921405      7.495816
  H      -4.964969      0.486694      8.570423
  H      -2.512122     -0.778863      7.273942
  H      -2.744242     -0.394480      9.000841
  C      -4.243438     -1.510722     -2.875075
  C      -4.918856     -1.766904     -1.555807
  O      -6.026395     -2.287677     -1.501728
  C      -4.215524     -1.425620     -0.257761
  C      -4.643734     -2.123609      0.868824
  C      -4.071712     -1.923715      2.129969
  O      -4.511627     -2.657047      3.164822
  C      -3.052698     -0.935985      2.279025
  C      -2.503174     -0.690485      3.604594
  O      -2.831821     -1.393588      4.584545
  C      -1.521913      0.464538      3.843683
  C      -2.634268     -0.219248      1.135318
  C      -3.180037     -0.460897     -0.118169
  O      -2.773651      0.233022     -1.225003
  C      -8.440852     10.418391      5.546575
  C      -8.355281      9.162666      4.729864
  O      -9.138103      8.988563      3.775285
  C      -7.360245      8.123273      5.059998
  C      -6.377752      8.318993      6.046967
  C      -5.443212      7.335965      6.354334
  O      -4.482546      7.517328      7.312719
  C      -5.519620      6.083343      5.696029
  C      -4.663261      4.917242      6.008692
  O      -5.135008      3.783881      5.892706
  C      -3.176230      5.010965      6.335894
  C      -6.503616      5.876446      4.721806
  C      -7.403369      6.881956      4.363607
  O      -8.301857      6.642061      3.393489
  C     -11.723355      5.700043      4.264151
  C     -10.710279      5.926267      5.364139
  O     -10.671019      7.006983      5.943991
  C      -9.764544      4.831052      5.773796
  C      -9.150318      5.008689      7.017133
  C      -8.219259      4.105181      7.525069
  O      -7.665651      4.358960      8.727246
  C      -7.845728      2.978698      6.732800
  C      -6.720886      2.157205      7.181937
  O      -6.241531      2.311480      8.323284
  C      -6.056856      1.144312      6.230421
  C      -8.469733      2.794809      5.488140
  C      -9.420467      3.687184      5.000318
  O      -9.915854      3.394779      3.761983
  H      -4.306292     -0.439101     -3.117632
  H      -4.757288     -2.088623     -3.651332
  H      -3.174202     -1.759117     -2.842562
  H      -5.443988     -2.855866      0.755671
  H      -3.946794     -2.365400      3.949682
  H      -0.500216      0.075125      3.679701
  H      -1.688917      1.265249      3.115810
  H      -1.846962      0.532225      1.222924
  H      -2.056436      0.841887     -0.971533
  H      -8.701715     10.166180      6.586145
  H      -7.479344     10.951890      5.567974
  H      -9.213889     11.069438      5.125975
  H      -6.342958      9.265746      6.589566
  H      -4.594868      8.399070      7.712483
  H      -2.691547      5.357720      5.402270
  H      -2.981853      5.785396      7.089486
  H      -6.566465      4.908619      4.225699
  H      -8.816036      7.520000      3.310344
  H     -11.242185      5.829860      3.277258
  H     -12.184103      4.702243      4.316214
  H     -12.500697      6.469049      4.337433
  H      -9.405856      5.893675      7.600178
  H      -7.020729      3.599806      8.878201
  H      -6.160950      1.489813      5.196909
  H      -6.601226      0.184332      6.319165
  H      -8.206269      1.950711      4.850570
  H     -10.466312      4.128963      3.436487
  N      -3.670017      2.438134      4.118018
  H      -3.791035      2.528686      3.106215
94
Coordinates from ORCA-job orca E -6660.420202292975
  N      -1.708604      1.008687      5.144847
  Mo     -3.261470      2.090652      5.737113
  N      -4.682375      0.982484      6.533472
  C      -4.448183      0.105311      7.685104
  C      -2.959532     -0.029668      7.936681
  N      -2.293140      1.270789      7.671753
  C      -0.849441      1.091146      7.406621
  C      -0.708765      0.442353      6.045035
  C      -2.566569      2.298874      8.700754
  C      -2.239537      3.666143      8.117362
  N      -2.694172      3.731082      6.722198
  H       0.303715      0.621939      5.643530
  H      -0.838292     -0.653479      6.097080
  H      -0.381194      2.083500      7.397029
  H      -0.371947      0.492475      8.200010
  H      -2.750559      4.433303      8.720838
  H      -1.158077      3.888374      8.176819
  H      -3.640814      2.252626      8.927881
  H      -1.998523      2.095044      9.624933
  H      -4.875819     -0.892078      7.480298
  H      -4.972545      0.514105      8.562268
  H      -2.541537     -0.760233      7.234678
  H      -2.750868     -0.370202      8.964142
  C      -3.971547     -1.778578     -2.964721
  C      -4.712366     -1.992467     -1.673231
  O      -5.814003     -2.528537     -1.657355
  C      -4.084096     -1.588468     -0.355485
  C      -4.565783     -2.243808      0.775289
  C      -4.065332     -1.986540      2.055464
  O      -4.555020     -2.680783      3.095531
  C      -3.061472     -0.985371      2.217027
  C      -2.575753     -0.687806      3.557958
  O      -2.960312     -1.343064      4.549743
  C      -1.606541      0.477185      3.793188
  C      -2.588898     -0.310729      1.068837
  C      -3.066233     -0.607080     -0.200876
  O      -2.609830      0.047190     -1.311945
  C      -8.426506     10.485300      5.660654
  C      -8.369975      9.229926      4.840879
  O      -9.178330      9.061460      3.907010
  C      -7.378470      8.180797      5.151421
  C      -6.376418      8.365547      6.121004
  C      -5.443280      7.374680      6.406607
  O      -4.464059      7.544531      7.347899
  C      -5.540921      6.125297      5.744727
  C      -4.682298      4.955053      6.029886
  O      -5.161258      3.824005      5.922330
  C      -3.184150      5.036797      6.309843
  C      -6.544927      5.928557      4.789192
  C      -7.443890      6.942018      4.452331
  O      -8.361563      6.712496      3.497953
  C     -11.761607      5.757198      4.340117
  C     -10.750079      5.971883      5.443649
  O     -10.713354      7.045567      6.036819
  C      -9.801920      4.873430      5.841583
  C      -9.182136      5.044079      7.082770
  C      -8.246708      4.139160      7.579859
  O      -7.686633      4.386572      8.780201
  C      -7.875823      3.017467      6.777733
  C      -6.745136      2.195572      7.210438
  O      -6.250035      2.345067      8.346043
  C      -6.097603      1.184380      6.245704
  C      -8.509086      2.838808      5.536741
  C      -9.462410      3.733783      5.059854
  O      -9.966349      3.448979      3.822632
  H      -4.029119     -0.717001     -3.249042
  H      -4.441160     -2.388465     -3.744450
  H      -2.903865     -2.016254     -2.867683
  H      -5.352311     -2.988832      0.649628
  H      -4.042018     -2.349934      3.898232
  H      -0.583618      0.101382      3.604626
  H      -1.799888      1.274272      3.066526
  H      -1.814887      0.452820      1.168243
  H      -1.913672      0.674663     -1.045822
  H      -8.661147     10.235589      6.706892
  H      -7.460630     11.011298      5.656130
  H      -9.205562     11.142018      5.260439
  H      -6.324243      9.310088      6.666022
  H      -4.560618      8.426434      7.751410
  H      -2.729012      5.366095      5.355846
  H      -2.954369      5.816592      7.048120
  H      -6.623690      4.963371      4.290461
  H      -8.874759      7.593161      3.430864
  H     -11.278520      5.900799      3.356078
  H     -12.221193      4.758242      4.378882
  H     -12.540194      6.524117      4.421650
  H      -9.435463      5.925577      7.671960
  H      -7.042743      3.623829      8.924539
  H      -6.216928      1.533597      5.215067
  H      -6.644619      0.226462      6.339851
  H      -8.250049      1.998051      4.893201
  H     -10.525022      4.182269      3.509702
  N      -3.737559      2.471382      4.100330
  H      -3.884021      2.561044      3.091420
94
Coordinates from ORCA-job orca E -6660.420428914998
  N      -1.785754      1.022365      5.092456
  Mo     -3.320019      2.105008      5.714036
  N      -4.733677      1.006291      6.538000
  C      -4.483983      0.120481      7.680663
  C      -2.991607     -0.019694      7.908493
  N      -2.325997      1.277263      7.630350
  C      -0.888726      1.092579      7.341795
  C      -0.771897      0.449385      5.974152
  C      -2.581895      2.309477      8.660255
  C      -2.249154      3.673504      8.072420
  N      -2.710132      3.741036      6.679616
  H       0.234490      0.630896      5.558388
  H      -0.899462     -0.646876      6.020409
  H      -0.416771      2.083092      7.327335
  H      -0.401309      0.488408      8.124805
  H      -2.749201      4.447104      8.676736
  H      -1.165095      3.885414      8.124240
  H      -3.654396      2.271693      8.896512
  H      -2.007021      2.104297      9.579770
  H      -4.918912     -0.873502      7.475869
  H      -4.991953      0.527547      8.567991
  H      -2.584680     -0.752278      7.201608
  H      -2.767349     -0.357826      8.933555
  C      -3.673620     -2.001762     -3.041404
  C      -4.470176     -2.211001     -1.782381
  O      -5.557577     -2.775118     -1.807911
  C      -3.924234     -1.747190     -0.448778
  C      -4.444535     -2.381028      0.677272
  C      -4.020899     -2.066055      1.972021
  O      -4.546528     -2.740645      3.007253
  C      -3.054942     -1.031346      2.151834
  C      -2.644965     -0.677432      3.505401
  O      -3.063859     -1.305240      4.499874
  C      -1.700379      0.506510      3.736976
  C      -2.542212     -0.380506      1.007244
  C      -2.945801     -0.730076     -0.274483
  O      -2.453482     -0.095664     -1.381496
  C      -8.389873     10.553263      5.729062
  C      -8.370809      9.290668      4.918596
  O      -9.203564      9.125352      4.005708
  C      -7.385357      8.231723      5.212432
  C      -6.361773      8.406264      6.161101
  C      -5.435175      7.404310      6.429714
  O      -4.435539      7.561909      7.351433
  C      -5.561194      6.155229      5.772537
  C      -4.707470      4.977765      6.038527
  O      -5.201576      3.851264      5.954112
  C      -3.199769      5.046225      6.268008
  C      -6.586575      5.968604      4.837909
  C      -7.479344      6.992839      4.517578
  O      -8.417064      6.773080      3.580605
  C     -11.826425      5.822209      4.472927
  C     -10.795811      6.030341      5.559507
  O     -10.744925      7.102692      6.154122
  C      -9.845263      4.926961      5.938335
  C      -9.201757      5.092649      7.168032
  C      -8.261591      4.182495      7.645965
  O      -7.674609      4.425673      8.834162
  C      -7.912622      3.059363      6.836592
  C      -6.780972      2.230463      7.251979
  O      -6.268329      2.378264      8.380027
  C      -6.151746      1.218848      6.275379
  C      -8.568905      2.885695      5.606475
  C      -9.525868      3.787051      5.148777
  O     -10.054858      3.507255      3.920806
  H      -3.747816     -0.948633     -3.352199
  H      -4.086814     -2.641749     -3.828822
  H      -2.605712     -2.205435     -2.886288
  H      -5.201236     -3.153625      0.536043
  H      -4.093037     -2.365473      3.825456
  H      -0.672030      0.160526      3.520027
  H      -1.929400      1.304830      3.021551
  H      -1.798121      0.410492      1.120248
  H      -1.792088      0.562611     -1.101401
  H      -8.594172     10.316423      6.784547
  H      -7.418791     11.068267      5.688958
  H      -9.173326     11.215258      5.346525
  H      -6.287289      9.350892      6.703305
  H      -4.510304      8.446733      7.753196
  H      -2.773565      5.357681      5.295231
  H      -2.938106      5.833504      6.988164
  H      -6.687159      5.003482      4.342975
  H      -8.920893      7.659330      3.519852
  H     -11.356029      5.960294      3.481980
  H     -12.295459      4.827977      4.518742
  H     -12.596740      6.596288      4.565241
  H      -9.439170      5.974858      7.762820
  H      -7.031677      3.659832      8.964334
  H      -6.285870      1.573704      5.248470
  H      -6.703827      0.264233      6.373530
  H      -8.327796      2.043207      4.958469
  H     -10.618354      4.242684      3.621534
  N      -3.832811      2.488075      4.088054
  H      -4.007173      2.571621      3.083051
94
Coordinates from ORCA-job orca E -6660.420643975945
  N      -1.834160      1.065335      5.020202
  Mo     -3.357673      2.140372      5.676949
  N      -4.764127      1.037354      6.511065
  C      -4.498776      0.137136      7.638760
  C      -3.002248     -0.007914      7.840568
  N      -2.338694      1.289597      7.565715
  C      -0.905676      1.111546      7.256419
  C      -0.804676      0.488155      5.879578
  C      -2.577355      2.310252      8.611300
  C      -2.259917      3.682533      8.034711
  N      -2.732382      3.765234      6.647137
  H       0.194477      0.683121      5.452012
  H      -0.921931     -0.609888      5.913833
  H      -0.437977      2.104282      7.248856
  H      -0.408454      0.497548      8.025287
  H      -2.760037      4.446733      8.650746
  H      -1.176328      3.899387      8.078576
  H      -3.644076      2.265474      8.870759
  H      -1.981745      2.096735      9.515503
  H      -4.937619     -0.853439      7.426267
  H      -4.992865      0.532358      8.539026
  H      -2.604961     -0.732972      7.119698
  H      -2.761684     -0.355826      8.858733
  C      -3.478839     -2.251430     -3.056500
  C      -4.305588     -2.436565     -1.812913
  O      -5.374790     -3.033817     -1.847024
  C      -3.807208     -1.917305     -0.481564
  C      -4.353044     -2.519340      0.650071
  C      -3.981115     -2.145267      1.945211
  O      -4.530908     -2.790715      2.986616
  C      -3.041642     -1.086016      2.117471
  C      -2.690890     -0.663633      3.468846
  O      -3.137678     -1.250767      4.475242
  C      -1.775014      0.549305      3.666821
  C      -2.497967     -0.472584      0.967057
  C      -2.853147     -0.876508     -0.313043
  O      -2.334503     -0.272620     -1.424923
  C      -8.380413     10.617327      5.873255
  C      -8.388833      9.360716      5.053100
  O      -9.232051      9.215123      4.146324
  C      -7.408158      8.290821      5.319700
  C      -6.375564      8.442058      6.262697
  C      -5.453976      7.428931      6.506013
  O      -4.447161      7.559017      7.424611
  C      -5.592749      6.194135      5.826300
  C      -4.739830      5.010171      6.060323
  O      -5.239546      3.887574      5.975552
  C      -3.228155      5.072198      6.252716
  C      -6.627541      6.029474      4.898052
  C      -7.517034      7.064761      4.604921
  O      -8.464107      6.865908      3.672780
  C     -11.836534      5.891537      4.504681
  C     -10.818167      6.079914      5.606053
  O     -10.779981      7.138388      6.225776
  C      -9.866576      4.972242      5.969229
  C      -9.231318      5.113866      7.206192
  C      -8.293599      4.194851      7.672787
  O      -7.715078      4.417344      8.868639
  C      -7.940544      3.085616      6.845268
  C      -6.813365      2.244759      7.252114
  O      -6.304718      2.369948      8.384589
  C      -6.182921      1.249218      6.260779
  C      -8.587765      2.937628      5.606764
  C      -9.540548      3.848953      5.159906
  O     -10.060335      3.593491      3.922944
  H      -3.564356     -1.210634     -3.403256
  H      -3.857997     -2.924615     -3.833306
  H      -2.411851     -2.429174     -2.865500
  H      -5.090729     -3.310789      0.513166
  H      -4.112188     -2.378441      3.804647
  H      -0.743236      0.240597      3.410627
  H      -2.058637      1.335293      2.956213
  H      -1.772795      0.337009      1.073974
  H      -1.697444      0.410100     -1.146569
  H      -8.568443     10.376170      6.930713
  H      -7.404072     11.121310      5.818655
  H      -9.162335     11.291241      5.508897
  H      -6.290392      9.376155      6.821343
  H      -4.510426      8.436993      7.843091
  H      -2.826125      5.380726      5.268740
  H      -2.944962      5.858753      6.965711
  H      -6.738697      5.073918      4.386905
  H      -8.964453      7.754210      3.631299
  H     -11.352566      6.044763      3.522431
  H     -12.309527      4.898498      4.526660
  H     -12.606522      6.665567      4.600782
  H      -9.473663      5.984090      7.816559
  H      -7.072116      3.650336      8.990488
  H      -6.322489      1.619144      5.239683
  H      -6.732465      0.291891      6.346207
  H      -8.343516      2.107429      4.944348
  H     -10.623987      4.333345      3.634906
  N      -3.897892      2.543709      4.061600
  H      -4.089575      2.636040      3.060723
94
Coordinates from ORCA-job orca E -6660.420856729482
  N      -1.906266      1.084707      4.954177
  Mo     -3.413830      2.162218      5.643031
  N      -4.812888      1.068843      6.502239
  C      -4.534092      0.158475      7.617027
  C      -3.035207      0.003412      7.790175
  N      -2.368399      1.297431      7.510638
  C      -0.942138      1.113773      7.176731
  C      -0.865818      0.499299      5.794711
  C      -2.582436      2.315812      8.563790
  C      -2.265204      3.688145      7.986153
  N      -2.752825      3.778125      6.604212
  H       0.127230      0.695279      5.353136
  H      -0.985922     -0.598936      5.824402
  H      -0.469425      2.104145      7.168231
  H      -0.435523      0.491799      7.933116
  H      -2.753957      4.453427      8.610172
  H      -1.179905      3.898199      8.017869
  H      -3.644011      2.276889      8.844245
  H      -1.970998      2.095426      9.456059
  H      -4.981046     -0.828590      7.403233
  H      -5.011519      0.546965      8.529165
  H      -2.655277     -0.719094      7.057436
  H      -2.778152     -0.353006      8.801583
  C      -3.223300     -2.466281     -3.089923
  C      -4.082752     -2.655157     -1.869243
  O      -5.122469     -3.301086     -1.921585
  C      -3.654483     -2.078283     -0.536612
  C      -4.225695     -2.663679      0.591489
  C      -3.922450     -2.233376      1.887566
  O      -4.498197     -2.860401      2.926639
  C      -3.025567     -1.139102      2.062152
  C      -2.743148     -0.662407      3.410992
  O      -3.222881     -1.222760      4.416780
  C      -1.861016      0.578207      3.597337
  C      -2.455260     -0.543829      0.915692
  C      -2.744557     -0.999138     -0.363727
  O      -2.198666     -0.412010     -1.471714
  C      -8.343260     10.687401      5.975864
  C      -8.376252      9.438784      5.143726
  O      -9.236379      9.309384      4.250140
  C      -7.405874      8.354693      5.388441
  C      -6.360347      8.486475      6.320064
  C      -5.447134      7.461405      6.543070
  O      -4.428681      7.570173      7.451988
  C      -5.607419      6.234598      5.853944
  C      -4.762992      5.040088      6.067442
  O      -5.274959      3.922312      5.994205
  C      -3.247249      5.088806      6.222835
  C      -6.654701      6.088957      4.936771
  C      -7.537096      7.136372      4.664081
  O      -8.498005      6.954515      3.743046
  C     -11.892720      5.948669      4.600460
  C     -10.866263      6.125823      5.696623
  O     -10.814882      7.183045      6.316968
  C      -9.913874      5.013614      6.043813
  C      -9.261919      5.148746      7.273091
  C      -8.322503      4.224045      7.725834
  O      -7.733317      4.438335      8.917817
  C      -7.981827      3.117720      6.889747
  C      -6.849247      2.273328      7.276305
  O      -6.323968      2.390444      8.401723
  C      -6.233327      1.283776      6.271080
  C      -8.646154      2.975942      5.659717
  C      -9.602610      3.890795      5.228067
  O     -10.137168      3.638809      3.997082
  H      -3.338545     -1.438595     -3.465901
  H      -3.548376     -3.173752     -3.860786
  H      -2.156846     -2.595409     -2.859972
  H      -4.930682     -3.483732      0.450824
  H      -4.136539     -2.400659      3.746420
  H      -0.825941      0.304647      3.316038
  H      -2.185288      1.356536      2.894739
  H      -1.762946      0.294090      1.024730
  H      -1.600367      0.303273     -1.188921
  H      -8.511654     10.438454      7.035044
  H      -7.364564     11.185016      5.905881
  H      -9.127054     11.370422      5.633094
  H      -6.258166      9.414562      6.885924
  H      -4.475281      8.445589      7.878043
  H      -2.867775      5.391328      5.227675
  H      -2.938665      5.873854      6.926360
  H      -6.782572      5.139290      4.418383
  H      -8.993928      7.845241      3.720074
  H     -11.412529      6.096376      3.615313
  H     -12.376399      4.960776      4.625319
  H     -12.654399      6.730318      4.700860
  H      -9.494589      6.017219      7.889807
  H      -7.094861      3.667256      9.033119
  H      -6.385401      1.660666      5.254398
  H      -6.782860      0.326195      6.357053
  H      -8.412571      2.147601      4.991094
  H     -10.704465      4.378937      3.717247
  N      -3.987541      2.579124      4.042254
  H      -4.212259      2.680333      3.049443
94
Coordinates from ORCA-job orca E -6660.421022684090
  N      -2.003776      1.101867      4.868988
  Mo     -3.492271      2.182841      5.596791
  N      -4.878950      1.101646      6.488345
  C      -4.583080      0.180579      7.587565
  C      -3.082374      0.012080      7.723429
  N      -2.412260      1.303208      7.438999
  C      -0.994300      1.111756      7.073486
  C      -0.950289      0.507011      5.686004
  C      -2.595136      2.317502      8.501450
  C      -2.280318      3.690443      7.921847
  N      -2.790959      3.787884      6.548307
  H       0.034640      0.700891      5.225712
  H      -1.077275     -0.590756      5.712603
  H      -0.513741      2.098119      7.063596
  H      -0.475931      0.480102      7.813976
  H      -2.754502      4.455334      8.557569
  H      -1.193824      3.894934      7.936244
  H      -3.649280      2.284155      8.809421
  H      -1.963142      2.088844      9.377534
  H      -5.041555     -0.802117      7.375947
  H      -5.037925      0.562856      8.514059
  H      -2.727628     -0.706283      6.974713
  H      -2.804650     -0.357489      8.724743
  C      -2.883519     -2.713208     -3.118532
  C      -3.777807     -2.926042     -1.927418
  O      -4.769958     -3.640926     -2.001984
  C      -3.450971     -2.276504     -0.598262
  C      -4.045421     -2.852781      0.522749
  C      -3.832660     -2.359040      1.814608
  O      -4.425776     -2.979951      2.848469
  C      -3.004604     -1.212334      1.989766
  C      -2.809853     -0.673898      3.330877
  O      -3.319838     -1.213105      4.332889
  C      -1.976150      0.603232      3.508090
  C      -2.412217     -0.625728      0.850465
  C      -2.612463     -1.141114     -0.423289
  O      -2.042859     -0.562815     -1.524416
  C      -8.304932     10.766770      6.076804
  C      -8.382814      9.516083      5.250110
  O      -9.273980      9.397041      4.386084
  C      -7.423817      8.416350      5.469418
  C      -6.352777      8.533310      6.373930
  C      -5.448596      7.495898      6.573051
  O      -4.406918      7.588780      7.457546
  C      -5.641280      6.273283      5.884488
  C      -4.803407      5.068664      6.071897
  O      -5.326847      3.955354      6.010917
  C      -3.283440      5.103970      6.183084
  C      -6.714993      6.141245      4.996786
  C      -7.592597      7.199735      4.749841
  O      -8.582632      7.029898      3.857923
  C     -11.937019      6.061662      4.737742
  C     -10.901468      6.211351      5.830379
  O     -10.835136      7.258427      6.465556
  C      -9.952821      5.087725      6.149705
  C      -9.279917      5.204441      7.370079
  C      -8.341008      4.267369      7.798238
  O      -7.729121      4.464168      8.982150
  C      -8.022684      3.168330      6.945919
  C      -6.892264      2.310302      7.307192
  O      -6.351623      2.409797      8.426468
  C      -6.301610      1.324423      6.283894
  C      -8.706612      3.044911      5.725370
  C      -9.662435      3.971094      5.317444
  O     -10.215804      3.733975      4.092005
  H      -3.044987     -1.703449     -3.525023
  H      -3.133099     -3.457848     -3.882500
  H      -1.821396     -2.770858     -2.844605
  H      -4.695697     -3.716434      0.379611
  H      -4.138151     -2.466409      3.665199
  H      -0.938561      0.375783      3.198383
  H      -2.352454      1.367798      2.815277
  H      -1.774628      0.254400      0.960159
  H      -1.504788      0.197693     -1.238983
  H      -8.435294     10.524618      7.142794
  H      -7.324210     11.253345      5.967540
  H      -9.093335     11.457461      5.761073
  H      -6.223302      9.459643      6.937186
  H      -4.430351      8.464567      7.884592
  H      -2.930642      5.402227      5.176526
  H      -2.945861      5.885523      6.876494
  H      -6.868878      5.194212      4.480556
  H      -9.070725      7.924944      3.853657
  H     -11.462024      6.213932      3.750597
  H     -12.433446      5.079754      4.756030
  H     -12.688029      6.851542      4.852120
  H      -9.495506      6.068440      7.999142
  H      -7.091851      3.690485      9.076523
  H      -6.469762      1.708140      5.272485
  H      -6.854228      0.368833      6.374335
  H      -8.489859      2.222024      5.044380
  H     -10.785276      4.478225      3.828359
  N      -4.106720      2.617161      4.016668
  H      -4.377003      2.734154      3.036939
94
Coordinates from ORCA-job orca E -6660.421123570360
  N      -2.026049      1.118850      4.838855
  Mo     -3.509310      2.198290      5.584591
  N      -4.895121      1.120584      6.480050
  C      -4.595254      0.189018      7.567880
  C      -3.094863      0.010268      7.687241
  N      -2.420540      1.302018      7.413423
  C      -1.004598      1.106445      7.038380
  C      -0.971595      0.512346      5.646233
  C      -2.592893      2.307220      8.485913
  C      -2.277566      3.684048      7.914246
  N      -2.799484      3.793183      6.545430
  H       0.011804      0.702696      5.181591
  H      -1.106730     -0.584486      5.667418
  H      -0.517475      2.089532      7.035937
  H      -0.485750      0.465159      7.770256
  H      -2.744684      4.444505      8.560414
  H      -1.190591      3.885767      7.922166
  H      -3.644356      2.273862      8.802442
  H      -1.954622      2.069893      9.355057
  H      -5.060357     -0.790176      7.353578
  H      -5.039896      0.564270      8.502413
  H      -2.753047     -0.699599      6.924696
  H      -2.809976     -0.376093      8.680140
  C      -2.811363     -2.797454     -3.114782
  C      -3.702716     -3.020431     -1.923804
  O      -4.669320     -3.770315     -1.989882
  C      -3.401555     -2.341144     -0.602584
  C      -3.990340     -2.913308      0.523403
  C      -3.795302     -2.396908      1.809067
  O      -4.380460     -3.015735      2.849279
  C      -2.991537     -1.231490      1.972018
  C      -2.813422     -0.671610      3.306959
  O      -3.319370     -1.206229      4.313278
  C      -2.006230      0.624952      3.475310
  C      -2.407389     -0.647028      0.827163
  C      -2.589514     -1.184842     -0.440250
  O      -2.026138     -0.610206     -1.546724
  C      -8.270636     10.810654      6.137105
  C      -8.366175      9.560815      5.311003
  O      -9.264079      9.451242      4.452902
  C      -7.409000      8.456416      5.514582
  C      -6.327671      8.565325      6.408008
  C      -5.428381      7.521974      6.596583
  O      -4.377309      7.607716      7.470879
  C      -5.635520      6.301985      5.907000
  C      -4.805097      5.089720      6.086000
  O      -5.336551      3.980423      6.023443
  C      -3.284883      5.115791      6.192561
  C      -6.718327      6.178663      5.029674
  C      -7.592352      7.242893      4.793701
  O      -8.593239      7.082204      3.912102
  C     -11.984208      6.044439      4.744103
  C     -10.939948      6.207138      5.826929
  O     -10.887581      7.250911      6.468913
  C      -9.984499      5.089724      6.147050
  C      -9.306279      5.214652      7.364004
  C      -8.361704      4.283404      7.792192
  O      -7.746092      4.487000      8.973418
  C      -8.042125      3.182543      6.942869
  C      -6.907941      2.328617      7.302223
  O      -6.363724      2.430849      8.419265
  C      -6.319084      1.342792      6.277561
  C      -8.731417      3.050489      5.726791
  C      -9.694043      3.969730      5.319159
  O     -10.255271      3.720735      4.099565
  H      -2.997442     -1.796568     -3.532651
  H      -3.038344     -3.557088     -3.870924
  H      -1.748986     -2.824073     -2.837442
  H      -4.620710     -3.793083      0.389380
  H      -4.110879     -2.483293      3.659487
  H      -0.968278      0.425126      3.150747
  H      -2.415117      1.379944      2.790432
  H      -1.790439      0.248631      0.926996
  H      -1.509325      0.167594     -1.268984
  H      -8.389060     10.569168      7.204495
  H      -7.288922     11.292653      6.016089
  H      -9.059346     11.505426      5.831245
  H      -6.187094      9.489876      6.971677
  H      -4.392382      8.482787      7.899580
  H      -2.930924      5.423145      5.189175
  H      -2.942522      5.888332      6.893795
  H      -6.883314      5.233965      4.512581
  H      -9.073697      7.981805      3.915199
  H     -11.520842      6.194971      3.751413
  H     -12.471550      5.058041      4.773560
  H     -12.740961      6.828273      4.861765
  H      -9.522925      6.080438      7.990088
  H      -7.104658      3.716974      9.067635
  H      -6.489283      1.725355      5.266281
  H      -6.870781      0.386859      6.369669
  H      -8.514482      2.225470      5.048448
  H     -10.831685      4.459342      3.835083
  N      -4.133442      2.650132      4.014637
  H      -4.413102      2.780551      3.039032
94
Coordinates from ORCA-job orca E -6660.421209775110
  N      -2.060499      1.134860      4.803052
  Mo     -3.542541      2.203901      5.566182
  N      -4.924340      1.125992      6.466046
  C      -4.617449      0.184700      7.542933
  C      -3.116716      0.001196      7.645762
  N      -2.444829      1.296855      7.381601
  C      -1.029943      1.104478      6.999803
  C      -1.002931      0.520635      5.602254
  C      -2.615686      2.294144      8.461768
  C      -2.302642      3.674899      7.897499
  N      -2.831353      3.792175      6.531601
  H      -0.021256      0.711843      5.134816
  H      -1.140087     -0.575685      5.616979
  H      -0.541896      2.087106      7.005017
  H      -0.509086      0.456695      7.724400
  H      -2.766780      4.431246      8.550475
  H      -1.215715      3.876684      7.901452
  H      -3.666286      2.257656      8.780175
  H      -1.975334      2.052735      9.327998
  H      -5.087869     -0.791589      7.327695
  H      -5.051301      0.553917      8.485365
  H      -2.784644     -0.698607      6.869594
  H      -2.822289     -0.399314      8.630157
  C      -2.695418     -2.881653     -3.118190
  C      -3.583876     -3.122594     -1.928919
  O      -4.520559     -3.910035     -1.989649
  C      -3.317218     -2.413272     -0.615799
  C      -3.902142     -2.984126      0.512694
  C      -3.733994     -2.444940      1.792223
  O      -4.314651     -3.063025      2.835678
  C      -2.961576     -1.257710      1.946450
  C      -2.810931     -0.676440      3.276083
  O      -3.310988     -1.212140      4.284629
  C      -2.046980      0.647392      3.437678
  C      -2.382899     -0.673045      0.798691
  C      -2.538827     -1.232796     -0.462971
  O      -1.981809     -0.657961     -1.572474
  C      -8.245612     10.852476      6.139210
  C      -8.369903      9.594039      5.330198
  O      -9.286837      9.483243      4.492755
  C      -7.419163      8.482954      5.527158
  C      -6.322120      8.590019      6.401627
  C      -5.429272      7.540402      6.585241
  O      -4.363182      7.625703      7.441109
  C      -5.657607      6.316595      5.909100
  C      -4.833708      5.098537      6.084448
  O      -5.372820      3.992568      6.028133
  C      -3.312411      5.118238      6.185079
  C      -6.754968      6.195630      5.050176
  C      -7.624198      7.265113      4.819267
  O      -8.639338      7.106782      3.953596
  C     -11.975325      6.110724      4.809855
  C     -10.947946      6.242127      5.912875
  O     -10.897904      7.271877      6.577544
  C      -9.995983      5.116348      6.213317
  C      -9.317701      5.216527      7.432560
  C      -8.376546      4.274585      7.843618
  O      -7.759725      4.454156      9.028431
  C      -8.061022      3.187781      6.974337
  C      -6.930398      2.322530      7.317365
  O      -6.381767      2.403151      8.433903
  C      -6.350253      1.350732      6.274437
  C      -8.750294      3.080458      5.755986
  C      -9.709075      4.010992      5.364770
  O     -10.272527      3.785704      4.141272
  H      -2.910382     -1.890496     -3.545182
  H      -2.894522     -3.654619     -3.868545
  H      -1.633950     -2.872476     -2.835778
  H      -4.507898     -3.882056      0.385277
  H      -4.069549     -2.512398      3.640509
  H      -1.008293      0.492047      3.092695
  H      -2.502959      1.387517      2.766434
  H      -1.791930      0.240658      0.891317
  H      -1.491545      0.138935     -1.300820
  H      -8.338284     10.625428      7.212209
  H      -7.264477     11.327180      5.987762
  H      -9.037507     11.548457      5.844425
  H      -6.164187      9.518564      6.954148
  H      -4.365430      8.504435      7.862418
  H      -2.956767      5.432589      5.185029
  H      -2.968125      5.884691      6.892662
  H      -6.936168      5.248321      4.543377
  H      -9.112399      8.011123      3.957667
  H     -11.495062      6.272757      3.827261
  H     -12.473108      5.128982      4.815315
  H     -12.725799      6.900240      4.929509
  H      -9.531445      6.071763      8.073883
  H      -7.123681      3.677882      9.109544
  H      -6.527194      1.745912      5.269326
  H      -6.901587      0.394102      6.358738
  H      -8.536162      2.267568      5.062397
  H     -10.847486      4.530581      3.891202
  N      -4.176416      2.667948      4.005054
  H      -4.457983      2.805645      3.030925
94
Coordinates from ORCA-job orca E -6660.421293806310
  N      -2.073835      1.131774      4.802060
  Mo     -3.550136      2.201297      5.571365
  N      -4.930934      1.124680      6.474154
  C      -4.622043      0.184151      7.552234
  C      -3.120912     -0.003169      7.649289
  N      -2.447721      1.291108      7.382245
  C      -1.034622      1.097440      6.995315
  C      -1.013062      0.515506      5.596509
  C      -2.614435      2.288962      8.462511
  C      -2.300092      3.668426      7.897306
  N      -2.836030      3.787781      6.534924
  H      -0.032952      0.705759      5.125365
  H      -1.149806     -0.580563      5.610039
  H      -0.545577      2.079619      7.000155
  H      -0.512499      0.448021      7.717420
  H      -2.757319      4.427249      8.552259
  H      -1.212291      3.865918      7.894418
  H      -3.665253      2.255568      8.780385
  H      -1.974450      2.047108      9.328664
  H      -5.097482     -0.790477      7.342031
  H      -5.049575      0.558515      8.495507
  H      -2.793239     -0.703196      6.871183
  H      -2.822649     -0.403535      8.632491
  C      -2.658138     -2.875153     -3.125160
  C      -3.553233     -3.121693     -1.941887
  O      -4.481402     -3.918878     -2.007696
  C      -3.299177     -2.411449     -0.627346
  C      -3.892094     -2.983646      0.496213
  C      -3.736804     -2.444610      1.776966
  O      -4.325277     -3.064622      2.814320
  C      -2.967687     -1.255837      1.938473
  C      -2.830393     -0.673516      3.269022
  O      -3.340373     -1.207686      4.273697
  C      -2.065740      0.648144      3.436880
  C      -2.378994     -0.670958      0.796053
  C      -2.524563     -1.229436     -0.467455
  O      -1.961085     -0.651988     -1.572041
  C      -8.202238     10.883278      6.108568
  C      -8.352857      9.610053      5.327503
  O      -9.290333      9.487693      4.514657
  C      -7.408764      8.494445      5.529615
  C      -6.293620      8.608597      6.379717
  C      -5.404312      7.555795      6.563700
  O      -4.318874      7.651000      7.393308
  C      -5.654986      6.321363      5.914851
  C      -4.835089      5.101333      6.092169
  O      -5.379107      3.997628      6.043115
  C      -3.313195      5.115265      6.189470
  C      -6.770065      6.194218      5.079660
  C      -7.636097      7.265742      4.847457
  O      -8.667953      7.100166      4.003178
  C     -12.002128      6.087950      4.822186
  C     -10.969370      6.226229      5.918928
  O     -10.920432      7.257999      6.580342
  C     -10.014735      5.102916      6.221641
  C      -9.332962      5.210055      7.438197
  C      -8.388010      4.272513      7.849983
  O      -7.767242      4.457673      9.031784
  C      -8.071596      3.183214      6.983726
  C      -6.937596      2.323021      7.327386
  O      -6.387489      2.408011      8.443046
  C      -6.357376      1.350190      6.285459
  C      -8.764593      3.068674      5.767706
  C      -9.727750      3.994910      5.376652
  O     -10.294128      3.764657      4.155368
  H      -2.874432     -1.884408     -3.552226
  H      -2.848987     -3.647947     -3.877809
  H      -1.598566     -2.861850     -2.835193
  H      -4.494492     -3.883089      0.363344
  H      -4.086219     -2.516549      3.622812
  H      -1.027760      0.496895      3.086427
  H      -2.527025      1.390688      2.771718
  H      -1.790704      0.244097      0.894651
  H      -1.473726      0.145265     -1.295769
  H      -8.269941     10.679758      7.188155
  H      -7.222205     11.348241      5.923583
  H      -8.996687     11.578273      5.818228
  H      -6.117091      9.546231      6.910799
  H      -4.307257      8.537409      7.798259
  H      -2.954847      5.432898      5.191944
  H      -2.968431      5.878340      6.900786
  H      -6.968124      5.239377      4.593755
  H      -9.137234      8.006585      4.002753
  H     -11.525881      6.238128      3.835831
  H     -12.504455      5.108650      4.840197
  H     -12.748787      6.881715      4.937910
  H      -9.547161      6.067612      8.076382
  H      -7.130482      3.681610      9.113609
  H      -6.535450      1.744041      5.280062
  H      -6.908807      0.393963      6.372207
  H      -8.550976      2.253588      5.076702
  H     -10.871997      4.507545      3.905786
  N      -4.187302      2.667930      4.012808
  H      -4.471441      2.809255      3.039921
94
Coordinates from ORCA-job orca E -6660.421390209128
  N      -2.050069      1.118993      4.839861
  Mo     -3.530891      2.186826      5.600375
  N      -4.916593      1.107073      6.491156
  C      -4.613949      0.171703      7.576732
  C      -3.113092     -0.017482      7.681964
  N      -2.436855      1.275428      7.418182
  C      -1.022343      1.083110      7.038624
  C      -0.992639      0.503173      5.639545
  C      -2.609810      2.273542      8.496638
  C      -2.293262      3.651637      7.932639
  N      -2.834662      3.773587      6.573811
  H      -0.010306      0.693940      5.173105
  H      -1.127540     -0.592917      5.650892
  H      -0.534485      2.065851      7.047039
  H      -0.503820      0.433348      7.763033
  H      -2.744615      4.412374      8.589390
  H      -1.204584      3.844929      7.925013
  H      -3.663703      2.242248      8.804696
  H      -1.977173      2.032458      9.368246
  H      -5.091634     -0.802481      7.370980
  H      -5.043849      0.553987      8.515514
  H      -2.781815     -0.717655      6.905251
  H      -2.819673     -0.417169      8.666793
  C      -2.745383     -2.761694     -3.142256
  C      -3.629168     -3.017772     -1.952275
  O      -4.569844     -3.799964     -2.021465
  C      -3.350459     -2.333314     -0.629555
  C      -3.943995     -2.912728      0.490020
  C      -3.768785     -2.397626      1.777882
  O      -4.360748     -3.022763      2.809067
  C      -2.975705     -1.225855      1.952179
  C      -2.817922     -0.667209      3.289861
  O      -3.330915     -1.207757      4.290587
  C      -2.031885      0.638431      3.474005
  C      -2.384432     -0.635011      0.814315
  C      -2.552394     -1.168740     -0.456995
  O      -1.988136     -0.583459     -1.556704
  C      -8.165110     10.891903      5.988887
  C      -8.338458      9.591763      5.258928
  O      -9.289421      9.446884      4.465430
  C      -7.396351      8.478895      5.483063
  C      -6.267916      8.613762      6.311805
  C      -5.378343      7.563882      6.513146
  O      -4.277875      7.685883      7.318506
  C      -5.643687      6.309752      5.907549
  C      -4.827105      5.090802      6.105126
  O      -5.372500      3.987827      6.055163
  C      -3.306925      5.102796      6.229615
  C      -6.772124      6.164034      5.092553
  C      -7.636571      7.231618      4.840007
  O      -8.677142      7.047376      4.010989
  C     -12.013180      6.032928      4.804823
  C     -10.984136      6.180128      5.903561
  O     -10.941736      7.214931      6.560762
  C     -10.022360      5.063737      6.211359
  C      -9.337900      5.184179      7.424864
  C      -8.386171      4.255564      7.840902
  O      -7.762812      4.452986      9.019005
  C      -8.065307      3.161503      6.981712
  C      -6.927506      2.309111      7.331230
  O      -6.378922      2.403164      8.447102
  C      -6.342073      1.332642      6.295692
  C      -8.760920      3.033767      5.768027
  C      -9.731189      3.951266      5.373667
  O     -10.300248      3.708330      4.156106
  H      -2.949319     -1.758722     -3.546021
  H      -2.959186     -3.515302     -3.908089
  H      -1.682159     -2.772834     -2.865476
  H      -4.563473     -3.799014      0.347735
  H      -4.100882     -2.494601      3.625281
  H      -0.991342      0.470116      3.138377
  H      -2.470143      1.392859      2.806381
  H      -1.777136      0.266450      0.923703
  H      -1.479979      0.197706     -1.271716
  H      -8.212689     10.729953      7.076588
  H      -7.185902     11.342222      5.767172
  H      -8.960561     11.581138      5.687636
  H      -6.079411      9.566736      6.810438
  H      -4.259802      8.584516      7.695657
  H      -2.924655      5.435773      5.246399
  H      -2.981036      5.856675      6.959165
  H      -6.980519      5.195783      4.638622
  H      -9.144281      7.954571      3.992881
  H     -11.534492      6.173872      3.818239
  H     -12.516597      5.054402      4.830820
  H     -12.759648      6.828082      4.912032
  H      -9.555940      6.045433      8.056879
  H      -7.122076      3.680108      9.104539
  H      -6.514904      1.723518      5.288156
  H      -6.893794      0.376746      6.383306
  H      -8.545729      2.214138      5.082939
  H     -10.883612      4.445711      3.903396
  N      -4.153271      2.657295      4.038039
  H      -4.427580      2.809670      3.064072
94
Coordinates from ORCA-job orca E -6660.421483489813
  N      -2.065074      1.115847      4.840948
  Mo     -3.543676      2.180498      5.608965
  N      -4.930105      1.098876      6.495395
  C      -4.627657      0.160796      7.579165
  C      -3.127111     -0.033419      7.679790
  N      -2.447403      1.258375      7.421261
  C      -1.034651      1.065609      7.038176
  C      -1.008198      0.493579      5.636279
  C      -2.617874      2.252471      8.503607
  C      -2.300705      3.632081      7.945334
  N      -2.849175      3.761461      6.590645
  H      -0.026279      0.685513      5.169327
  H      -1.144747     -0.602520      5.641058
  H      -0.545504      2.047571      7.050567
  H      -0.515582      0.411243      7.758171
  H      -2.746492      4.390894      8.608078
  H      -1.211468      3.822788      7.932869
  H      -3.672314      2.222806      8.810382
  H      -1.986282      2.007128      9.374849
  H      -5.109648     -0.811176      7.373285
  H      -5.053499      0.543671      8.519443
  H      -2.799905     -0.729959      6.898066
  H      -2.832095     -0.439032      8.661703
  C      -2.705200     -2.732973     -3.157791
  C      -3.585747     -3.008814     -1.969676
  O      -4.514323     -3.804886     -2.044293
  C      -3.320415     -2.325310     -0.643667
  C      -3.917963     -2.911504      0.470590
  C      -3.756554     -2.397926      1.761039
  O      -4.352032     -3.028404      2.786455
  C      -2.972165     -1.221473      1.943702
  C      -2.826821     -0.665275      3.282944
  O      -3.344149     -1.210908      4.279152
  C      -2.047725      0.643290      3.472492
  C      -2.375853     -0.624698      0.811797
  C      -2.531296     -1.155762     -0.462067
  O      -1.962223     -0.563607     -1.555453
  C      -8.112384     10.927555      5.905216
  C      -8.319128      9.606597      5.223135
  O      -9.291837      9.447677      4.459084
  C      -7.383569      8.490873      5.459073
  C      -6.235523      8.637789      6.257887
  C      -5.350522      7.585825      6.469717
  O      -4.229548      7.726024      7.242875
  C      -5.641200      6.315885      5.908812
  C      -4.833497      5.092705      6.118169
  O      -5.386795      3.993237      6.072681
  C      -3.313417      5.094545      6.251562
  C      -6.789719      6.159800      5.123269
  C      -7.649047      7.227909      4.857527
  O      -8.707422      7.030786      4.054874
  C     -12.042560      6.017065      4.847707
  C     -11.009049      6.166230      5.942052
  O     -10.966245      7.200724      6.599669
  C     -10.043377      5.051435      6.245336
  C      -9.345034      5.179621      7.449957
  C      -8.387394      4.254390      7.860531
  O      -7.750176      4.459974      9.029487
  C      -8.075330      3.155621      7.003984
  C      -6.933501      2.305888      7.345229
  O      -6.374594      2.403452      8.455693
  C      -6.355031      1.329715      6.305741
  C      -8.784854      3.020299      5.799073
  C      -9.760873      3.934280      5.411059
  O     -10.344558      3.682611      4.202274
  H      -2.917614     -1.727913     -3.551778
  H      -2.912125     -3.481327     -3.930609
  H      -1.641980     -2.737317     -2.880944
  H      -4.529499     -3.802123      0.321318
  H      -4.100327     -2.500065      3.605328
  H      -1.007124      0.485352      3.131978
  H      -2.493777      1.398567      2.810705
  H      -1.774134      0.279502      0.928775
  H      -1.459881      0.219020     -1.264387
  H      -8.130176     10.802126      6.998559
  H      -7.135124     11.358473      5.640533
  H      -8.908672     11.615743      5.603782
  H      -6.026562      9.603034      6.723674
  H      -4.196412      8.636049      7.590651
  H      -2.920316      5.435203      5.275280
  H      -2.990305      5.840392      6.990242
  H      -7.016452      5.180802      4.702371
  H      -9.170463      7.939703      4.026062
  H     -11.567431      6.149611      3.858225
  H     -12.550348      5.040961      4.882280
  H     -12.785524      6.815679      4.953373
  H      -9.556748      6.044721      8.078885
  H      -7.107620      3.688261      9.112762
  H      -6.529958      1.724368      5.299845
  H      -6.909303      0.375190      6.392699
  H      -8.577413      2.196394      5.116629
  H     -10.934225      4.416206      3.953382
  N      -4.165978      2.663406      4.051058
  H      -4.441656      2.830068      3.079937
94
Coordinates from ORCA-job orca E -6660.421582573014
  N      -2.071605      1.114131      4.850004
  Mo     -3.553355      2.171737      5.622901
  N      -4.940134      1.085579      6.502360
  C      -4.637395      0.143423      7.582350
  C      -3.137362     -0.052232      7.680780
  N      -2.455755      1.240373      7.431337
  C      -1.043606      1.048706      7.047422
  C      -1.017154      0.485397      5.642726
  C      -2.626994      2.228948      8.518708
  C      -2.312107      3.611746      7.967396
  N      -2.867640      3.748702      6.616409
  H      -0.034793      0.680537      5.177927
  H      -1.155379     -0.610930      5.639552
  H      -0.553816      2.030236      7.065028
  H      -0.524233      0.389901      7.763331
  H      -2.754797      4.365941      8.637517
  H      -1.222940      3.803133      7.951458
  H      -3.681396      2.197502      8.825739
  H      -1.995089      1.979576      9.388792
  H      -5.119515     -0.827739      7.371914
  H      -5.063082      0.521841      8.524481
  H      -2.811048     -0.743467      6.894035
  H      -2.842630     -0.465661      8.659642
  C      -2.698563     -2.683861     -3.174291
  C      -3.568149     -2.980325     -1.983074
  O      -4.486232     -3.788341     -2.058734
  C      -3.305811     -2.302392     -0.653065
  C      -3.901900     -2.896917      0.457899
  C      -3.744539     -2.388623      1.751450
  O      -4.338695     -3.025685      2.773658
  C      -2.965640     -1.209496      1.940449
  C      -2.823317     -0.659775      3.282259
  O      -3.338016     -1.213963      4.275014
  C      -2.050307      0.651938      3.476804
  C      -2.371221     -0.604299      0.812000
  C      -2.521730     -1.130275     -0.464378
  O      -1.951318     -0.530833     -1.553167
  C      -8.062344     10.956827      5.806804
  C      -8.296701      9.619335      5.167110
  O      -9.287322      9.449093      4.428889
  C      -7.368309      8.500832      5.416277
  C      -6.203949      8.658012      6.188751
  C      -5.325838      7.603375      6.416168
  O      -4.186849      7.758756      7.159402
  C      -5.640229      6.319577      5.901222
  C      -4.843548      5.091704      6.128399
  O      -5.404219      3.995710      6.087391
  C      -3.325580      5.085787      6.284180
  C      -6.805205      6.154888      5.140726
  C      -7.658055      7.223382      4.857502
  O      -8.732368      7.013976      4.079530
  C     -12.057642      6.000172      4.881554
  C     -11.025133      6.147483      5.977438
  O     -10.983945      7.180143      6.637803
  C     -10.057912      5.032844      6.277728
  C      -9.349242      5.166192      7.475891
  C      -8.388766      4.242037      7.883415
  O      -7.741989      4.453039      9.045974
  C      -8.084001      3.140071      7.029226
  C      -6.937050      2.294567      7.361670
  O      -6.370455      2.393626      8.467960
  C      -6.364007      1.320767      6.316964
  C      -8.803436      2.999377      5.831167
  C      -9.782809      3.911197      5.446854
  O     -10.376989      3.651487      4.245050
  H      -2.919045     -1.674995     -3.553891
  H      -2.906119     -3.424118     -3.954650
  H      -1.633476     -2.685359     -2.904974
  H      -4.508753     -3.789755      0.302956
  H      -4.090906     -2.497896      3.594363
  H      -1.009212      0.500999      3.135957
  H      -2.498062      1.409090      2.818292
  H      -1.772452      0.300925      0.934347
  H      -1.451699      0.251508     -1.257124
  H      -8.056630     10.861937      6.903223
  H      -7.086706     11.368455      5.507598
  H      -8.857918     11.645100      5.503879
  H      -5.975614      9.634158      6.621588
  H      -4.137811      8.679303      7.476045
  H      -2.915217      5.437941      5.318802
  H      -3.012119      5.822735      7.036044
  H      -7.047647      5.166483      4.751640
  H      -9.191017      7.924097      4.037104
  H     -11.580192      6.124189      3.892133
  H     -12.572081      5.027489      4.920661
  H     -12.796263      6.803396      4.982280
  H      -9.555354      6.034585      8.102073
  H      -7.100843      3.680856      9.129873
  H      -6.540456      1.722087      5.313623
  H      -6.920642      0.367002      6.398987
  H      -8.600686      2.172368      5.150817
  H     -10.972113      4.381173      3.997685
  N      -4.173556      2.669134      4.069084
  H      -4.447497      2.853774      3.100781
94
Coordinates from ORCA-job orca E -6660.421656960834
  N      -2.084795      1.120348      4.842244
  Mo     -3.565774      2.173755      5.623446
  N      -4.950715      1.083000      6.499655
  C      -4.645050      0.135392      7.574132
  C      -3.144918     -0.060013      7.668623
  N      -2.464048      1.234518      7.424930
  C      -1.052518      1.044722      7.037051
  C      -1.029315      0.487289      5.629706
  C      -2.633246      2.216831      8.518415
  C      -2.323060      3.603541      7.973934
  N      -2.882618      3.746566      6.624837
  H      -0.047900      0.684936      5.163953
  H      -1.167920     -0.608974      5.621654
  H      -0.563088      2.026491      7.057098
  H      -0.530889      0.383398      7.748923
  H      -2.766595      4.352116      8.649823
  H      -1.234640      3.798862      7.956650
  H      -3.686096      2.181448      8.830118
  H      -1.997237      1.963125      9.384244
  H      -5.126551     -0.834920      7.358144
  H      -5.069781      0.508014      8.519127
  H      -2.819903     -0.747094      6.877813
  H      -2.848669     -0.478747      8.644806
  C      -2.654997     -2.693370     -3.180308
  C      -3.523918     -2.998578     -1.990954
  O      -4.430965     -3.818873     -2.067978
  C      -3.275782     -2.314095     -0.661272
  C      -3.877951     -2.907671      0.446889
  C      -3.734507     -2.393835      1.739794
  O      -4.333760     -3.030635      2.759691
  C      -2.964055     -1.209619      1.930971
  C      -2.835372     -0.654318      3.272555
  O      -3.355280     -1.207478      4.262623
  C      -2.069143      0.661888      3.467479
  C      -2.363582     -0.605046      0.805315
  C      -2.499522     -1.137083     -0.470236
  O      -1.921603     -0.538942     -1.555853
  C      -8.014012     10.993848      5.770112
  C      -8.276688      9.647538      5.159913
  O      -9.281660      9.476377      4.441816
  C      -7.355182      8.523345      5.410142
  C      -6.175656      8.681013      6.159041
  C      -5.305049      7.620898      6.390025
  O      -4.150205      7.777796      7.107934
  C      -5.641898      6.331706      5.904183
  C      -4.854127      5.098983      6.137032
  O      -5.420994      4.005895      6.099489
  C      -3.336582      5.086463      6.298246
  C      -6.821723      6.167250      5.166330
  C      -7.668046      7.239485      4.878663
  O      -8.756474      7.028352      4.120815
  C     -12.078911      5.984833      4.908401
  C     -11.051622      6.129459      6.009656
  O     -11.018554      7.157377      6.677466
  C     -10.078880      5.018035      6.304579
  C      -9.365454      5.152772      7.499866
  C      -8.400243      4.231313      7.902891
  O      -7.749841      4.443359      9.063216
  C      -8.095597      3.131371      7.046442
  C      -6.944419      2.288856      7.371727
  O      -6.371544      2.387363      8.474747
  C      -6.374390      1.321207      6.319823
  C      -8.819781      2.989011      5.851597
  C      -9.804063      3.897417      5.472060
  O     -10.404750      3.634353      4.274160
  H      -2.881162     -1.684958     -3.557719
  H      -2.856452     -3.433433     -3.962395
  H      -1.590263     -2.688612     -2.909487
  H      -4.478546     -3.804381      0.289803
  H      -4.097144     -2.497919      3.580146
  H      -1.029544      0.518313      3.119037
  H      -2.525430      1.417256      2.812826
  H      -1.770903      0.303923      0.929124
  H      -1.429296      0.247223     -1.257777
  H      -7.987863     10.918882      6.867680
  H      -7.039159     11.386829      5.444136
  H      -8.806596     11.686677      5.469935
  H      -5.928766      9.661820      6.570655
  H      -4.084831      8.703603      7.405679
  H      -2.921513      5.442524      5.336206
  H      -3.022102      5.818845      7.054312
  H      -7.079548      5.175070      4.797304
  H      -9.207411      7.941341      4.070273
  H     -11.596310      6.109731      3.921688
  H     -12.594360      5.012399      4.943872
  H     -12.818074      6.787822      5.006846
  H      -9.571624      6.020219      8.127323
  H      -7.105232      3.674062      9.143745
  H      -6.553272      1.730313      5.319952
  H      -6.932483      0.367747      6.395553
  H      -8.617487      2.162472      5.170551
  H     -11.008332      4.359013      4.032340
  N      -4.189686      2.684129      4.075022
  H      -4.465739      2.881917      3.109821
94
Coordinates from ORCA-job orca E -6660.421725325140
  N      -2.072606      1.124567      4.853774
  Mo     -3.558800      2.172449      5.633319
  N      -4.945352      1.077707      6.500822
  C      -4.642647      0.127041      7.572997
  C      -3.142662     -0.066421      7.673102
  N      -2.461991      1.230059      7.436179
  C      -1.048725      1.041623      7.052293
  C      -1.020677      0.487571      5.642989
  C      -2.635022      2.207985      8.533098
  C      -2.328623      3.597767      7.993431
  N      -2.887757      3.743906      6.644014
  H      -0.037218      0.685908      5.181972
  H      -1.160915     -0.608284      5.631260
  H      -0.559436      2.023540      7.076063
  H      -0.528725      0.378993      7.764050
  H      -2.775962      4.341715      8.671993
  H      -1.241125      3.797755      7.978237
  H      -3.687223      2.167583      8.845894
  H      -1.997701      1.952753      9.397467
  H      -5.120685     -0.843563      7.350314
  H      -5.072839      0.494547      8.517674
  H      -2.813701     -0.751379      6.882129
  H      -2.850649     -0.488275      8.649260
  C      -2.696846     -2.660626     -3.183566
  C      -3.551057     -2.974292     -1.986052
  O      -4.455228     -3.798383     -2.056493
  C      -3.291576     -2.294616     -0.655695
  C      -3.886074     -2.891034      0.454807
  C      -3.731697     -2.382195      1.748207
  O      -4.324086     -3.022665      2.770444
  C      -2.958985     -1.199368      1.937870
  C      -2.821176     -0.648242      3.281281
  O      -3.333759     -1.204943      4.272490
  C      -2.055845      0.668926      3.477584
  C      -2.366919     -0.591122      0.809619
  C      -2.512236     -1.119448     -0.466621
  O      -1.940401     -0.518870     -1.554308
  C      -7.977298     11.014525      5.735234
  C      -8.254890      9.663237      5.141814
  O      -9.273377      9.488108      4.444371
  C      -7.337171      8.535858      5.393978
  C      -6.144854      8.696284      6.121628
  C      -5.279292      7.632967      6.357057
  O      -4.112012      7.792473      7.053916
  C      -5.632915      6.338913      5.897058
  C      -4.853700      5.102397      6.141400
  O      -5.426135      4.012330      6.103868
  C      -3.337957      5.086020      6.319423
  C      -6.824993      6.172382      5.179558
  C      -7.668211      7.245844      4.888479
  O      -8.770941      7.029921      4.152565
  C     -12.090713      5.950544      4.892730
  C     -11.076611      6.093158      6.006470
  O     -11.062061      7.113608      6.685831
  C     -10.095522      4.988624      6.299365
  C      -9.386627      5.124183      7.497455
  C      -8.416253      4.208184      7.900422
  O      -7.772400      4.419000      9.064909
  C      -8.100527      3.114466      7.040885
  C      -6.944492      2.278732      7.367552
  O      -6.375370      2.377956      8.472219
  C      -6.367731      1.316892      6.313983
  C      -8.819637      2.970648      5.843277
  C      -9.810042      3.872598      5.463736
  O     -10.406692      3.607395      4.264315
  H      -2.925761     -1.648794     -3.549987
  H      -2.908998     -3.394438     -3.968677
  H      -1.628701     -2.659723     -2.926113
  H      -4.489605     -3.786046      0.299043
  H      -4.081983     -2.493173      3.591101
  H      -1.016138      0.524756      3.130059
  H      -2.511174      1.425053      2.823473
  H      -1.773065      0.317452      0.931014
  H      -1.445599      0.265927     -1.256649
  H      -7.936266     10.949903      6.833070
  H      -7.005051     11.399507      5.392144
  H      -8.770562     11.708418      5.439456
  H      -5.883489      9.681444      6.513539
  H      -4.034961      8.722385      7.335753
  H      -2.910772      5.448254      5.364922
  H      -3.030230      5.813634      7.082836
  H      -7.095638      5.176197      4.831106
  H      -9.216623      7.944024      4.093558
  H     -11.596622      6.079638      3.912394
  H     -12.604636      4.976821      4.919252
  H     -12.833468      6.750847      4.985568
  H      -9.601134      5.987735      8.127517
  H      -7.122655      3.654526      9.144524
  H      -6.541357      1.732474      5.315885
  H      -6.927126      0.363394      6.379535
  H      -8.609106      2.147372      5.160869
  H     -11.020187      4.324953      4.025802
  N      -4.178306      2.693774      4.086732
  H      -4.446674      2.903222      3.121751
94
Coordinates from ORCA-job orca E -6660.421783293006
  N      -2.078556      1.122503      4.856193
  Mo     -3.563750      2.168680      5.638064
  N      -4.949061      1.074102      6.506986
  C      -4.646017      0.122872      7.578510
  C      -3.145684     -0.070471      7.678397
  N      -2.465319      1.225940      7.440110
  C      -1.052516      1.037454      7.054155
  C      -1.025964      0.483903      5.643985
  C      -2.636432      2.203271      8.537828
  C      -2.333300      3.593538      7.997589
  N      -2.895628      3.739746      6.649529
  H      -0.042597      0.681732      5.182616
  H      -1.166759     -0.611642      5.631805
  H      -0.563169      2.019414      7.077409
  H      -0.531499      0.374705      7.764973
  H      -2.780194      4.337004      8.676998
  H      -1.246175      3.794996      7.979640
  H      -3.687378      2.160948      8.854262
  H      -1.995828      1.948775      9.399902
  H      -5.124044     -0.847563      7.355369
  H      -5.075853      0.490222      8.523392
  H      -2.816731     -0.756486      6.888287
  H      -2.853558     -0.491242      8.654957
  C      -2.674563     -2.647871     -3.190715
  C      -3.532156     -2.965998     -1.996910
  O      -4.432341     -3.794154     -2.071615
  C      -3.280365     -2.287063     -0.664731
  C      -3.882191     -2.883392      0.441767
  C      -3.735344     -2.375535      1.736113
  O      -4.335504     -3.016459      2.753685
  C      -2.962052     -1.194205      1.931702
  C      -2.831450     -0.644289      3.276772
  O      -3.352202     -1.199411      4.264306
  C      -2.063041      0.669927      3.479560
  C      -2.362190     -0.586087      0.807689
  C      -2.500872     -1.113047     -0.470040
  O      -1.921339     -0.512241     -1.553546
  C      -7.934079     11.039758      5.693874
  C      -8.237312      9.680262      5.132160
  O      -9.269791      9.502713      4.456511
  C      -7.324407      8.548960      5.385446
  C      -6.116790      8.710496      6.086781
  C      -5.256644      7.642977      6.323567
  O      -4.073516      7.804432      6.992472
  C      -5.630713      6.344336      5.892445
  C      -4.858262      5.104403      6.143560
  O      -5.436644      4.017367      6.112008
  C      -3.342862      5.083039      6.325190
  C      -6.837140      6.177731      5.199178
  C      -7.675732      7.254266      4.906466
  O      -8.792517      7.037344      4.192395
  C     -12.109126      5.929390      4.905862
  C     -11.103328      6.068408      6.027514
  O     -11.100459      7.083168      6.715345
  C     -10.115756      4.968414      6.316697
  C      -9.406598      5.105591      7.514447
  C      -8.430730      4.194523      7.914869
  O      -7.787950      4.405758      9.079993
  C      -8.108763      3.104785      7.052616
  C      -6.947909      2.274349      7.376949
  O      -6.377795      2.373895      8.480918
  C      -6.371093      1.315437      6.320990
  C      -8.828080      2.958847      5.855244
  C      -9.824794      3.855236      5.478681
  O     -10.421320      3.587875      4.279700
  H      -2.901462     -1.634418     -3.553800
  H      -2.884810     -3.378643     -3.979155
  H      -1.607113     -2.648840     -2.930013
  H      -4.486068     -3.777431      0.281737
  H      -4.099746     -2.488092      3.576582
  H      -1.023260      0.522907      3.132698
  H      -2.515480      1.429463      2.827265
  H      -1.768485      0.322202      0.932879
  H      -1.427965      0.271931     -1.251685
  H      -7.871307     10.995896      6.791769
  H      -6.965284     11.408556      5.324232
  H      -8.726273     11.735979      5.400619
  H      -5.838187      9.699717      6.455973
  H      -3.983043      8.738354      7.256764
  H      -2.910391      5.447663      5.374191
  H      -3.036063      5.807795      7.091696
  H      -7.123206      5.178612      4.872185
  H      -9.230639      7.953861      4.125703
  H     -11.606926      6.057157      3.929512
  H     -12.626664      4.957324      4.928607
  H     -12.850769      6.731235      4.993825
  H      -9.625606      5.966709      8.146359
  H      -7.133710      3.644864      9.157459
  H      -6.544456      1.734922      5.324559
  H      -6.932156      0.362603      6.382703
  H      -8.613686      2.137750      5.171497
  H     -11.044811      4.298474      4.046357
  N      -4.186087      2.696808      4.094999
  H      -4.455851      2.915761      3.132485
94
Coordinates from ORCA-job orca E -6660.421837024818
  N      -2.076650      1.127444      4.856037
  Mo     -3.564542      2.168369      5.638744
  N      -4.948911      1.069694      6.502875
  C      -4.646661      0.115945      7.572205
  C      -3.145653     -0.074943      7.675174
  N      -2.467616      1.223115      7.440453
  C      -1.053832      1.039638      7.055411
  C      -1.024003      0.488949      5.644051
  C      -2.641469      2.195944      8.541472
  C      -2.345776      3.589402      8.005855
  N      -2.906635      3.737148      6.657554
  H      -0.040163      0.688838      5.184648
  H      -1.163137     -0.606623      5.630185
  H      -0.567850      2.023222      7.081049
  H      -0.531540      0.377166      7.765528
  H      -2.798388      4.328408      8.686319
  H      -1.259799      3.797157      7.989840
  H      -3.691424      2.146869      8.860114
  H      -1.997668      1.941898      9.401216
  H      -5.122432     -0.854684      7.345486
  H      -5.079035      0.480152      8.517042
  H      -2.813549     -0.759557      6.885169
  H      -2.855021     -0.496132      8.651922
  C      -2.673212     -2.641170     -3.190981
  C      -3.526889     -2.964090     -1.995710
  O      -4.423940     -3.795776     -2.069517
  C      -3.276302     -2.284226     -0.663819
  C      -3.878408     -2.880314      0.442745
  C      -3.732305     -2.371800      1.736706
  O      -4.332132     -3.013226      2.754250
  C      -2.959761     -1.190296      1.932297
  C      -2.830932     -0.639627      3.277201
  O      -3.352303     -1.194361      4.264732
  C      -2.062440      0.674523      3.480148
  C      -2.358746     -0.582909      0.808782
  C      -2.497080     -1.110146     -0.469076
  O      -1.916737     -0.509479     -1.552241
  C      -7.889370     11.068817      5.665225
  C      -8.216189      9.705152      5.127532
  O      -9.261652      9.529550      4.471915
  C      -7.311725      8.567272      5.383344
  C      -6.092031      8.725535      6.063845
  C      -5.239000      7.652348      6.301034
  O      -4.042848      7.812181      6.946592
  C      -5.632244      6.351636      5.892413
  C      -4.866146      5.107631      6.146462
  O      -5.449242      4.023332      6.114959
  C      -3.351422      5.081755      6.334564
  C      -6.850545      6.188817      5.219177
  C      -7.682767      7.270211      4.926010
  O      -8.811542      7.056122      4.230408
  C     -12.123216      5.906438      4.908836
  C     -11.128837      6.039818      6.041268
  O     -11.141601      7.045912      6.741634
  C     -10.134243      4.944718      6.325634
  C      -9.425502      5.081687      7.523559
  C      -8.442960      4.176016      7.919573
  O      -7.800268      4.387570      9.084686
  C      -8.114507      3.091415      7.053091
  C      -6.949955      2.264808      7.375004
  O      -6.378670      2.364641      8.478165
  C      -6.370607      1.311675      6.315556
  C      -8.833704      2.945393      5.855527
  C      -9.836905      3.836395      5.483336
  O     -10.433336      3.568726      4.284379
  H      -2.900890     -1.626412     -3.549760
  H      -2.885568     -3.369261     -3.981340
  H      -1.605016     -2.643179     -2.933306
  H      -4.481641     -3.774821      0.283074
  H      -4.096316     -2.485603      3.577156
  H      -1.022752      0.527322      3.132417
  H      -2.516468      1.433961      2.828712
  H      -1.765320      0.325601      0.933651
  H      -1.424515      0.275244     -1.249855
  H      -7.809980     11.039822      6.762529
  H      -6.922796     11.422850      5.276074
  H      -8.678781     11.769255      5.374348
  H      -5.797025      9.716782      6.414419
  H      -3.940701      8.748397      7.198387
  H      -2.912303      5.449876      5.388199
  H      -3.047087      5.802716      7.105626
  H      -7.151431      5.188826      4.908815
  H      -9.242399      7.975447      4.160305
  H     -11.610910      6.035389      3.937975
  H     -12.643568      4.935555      4.924456
  H     -12.864638      6.708902      4.992336
  H      -9.649646      5.939073      8.158747
  H      -7.138446      3.632686      9.157292
  H      -6.542282      1.736682      5.321229
  H      -6.932038      0.358645      6.370925
  H      -8.615523      2.127661      5.168999
  H     -11.069168      4.270888      4.058909
  N      -4.186088      2.706011      4.098601
  H      -4.453969      2.937039      3.138359
94
Coordinates from ORCA-job orca E -6660.421893235117
  N      -2.078797      1.128077      4.856018
  Mo     -3.568248      2.164621      5.639570
  N      -4.951327      1.065136      6.502568
  C      -4.649562      0.109742      7.570303
  C      -3.147895     -0.078759      7.675661
  N      -2.471694      1.220114      7.441408
  C      -1.057611      1.040070      7.056319
  C      -1.025776      0.490520      5.644691
  C      -2.647413      2.191290      8.543631
  C      -2.356930      3.586264      8.009521
  N      -2.916506      3.733059      6.660933
  H      -0.041763      0.691883      5.186355
  H      -1.163536     -0.605295      5.630269
  H      -0.574124      2.024871      7.082960
  H      -0.533974      0.378277      7.766152
  H      -2.813207      4.323398      8.689603
  H      -1.271593      3.797900      7.994617
  H      -3.696925      2.138057      8.863036
  H      -2.001751      1.939071      9.402514
  H      -5.123271     -0.861426      7.341702
  H      -5.083646      0.471915      8.515067
  H      -2.813306     -0.763499      6.886790
  H      -2.858050     -0.498482      8.653260
  C      -2.660105     -2.635869     -3.193366
  C      -3.513798     -2.961902     -1.998927
  O      -4.407095     -3.797579     -2.073362
  C      -3.267249     -2.280846     -0.666913
  C      -3.870408     -2.877976      0.438698
  C      -3.727947     -2.368785      1.732826
  O      -4.329196     -3.010801      2.748912
  C      -2.957542     -1.186123      1.929887
  C      -2.831399     -0.635892      3.274588
  O      -3.354187     -1.191072      4.261439
  C      -2.063405      0.677944      3.479421
  C      -2.355315     -0.577962      0.807622
  C      -2.490767     -1.105116     -0.470625
  O      -1.909665     -0.502950     -1.552468
  C      -7.844350     11.096272      5.632612
  C      -8.197657      9.727169      5.126506
  O      -9.257999      9.552753      4.494824
  C      -7.300485      8.583762      5.382666
  C      -6.066800      8.739317      6.037860
  C      -5.219876      7.661100      6.274166
  O      -4.010053      7.819949      6.893903
  C      -5.632506      6.358404      5.890587
  C      -4.872265      5.110435      6.146443
  O      -5.461293      4.029519      6.118511
  C      -3.357507      5.078558      6.335898
  C      -6.864821      6.198528      5.242645
  C      -7.692587      7.283912      4.951057
  O      -8.836593      7.071073      4.280520
  C     -12.135001      5.890376      4.914123
  C     -11.152607      6.015889      6.057829
  O     -11.178230      7.013800      6.769307
  C     -10.153140      4.923964      6.338193
  C      -9.444616      5.060171      7.536300
  C      -8.456226      4.159131      7.928020
  O      -7.813701      4.370071      9.093302
  C      -8.122240      3.079332      7.057528
  C      -6.953149      2.257873      7.376104
  O      -6.380487      2.358740      8.478335
  C      -6.372846      1.307695      6.314785
  C      -8.842252      2.933101      5.860398
  C      -9.851002      3.819679      5.492330
  O     -10.447734      3.551549      4.293761
  H      -2.888623     -1.621043     -3.551275
  H      -2.870313     -3.363548     -3.984684
  H      -1.592154     -2.636601     -2.934516
  H      -4.471337     -3.773847      0.278099
  H      -4.096319     -2.482576      3.572367
  H      -1.023239      0.530840      3.132956
  H      -2.516985      1.438977      2.829403
  H      -1.763428      0.331430      0.933479
  H      -1.420215      0.283168     -1.249186
  H      -7.742529     11.086328      6.728438
  H      -6.882604     11.433908      5.218002
  H      -8.632362     11.799920      5.345477
  H      -5.755426      9.732548      6.368109
  H      -3.897114      8.758197      7.133326
  H      -2.914064      5.446709      5.391714
  H      -3.052960      5.797804      7.108541
  H      -7.181374      5.197480      4.951782
  H      -9.261443      7.992929      4.207076
  H     -11.611941      6.016832      3.948804
  H     -12.661727      4.922618      4.924257
  H     -12.873316      6.696254      4.991677
  H      -9.673328      5.913942      8.174740
  H      -7.147405      3.618839      9.162703
  H      -6.543586      1.735797      5.321602
  H      -6.934344      0.354477      6.366876
  H      -8.621120      2.118446      5.171121
  H     -11.096427      4.244580      4.076530
  N      -4.192150      2.708443      4.103026
  H      -4.460400      2.948606      3.145235
94
Coordinates from ORCA-job orca E -6660.421960417866
  N      -2.082952      1.128355      4.851500
  Mo     -3.576281      2.157938      5.634639
  N      -4.957093      1.058437      6.498888
  C      -4.654175      0.100201      7.563156
  C      -3.151770     -0.083432      7.671020
  N      -2.480005      1.217672      7.437709
  C      -1.064915      1.044042      7.053440
  C      -1.029086      0.494927      5.642157
  C      -2.660599      2.186684      8.541210
  C      -2.380204      3.584387      8.008811
  N      -2.935136      3.727576      6.658123
  H      -0.045170      0.699759      5.185178
  H      -1.163268     -0.601595      5.627964
  H      -0.586225      2.031198      7.081144
  H      -0.538796      0.384324      7.763504
  H      -2.845415      4.317723      8.686948
  H      -1.296422      3.804621      7.998056
  H      -3.709048      2.125226      8.862561
  H      -2.011222      1.938827      9.398588
  H      -5.123943     -0.872109      7.331161
  H      -5.090615      0.457746      8.508574
  H      -2.813200     -0.767639      6.883414
  H      -2.862394     -0.501327      8.649565
  C      -2.629871     -2.641752     -3.195900
  C      -3.487991     -2.968307     -2.004721
  O      -4.378684     -3.806489     -2.081643
  C      -3.248061     -2.285299     -0.672508
  C      -3.854550     -2.882589      0.431478
  C      -3.718196     -2.371463      1.725765
  O      -4.322698     -3.012803      2.740147
  C      -2.950326     -1.187324      1.924552
  C      -2.829315     -0.635968      3.268469
  O      -3.354564     -1.191022      4.254466
  C      -2.064124      0.679505      3.474047
  C      -2.345022     -0.579202      0.803978
  C      -2.474707     -1.107734     -0.474238
  O      -1.890389     -0.505506     -1.554255
  C      -7.800610     11.127013      5.602850
  C      -8.181471      9.754498      5.127717
  O      -9.257671      9.584113      4.521989
  C      -7.293338      8.604262      5.382378
  C      -6.046225      8.753167      6.013178
  C      -5.207863      7.667922      6.247353
  O      -3.985479      7.821456      6.843722
  C      -5.640991      6.365512      5.885090
  C      -4.887687      5.112090      6.139930
  O      -5.483546      4.035211      6.115514
  C      -3.372801      5.073350      6.328983
  C      -6.886574      6.212371      5.261515
  C      -7.708254      7.303981      4.974468
  O      -8.868083      7.097599      4.330159
  C     -12.137110      5.891303      4.929505
  C     -11.170952      6.000065      6.088693
  O     -11.209305      6.986128      6.816012
  C     -10.169568      4.907902      6.362704
  C      -9.457537      5.041851      7.559093
  C      -8.463269      4.144191      7.943561
  O      -7.816541      4.354676      9.106408
  C      -8.128544      3.068251      7.068431
  C      -6.955498      2.249913      7.379572
  O      -6.377178      2.351195      8.478777
  C      -6.378905      1.301998      6.314503
  C      -8.853488      2.922876      5.874400
  C      -9.867265      3.806489      5.512850
  O     -10.467604      3.537091      4.316352
  H      -2.857038     -1.627190     -3.555327
  H      -2.835623     -3.370021     -3.987841
  H      -1.563116     -2.641776     -2.932048
  H      -4.452750     -3.780022      0.269629
  H      -4.093680     -2.482899      3.563810
  H      -1.023004      0.533515      3.130639
  H      -2.517018      1.440846      2.823752
  H      -1.754616      0.330895      0.931093
  H      -1.405155      0.282923     -1.250386
  H      -7.675484     11.133957      6.696341
  H      -6.844697     11.448191      5.162705
  H      -8.586988     11.834835      5.321295
  H      -5.717737      9.746698      6.325537
  H      -3.861659      8.760246      7.075423
  H      -2.925928      5.438846      5.385562
  H      -3.066860      5.792400      7.101482
  H      -7.219509      5.212216      4.985940
  H      -9.284884      8.023463      4.257966
  H     -11.598385      6.008293      3.971950
  H     -12.679844      4.931923      4.933624
  H     -12.865171      6.707240      4.997764
  H      -9.687441      5.892396      8.201358
  H      -7.146482      3.606475      9.170772
  H      -6.551592      1.733343      5.322979
  H      -6.940346      0.348624      6.365052
  H      -8.633255      2.110619      5.181892
  H     -11.133927      4.216829      4.110846
  N      -4.203958      2.707659      4.101983
  H      -4.475303      2.960863      3.148427
94
Coordinates from ORCA-job orca E -6660.422032103333
  N      -2.086201      1.127251      4.849928
  Mo     -3.583195      2.150831      5.631681
  N      -4.963519      1.052245      6.495950
  C      -4.659420      0.090403      7.556540
  C      -3.156566     -0.089313      7.666569
  N      -2.488244      1.214123      7.436118
  C      -1.071935      1.045978      7.053648
  C      -1.031925      0.497612      5.642651
  C      -2.674966      2.181170      8.540387
  C      -2.401452      3.581081      8.010223
  N      -2.951463      3.721619      6.657415
  H      -0.048018      0.705649      5.187063
  H      -1.162564     -0.599524      5.628032
  H      -0.597180      2.035059      7.083045
  H      -0.544184      0.387777      7.763997
  H      -2.873963      4.311221      8.686787
  H      -1.318902      3.808003      8.003968
  H      -3.723546      2.113894      8.859951
  H      -2.025167      1.936420      9.398311
  H      -5.126141     -0.882435      7.320686
  H      -5.097790      0.443299      8.502900
  H      -2.814635     -0.771539      6.878693
  H      -2.867794     -0.507417      8.645212
  C      -2.605710     -2.640425     -3.199881
  C      -3.465433     -2.970365     -2.010688
  O      -4.353861     -3.810652     -2.090117
  C      -3.230980     -2.286374     -0.678034
  C      -3.838071     -2.885874      0.424526
  C      -3.706924     -2.374221      1.719367
  O      -4.311858     -3.016632      2.732431
  C      -2.943101     -1.187351      1.919959
  C      -2.826406     -0.635867      3.263573
  O      -3.352174     -1.192597      4.248745
  C      -2.063328      0.680538      3.471281
  C      -2.337374     -0.577131      0.800511
  C      -2.462394     -1.105837     -0.477893
  O      -1.878166     -0.501549     -1.556669
  C      -7.759159     11.154502      5.567937
  C      -8.167241      9.777935      5.129001
  O      -9.260788      9.609810      4.553911
  C      -7.286804      8.622354      5.382821
  C      -6.025418      8.767145      5.985851
  C      -5.193313      7.676910      6.218672
  O      -3.957429      7.828429      6.787611
  C      -5.645288      6.373944      5.881845
  C      -4.899033      5.115445      6.135673
  O      -5.502043      4.042881      6.114006
  C      -3.383980      5.068106      6.324034
  C      -6.904482      6.225116      5.285200
  C      -7.722731      7.320495      5.002120
  O      -8.898279      7.117110      4.386371
  C     -12.135000      5.891033      4.937891
  C     -11.187419      5.984752      6.113464
  O     -11.238649      6.960033      6.854297
  C     -10.186280      4.891515      6.385093
  C      -9.469711      5.025728      7.578845
  C      -8.470155      4.131443      7.957526
  O      -7.817562      4.343775      9.116535
  C      -8.136282      3.057160      7.079924
  C      -6.959202      2.242822      7.383883
  O      -6.374741      2.346033      8.479845
  C      -6.386025      1.296286      6.315801
  C      -8.867506      2.909956      5.890210
  C      -9.885778      3.790631      5.533974
  O     -10.491569      3.518249      4.340820
  H      -2.834875     -1.626447     -3.559599
  H      -2.806711     -3.369080     -3.992669
  H      -1.539681     -2.637202     -2.932945
  H      -4.432395     -3.785602      0.261178
  H      -4.085180     -2.485728      3.556561
  H      -1.021193      0.536694      3.130751
  H      -2.515550      1.442527      2.821311
  H      -1.749856      0.334536      0.929363
  H      -1.397044      0.289254     -1.252539
  H      -7.606817     11.181091      6.657664
  H      -6.811346     11.456794      5.098040
  H      -8.544733     11.865704      5.292630
  H      -5.681218      9.761745      6.277198
  H      -3.823528      8.768492      7.008210
  H      -2.933647      5.429846      5.381040
  H      -3.076105      5.786898      7.096111
  H      -7.251641      5.224996      5.027239
  H      -9.310261      8.045850      4.315245
  H     -11.579025      5.993556      3.989035
  H     -12.695344      4.941336      4.938165
  H     -12.850993      6.718547      4.993054
  H      -9.699302      5.875183      8.222635
  H      -7.145422      3.597205      9.177214
  H      -6.561314      1.729113      5.325257
  H      -6.946630      0.342534      6.366805
  H      -8.649414      2.098244      5.196284
  H     -11.173844      4.185444      4.146429
  N      -4.213279      2.704955      4.102185
  H      -4.488472      2.970299      3.152995
94
Coordinates from ORCA-job orca E -6660.422111296869
  N      -2.093575      1.126098      4.843699
  Mo     -3.594776      2.142291      5.624132
  N      -4.974548      1.046373      6.491556
  C      -4.667485      0.080299      7.547521
  C      -3.164179     -0.095123      7.657820
  N      -2.499560      1.210845      7.430125
  C      -1.082127      1.047910      7.049090
  C      -1.038455      0.500273      5.637981
  C      -2.692759      2.176785      8.534093
  C      -2.426542      3.578603      8.005010
  N      -2.971856      3.715673      6.649838
  H      -0.054716      0.712062      5.183699
  H      -1.165025     -0.597396      5.622347
  H      -0.610967      2.038766      7.079762
  H      -0.552350      0.391295      7.759409
  H      -2.906667      4.305334      8.679927
  H      -1.345560      3.813142      8.003187
  H      -3.741307      2.103977      8.852136
  H      -2.042440      1.935682      9.392620
  H      -5.131001     -0.892839      7.306598
  H      -5.107299      0.427129      8.495594
  H      -2.819689     -0.774753      6.868802
  H      -2.875078     -0.514511      8.635841
  C      -2.561007     -2.654328     -3.203728
  C      -3.427059     -2.984059     -2.019008
  O      -4.312354     -3.827230     -2.101779
  C      -3.202402     -2.296597     -0.686348
  C      -3.812040     -2.897194      0.414051
  C      -3.690391     -2.382638      1.708800
  O      -4.297637     -3.025192      2.720265
  C      -2.932984     -1.191693      1.911144
  C      -2.824191     -0.638239      3.254595
  O      -3.353389     -1.195143      4.237757
  C      -2.066998      0.681539      3.463970
  C      -2.325101     -0.580027      0.793252
  C      -2.440917     -1.111623     -0.484585
  O      -1.854556     -0.506654     -1.561755
  C      -7.721359     11.183694      5.546750
  C      -8.155683      9.805375      5.139829
  O      -9.266048      9.641647      4.595904
  C      -7.282510      8.643835      5.388034
  C      -6.006558      8.782132      5.961656
  C      -5.181350      7.685876      6.190239
  O      -3.931421      7.831612      6.730035
  C      -5.653156      6.384103      5.877562
  C      -4.915600      5.119265      6.128197
  O      -5.526937      4.051710      6.110879
  C      -3.399941      5.062567      6.312078
  C      -6.926003      6.241986      5.308872
  C      -7.740089      7.342135      5.032497
  O      -8.931452      7.144528      4.446367
  C     -12.130173      5.899846      4.952477
  C     -11.203845      5.975452      6.145984
  O     -11.268100      6.938937      6.900949
  C     -10.203318      4.880566      6.414543
  C      -9.478621      5.016547      7.603387
  C      -8.473516      4.125472      7.975144
  O      -7.811876      4.340867      9.128347
  C      -8.143801      3.051379      7.095850
  C      -6.963070      2.239875      7.390733
  O      -6.369532      2.345258      8.481850
  C      -6.397722      1.292588      6.319147
  C      -8.884662      2.900639      5.912909
  C      -9.907845      3.778336      5.563238
  O     -10.522733      3.500851      4.375803
  H      -2.792655     -1.642806     -3.568686
  H      -2.753032     -3.386767     -3.995247
  H      -1.496840     -2.645025     -2.929528
  H      -4.401234     -3.800025      0.249104
  H      -4.077981     -2.490550      3.544181
  H      -1.023956      0.543477      3.124453
  H      -2.521650      1.442309      2.814354
  H      -1.742534      0.334571      0.923786
  H      -1.379353      0.287644     -1.257449
  H      -7.541959     11.225427      6.631806
  H      -6.782152     11.466557      5.048244
  H      -8.505262     11.899894      5.279896
  H      -5.646066      9.776538      6.233275
  H      -3.784989      8.772306      6.939590
  H      -2.949578      5.417827      5.366848
  H      -3.086751      5.782750      7.080847
  H      -7.287496      5.242830      5.067258
  H      -9.337315      8.076660      4.377863
  H     -11.554246      5.978954      4.014010
  H     -12.715529      4.964733      4.950848
  H     -12.827766      6.743868      4.990183
  H      -9.705376      5.866289      8.247801
  H      -7.137906      3.595765      9.184578
  H      -6.577824      1.726304      5.329742
  H      -6.958919      0.339445      6.372807
  H      -8.671357      2.087721      5.218864
  H     -11.221404      4.154579      4.193988
  N      -4.230927      2.700381      4.099210
  H      -4.513273      2.977876      3.155573
94
Coordinates from ORCA-job orca E -6660.422197850588
  N      -2.097528      1.123985      4.837243
  Mo     -3.603193      2.134782      5.613963
  N      -4.984674      1.043495      6.485316
  C      -4.674984      0.074297      7.538182
  C      -3.171484     -0.098419      7.648451
  N      -2.508751      1.209183      7.423251
  C      -1.090052      1.049057      7.044988
  C      -1.042425      0.501109      5.633712
  C      -2.708049      2.175799      8.525180
  C      -2.446777      3.578326      7.995148
  N      -2.989201      3.712023      6.637984
  H      -0.058333      0.715396      5.181297
  H      -1.165689     -0.596825      5.617513
  H      -0.620952      2.040957      7.076181
  H      -0.559625      0.393976      7.756162
  H      -2.932314      4.302843      8.668620
  H      -1.367203      3.819048      7.995946
  H      -3.756951      2.100042      8.840935
  H      -2.058588      1.937882      9.385186
  H      -5.136501     -0.898602      7.292528
  H      -5.116157      0.416366      8.487458
  H      -2.825653     -0.775706      6.857979
  H      -2.882378     -0.520009      8.625525
  C      -2.517436     -2.674030     -3.204789
  C      -3.390729     -3.001804     -2.024846
  O      -4.275394     -3.845164     -2.111495
  C      -3.175386     -2.310789     -0.692362
  C      -3.788030     -2.911184      0.406063
  C      -3.675160     -2.393392      1.700265
  O      -4.284226     -3.036221      2.710595
  C      -2.923630     -1.198761      1.903517
  C      -2.823380     -0.641674      3.246819
  O      -3.356526     -1.197314      4.228169
  C      -2.068214      0.679327      3.457562
  C      -2.312697     -0.586998      0.786944
  C      -2.419652     -1.122339     -0.489939
  O      -1.830641     -0.518185     -1.566157
  C      -7.695484     11.209862      5.547877
  C      -8.150031      9.831621      5.163116
  O      -9.275618      9.671777      4.649773
  C      -7.279636      8.665583      5.397923
  C      -5.989360      8.798181      5.940452
  C      -5.168286      7.696971      6.159973
  O      -3.904141      7.836551      6.668061
  C      -5.657768      6.396763      5.869738
  C      -4.929248      5.125598      6.116674
  O      -5.549104      4.063251      6.103546
  C      -3.412980      5.059417      6.296267
  C      -6.943664      6.260939      5.329333
  C      -7.755331      7.364881      5.062833
  O      -8.961251      7.172629      4.505792
  C     -12.122432      5.914063      4.960054
  C     -11.223810      5.965584      6.175731
  O     -11.307759      6.911970      6.950033
  C     -10.222151      4.870088      6.439992
  C      -9.491109      5.007134      7.624970
  C      -8.480336      4.119729      7.990206
  O      -7.812018      4.336989      9.139203
  C      -8.152242      3.047489      7.108279
  C      -6.967353      2.239344      7.394829
  O      -6.366094      2.346089      8.481798
  C      -6.408324      1.292033      6.319770
  C      -8.900783      2.893671      5.930837
  C      -9.929419      3.767693      5.587553
  O     -10.552680      3.485340      4.405509
  H      -2.751909     -1.665450     -3.576163
  H      -2.700800     -3.410976     -3.994174
  H      -1.455225     -2.658301     -2.923504
  H      -4.373184     -3.816495      0.240098
  H      -4.070810     -2.498469      3.534160
  H      -1.024621      0.544100      3.118741
  H      -2.523519      1.438721      2.806791
  H      -1.735019      0.330549      0.918574
  H      -1.359706      0.278676     -1.261865
  H      -7.490321     11.258860      6.627933
  H      -6.765726     11.477734      5.023773
  H      -8.478870     11.930972      5.293393
  H      -5.614858      9.791890      6.195013
  H      -3.744619      8.777784      6.865274
  H      -2.963758      5.407159      5.347844
  H      -3.093055      5.781438      7.060505
  H      -7.317168      5.262619      5.103198
  H      -9.362420      8.107200      4.441904
  H     -11.523020      5.972790      4.035711
  H     -12.733747      4.995111      4.948639
  H     -12.800278      6.774520      4.981456
  H      -9.716845      5.856161      8.270713
  H      -7.135889      3.593647      9.191126
  H      -6.592590      1.726670      5.331467
  H      -6.970676      0.339793      6.375412
  H      -8.690277      2.080424      5.236371
  H     -11.265636      4.126749      4.235803
  N      -4.244602      2.695599      4.092691
  H      -4.535125      2.984261      3.154773
94
Coordinates from ORCA-job orca E -6660.422291267395
  N      -2.099383      1.123466      4.831957
  Mo     -3.608681      2.130490      5.605645
  N      -4.991646      1.042788      6.480194
  C      -4.680567      0.073030      7.532755
  C      -3.176920     -0.098961      7.642571
  N      -2.514270      1.208828      7.418152
  C      -1.095018      1.049403      7.041822
  C      -1.044789      0.501099      5.630018
  C      -2.717007      2.177226      8.517506
  C      -2.458107      3.579299      7.985192
  N      -3.000850      3.710723      6.627456
  H      -0.060042      0.716180      5.179417
  H      -1.166808     -0.596761      5.613323
  H      -0.626482      2.041605      7.072885
  H      -0.564584      0.395257      7.753778
  H      -2.945494      4.303229      8.658029
  H      -1.379394      3.823436      7.985479
  H      -3.766372      2.101061      8.831465
  H      -2.068889      1.941630      9.379126
  H      -5.141644     -0.899587      7.285261
  H      -5.122406      0.413852      8.482152
  H      -2.831451     -0.775345      6.851120
  H      -2.887658     -0.522144      8.618908
  C      -2.482869     -2.693548     -3.203691
  C      -3.364098     -3.016135     -2.028280
  O      -4.248967     -3.859004     -2.117571
  C      -3.155673     -2.321981     -0.696252
  C      -3.771871     -2.920762      0.400723
  C      -3.665377     -2.399951      1.694048
  O      -4.277635     -3.041888      2.703267
  C      -2.916776     -1.203738      1.897661
  C      -2.822174     -0.644153      3.240992
  O      -3.360191     -1.197460      4.220631
  C      -2.069152      0.677941      3.452929
  C      -2.302424     -0.593117      0.782283
  C      -2.403006     -1.131736     -0.493772
  O      -1.811221     -0.529064     -1.569394
  C      -7.663419     11.236665      5.557127
  C      -8.137087      9.860289      5.187742
  O      -9.273923      9.706872      4.697903
  C      -7.271518      8.688048      5.411014
  C      -5.969586      8.813303      5.926613
  C      -5.153569      7.706544      6.136905
  O      -3.876979      7.838353      6.614940
  C      -5.659922      6.408594      5.866738
  C      -4.939177      5.131853      6.109654
  O      -5.565853      4.073643      6.099738
  C      -3.421943      5.058408      6.283656
  C      -6.957278      6.280405      5.352004
  C      -7.764455      7.389103      5.093253
  O      -8.981761      7.202761      4.559396
  C     -12.132910      5.907998      4.964831
  C     -11.254328      5.944495      6.195587
  O     -11.359098      6.875621      6.985402
  C     -10.244339      4.854814      6.454388
  C      -9.508320      4.996119      7.635773
  C      -8.489810      4.115450      7.995695
  O      -7.816766      4.336697      9.141322
  C      -8.159698      3.045243      7.112214
  C      -6.970720      2.241345      7.394433
  O      -6.364604      2.351033      8.478381
  C      -6.415105      1.293446      6.318106
  C      -8.913003      2.886691      5.938347
  C      -9.949145      3.754092      5.600580
  O     -10.578943      3.466639      4.423217
  H      -2.718647     -1.688066     -3.582722
  H      -2.659353     -3.435624     -3.989862
  H      -1.422546     -2.672767     -2.915942
  H      -4.355355     -3.827110      0.234353
  H      -4.070288     -2.501485      3.526355
  H      -1.025258      0.545416      3.113662
  H      -2.526445      1.435552      2.801343
  H      -1.727786      0.326303      0.914417
  H      -1.342166      0.268837     -1.264793
  H      -7.438549     11.289317      6.633009
  H      -6.740245     11.490209      5.014482
  H      -8.443693     11.964334      5.312274
  H      -5.581294      9.805470      6.165928
  H      -3.703166      8.780044      6.797529
  H      -2.975931      5.400433      5.331710
  H      -3.094345      5.781697      7.043252
  H      -7.342576      5.283292      5.141032
  H      -9.377607      8.139269      4.497227
  H     -11.518497      5.953437      4.050163
  H     -12.761123      5.000118      4.946218
  H     -12.798069      6.778431      4.975986
  H      -9.736614      5.843574      8.282729
  H      -7.134971      3.598317      9.188887
  H      -6.601231      1.728259      5.330218
  H      -6.979315      0.342384      6.375160
  H      -8.701859      2.073612      5.243950
  H     -11.302208      4.098868      4.262847
  N      -4.255320      2.693732      4.087960
  H      -4.553627      2.989873      3.154759
94
Coordinates from ORCA-job orca E -6660.422385992929
  N      -2.098697      1.123307      4.827866
  Mo     -3.611270      2.128164      5.598613
  N      -4.995682      1.043168      6.475804
  C      -4.684194      0.075083      7.530249
  C      -3.180424     -0.097921      7.639231
  N      -2.516467      1.208795      7.414136
  C      -1.097126      1.048521      7.039391
  C      -1.044909      0.500032      5.627112
  C      -2.720048      2.179768      8.510899
  C      -2.462424      3.580632      7.975000
  N      -3.009718      3.711011      6.618569
  H      -0.059329      0.714995      5.178375
  H      -1.167119     -0.597609      5.610319
  H      -0.628103      2.040483      7.070138
  H      -0.567582      0.394608      7.752186
  H      -2.947871      4.305421      8.648373
  H      -1.384009      3.825584      7.970779
  H      -3.769498      2.104294      8.824816
  H      -2.072461      1.946419      9.373502
  H      -5.146061     -0.897433      7.283932
  H      -5.125777      0.417783      8.478931
  H      -2.836322     -0.774820      6.847508
  H      -2.890938     -0.521779      8.615216
  C      -2.457558     -2.709504     -3.200500
  C      -3.346088     -3.026617     -2.029174
  O      -4.233791     -3.866221     -2.121567
  C      -3.142499     -2.330545     -0.697446
  C      -3.763316     -2.926678      0.398258
  C      -3.660940     -2.403400      1.690723
  O      -4.277287     -3.044180      2.698468
  C      -2.912471     -1.207583      1.894745
  C      -2.823023     -0.644905      3.237543
  O      -3.365498     -1.194999      4.216322
  C      -2.068768      0.676298      3.449855
  C      -2.293214     -0.599662      0.780922
  C      -2.389728     -1.140641     -0.494648
  O      -1.794259     -0.539971     -1.569486
  C      -7.636569     11.260884      5.572200
  C      -8.124851      9.887222      5.210650
  O      -9.269916      9.739706      4.739381
  C      -7.262129      8.709662      5.421082
  C      -5.949956      8.828107      5.910836
  C      -5.138373      7.716148      6.111497
  O      -3.850657      7.841042      6.559908
  C      -5.660487      6.420089      5.861639
  C      -4.946284      5.138751      6.102917
  O      -5.578770      4.084302      6.096439
  C      -3.428549      5.059286      6.274150
  C      -6.968427      6.299332      5.371795
  C      -7.770629      7.412903      5.119615
  O      -8.998466      7.232513      4.607991
  C     -12.141679      5.899817      4.964047
  C     -11.286619      5.918094      6.211757
  O     -11.418649      6.829092      7.020632
  C     -10.266361      4.836163      6.464008
  C      -9.529509      4.979526      7.644479
  C      -8.503978      4.105449      7.999949
  O      -7.830045      4.328501      9.144888
  C      -8.168185      3.039690      7.113345
  C      -6.974177      2.241396      7.392561
  O      -6.366126      2.353022      8.474897
  C      -6.418447      1.295764      6.314370
  C      -8.922580      2.878406      5.940236
  C      -9.965542      3.739395      5.607077
  O     -10.598882      3.449318      4.432216
  H      -2.692487     -1.705876     -3.585140
  H      -2.630351     -3.454862     -3.984429
  H      -1.398706     -2.686869     -2.907900
  H      -4.347208     -3.832712      0.231634
  H      -4.074005     -2.502985      3.521527
  H      -1.024812      0.542738      3.110559
  H      -2.526076      1.433091      2.797034
  H      -1.719490      0.320341      0.913217
  H      -1.324692      0.257292     -1.263888
  H      -7.396147     11.312500      6.644820
  H      -6.718913     11.505925      5.016444
  H      -8.414572     11.994131      5.337128
  H      -5.548946      9.818509      6.135939
  H      -3.662832      8.783379      6.724615
  H      -2.984153      5.398650      5.320476
  H      -3.094848      5.782450      7.031005
  H      -7.365162      5.303410      5.177204
  H      -9.387581      8.170554      4.544033
  H     -11.511641      5.945641      4.060196
  H     -12.779363      4.998803      4.928065
  H     -12.800074      6.775394      4.971561
  H      -9.763106      5.823422      8.294227
  H      -7.142462      3.595373      9.189033
  H      -6.604316      1.733020      5.327563
  H      -6.984867      0.345728      6.369114
  H      -8.707558      2.067580      5.244500
  H     -11.327626      4.076640      4.277455
  N      -4.262519      2.694496      4.084323
  H      -4.567420      2.996212      3.155031
94
Coordinates from ORCA-job orca E -6660.422471025768
  N      -2.099044      1.122468      4.828313
  Mo     -3.614988      2.123980      5.597221
  N      -4.998987      1.039552      6.475546
  C      -4.687912      0.073113      7.531665
  C      -3.183969     -0.100047      7.640926
  N      -2.520148      1.206283      7.415031
  C      -1.100705      1.046733      7.041489
  C      -1.046384      0.498396      5.629042
  C      -2.725312      2.178711      8.510398
  C      -2.470218      3.579110      7.972346
  N      -3.020272      3.708183      6.616756
  H      -0.060080      0.713343      5.182015
  H      -1.169200     -0.599182      5.612183
  H      -0.632238      2.038937      7.072528
  H      -0.571560      0.393113      7.754914
  H      -2.955138      4.304375      8.645599
  H      -1.392083      3.825172      7.965097
  H      -3.774703      2.101934      8.824336
  H      -2.077690      1.948350      9.373788
  H      -5.150078     -0.899806      7.287588
  H      -5.129243      0.418081      8.479514
  H      -2.840026     -0.777678      6.849679
  H      -2.894399     -0.523234      8.617199
  C      -2.439859     -2.707182     -3.201647
  C      -3.334238     -3.021567     -2.034035
  O      -4.224333     -3.858273     -2.130166
  C      -3.133413     -2.326804     -0.701386
  C      -3.758344     -2.922578      0.392391
  C      -3.658235     -2.400000      1.685313
  O      -4.278947     -3.040431      2.690611
  C      -2.908112     -1.205916      1.892049
  C      -2.821468     -0.644267      3.235055
  O      -3.366960     -1.194273      4.212440
  C      -2.067521      0.676542      3.450001
  C      -2.284761     -0.598504      0.780548
  C      -2.379242     -1.138320     -0.495815
  O      -1.780392     -0.537461     -1.568690
  C      -7.597954     11.283311      5.553218
  C      -8.105455      9.911257      5.211753
  O      -9.258780      9.770689      4.759675
  C      -7.250271      8.727210      5.419974
  C      -5.928688      8.838543      5.884618
  C      -5.124001      7.721063      6.082810
  O      -3.826687      7.839793      6.503566
  C      -5.662601      6.426895      5.857979
  C      -4.954231      5.141907      6.100445
  O      -5.592015      4.090913      6.098068
  C      -3.436193      5.056880      6.270388
  C      -6.980490      6.313308      5.393654
  C      -7.776385      7.431861      5.142991
  O      -9.014976      7.256487      4.655555
  C     -12.153485      5.884480      4.970755
  C     -11.315972      5.889094      6.230565
  O     -11.469345      6.784205      7.053129
  C     -10.286577      4.814565      6.477411
  C      -9.548141      4.960720      7.656429
  C      -8.515481      4.093299      8.007235
  O      -7.839516      4.319472      9.150403
  C      -8.175395      3.030592      7.118409
  C      -6.976677      2.237821      7.394374
  O      -6.365796      2.352674      8.474498
  C      -6.421156      1.294099      6.314544
  C      -8.931513      2.866463      5.946554
  C      -9.980459      3.721675      5.617595
  O     -10.616137      3.429792      4.444496
  H      -2.672230     -1.703740     -3.588421
  H      -2.610585     -3.453069     -3.985554
  H      -1.382170     -2.685347     -2.904976
  H      -4.343344     -3.827519      0.223912
  H      -4.077821     -2.500298      3.514649
  H      -1.022931      0.543066      3.112503
  H      -2.524431      1.433995      2.797523
  H      -1.709853      0.320496      0.914665
  H      -1.309874      0.258425     -1.260975
  H      -7.341162     11.342616      6.621730
  H      -6.686045     11.515028      4.982632
  H      -8.372253     12.021875      5.322412
  H      -5.513787      9.827435      6.090363
  H      -3.625991      8.782728      6.648459
  H      -2.990895      5.394661      5.316641
  H      -3.098857      5.779494      7.026172
  H      -7.389934      5.318817      5.218836
  H      -9.396983      8.196248      4.585200
  H     -11.512977      5.929428      4.074372
  H     -12.799069      4.989451      4.922960
  H     -12.805693      6.764741      4.975748
  H      -9.786321      5.801433      8.308629
  H      -7.146093      3.591764      9.191234
  H      -6.606561      1.733945      5.328808
  H      -6.989261      0.344786      6.367062
  H      -8.713387      2.057666      5.249426
  H     -11.349067      4.053306      4.293845
  N      -4.269875      2.693669      4.086130
  H      -4.579212      3.000432      3.159958
94
Coordinates from ORCA-job orca E -6660.422550075457
  N      -2.101121      1.120613      4.828220
  Mo     -3.619653      2.119300      5.596257
  N      -5.002794      1.035946      6.476643
  C      -4.691914      0.071187      7.534245
  C      -3.187824     -0.102296      7.643040
  N      -2.524176      1.203586      7.415322
  C      -1.104749      1.044315      7.042150
  C      -1.049457      0.495910      5.629966
  C      -2.729917      2.177732      8.509466
  C      -2.477297      3.577559      7.969153
  N      -3.030499      3.705199      6.614692
  H      -0.062761      0.710569      5.183758
  H      -1.173277     -0.601652      5.613400
  H      -0.636553      2.036646      7.073302
  H      -0.575998      0.390765      7.756003
  H      -2.960838      4.303809      8.642313
  H      -1.399166      3.823664      7.958459
  H      -3.778972      2.099616      8.824169
  H      -2.081486      1.950627      9.373105
  H      -5.154648     -0.902218      7.293292
  H      -5.132059      0.418780      8.481606
  H      -2.844177     -0.780984      6.852479
  H      -2.897676     -0.524070      8.619769
  C      -2.420173     -2.704373     -3.203336
  C      -3.320907     -3.016381     -2.039898
  O      -4.213868     -3.849502     -2.140626
  C      -3.123219     -2.323342     -0.706142
  C      -3.752246     -2.919469      0.385380
  C      -3.655170     -2.397801      1.679042
  O      -4.280022     -3.038086      2.681694
  C      -2.904127     -1.204878      1.889036
  C      -2.821704     -0.643762      3.231866
  O      -3.370337     -1.193789      4.207829
  C      -2.068085      0.676741      3.449029
  C      -2.276605     -0.597497      0.780016
  C      -2.368346     -1.135878     -0.497177
  O      -1.766319     -0.534204     -1.567757
  C      -7.563010     11.303546      5.530885
  C      -8.087564      9.932707      5.210901
  O      -9.249116      9.797836      4.779257
  C      -7.238923      8.743524      5.417779
  C      -5.908308      8.848461      5.856888
  C      -5.110147      7.725953      6.054052
  O      -3.804317      7.838703      6.448802
  C      -5.664079      6.433966      5.854744
  C      -4.961070      5.145832      6.098454
  O      -5.604365      4.098608      6.101692
  C      -3.442854      5.054396      6.265791
  C      -6.991039      6.326830      5.415861
  C      -7.781459      7.449778      5.166915
  O      -9.030835      7.279300      4.705509
  C     -12.160152      5.873725      4.976727
  C     -11.344485      5.861274      6.250932
  O     -11.522407      6.737367      7.088875
  C     -10.306188      4.794320      6.492523
  C      -9.567462      4.941938      7.671150
  C      -8.528018      4.080747      8.017287
  O      -7.850895      4.309058      9.159273
  C      -8.183154      3.021833      7.125606
  C      -6.979519      2.235184      7.397983
  O      -6.365906      2.353480      8.476028
  C      -6.424609      1.292622      6.316831
  C      -8.940302      2.855804      5.954541
  C      -9.994211      3.706091      5.629113
  O     -10.631503      3.412790      4.457183
  H      -2.649422     -1.700955     -3.592111
  H      -2.588232     -3.450516     -3.987591
  H      -1.363883     -2.683525     -2.901737
  H      -4.337654     -3.823662      0.214544
  H      -4.080615     -2.498991      3.506883
  H      -1.022959      0.543230      3.113347
  H      -2.524110      1.435501      2.797401
  H      -1.700831      0.320637      0.916244
  H      -1.295706      0.260851     -1.258092
  H      -7.289396     11.371096      6.594843
  H      -6.658062     11.524409      4.945212
  H      -8.335202     12.045870      5.304804
  H      -5.480698      9.835877      6.042845
  H      -3.591927      8.781902      6.573616
  H      -2.997046      5.389811      5.311579
  H      -3.101278      5.776801      7.020098
  H      -7.412204      5.334021      5.260337
  H      -9.405610      8.220777      4.627430
  H     -11.507085      5.921719      4.089832
  H     -12.811819      4.984031      4.912074
  H     -12.807112      6.757942      4.980485
  H      -9.810885      5.778561      8.326637
  H      -7.152503      3.586146      9.197275
  H      -6.609934      1.734947      5.332151
  H      -6.994058      0.343901      6.367437
  H      -8.718879      2.049483      5.255577
  H     -11.366800      4.033977      4.308488
  N      -4.279340      2.691869      4.088628
  H      -4.593952      3.001685      3.165290
94
Coordinates from ORCA-job orca E -6660.422619480668
  N      -2.102225      1.119696      4.830131
  Mo     -3.623723      2.114357      5.596941
  N      -5.006155      1.031331      6.477965
  C      -4.695460      0.066490      7.535341
  C      -3.191256     -0.105740      7.645053
  N      -2.528981      1.200939      7.417450
  C      -1.108933      1.043542      7.045369
  C      -1.051757      0.495195      5.633399
  C      -2.737526      2.175250      8.511063
  C      -2.488510      3.575584      7.970449
  N      -3.041361      3.701412      6.615648
  H      -0.064592      0.709940      5.188260
  H      -1.175705     -0.602423      5.616758
  H      -0.642108      2.036532      7.077185
  H      -0.579967      0.390550      7.759603
  H      -2.973993      4.301137      8.642935
  H      -1.410854      3.823952      7.959850
  H      -3.786370      2.094292      8.825573
  H      -2.088449      1.950951      9.374948
  H      -5.157522     -0.907266      7.294604
  H      -5.135936      0.413972      8.482676
  H      -2.846330     -0.784148      6.854792
  H      -2.901314     -0.526987      8.622071
  C      -2.406256     -2.695470     -3.206479
  C      -3.311021     -3.006953     -2.045957
  O      -4.205813     -3.837630     -2.150346
  C      -3.115226     -2.316158     -0.710874
  C      -3.746178     -2.913917      0.378702
  C      -3.651094     -2.394263      1.673423
  O      -4.277832     -3.035426      2.674178
  C      -2.899931     -1.201749      1.886533
  C      -2.819688     -0.642529      3.229972
  O      -3.369568     -1.194058      4.204564
  C      -2.066553      0.677834      3.449986
  C      -2.270579     -0.592791      0.779276
  C      -2.360468     -1.129114     -0.498813
  O      -1.756820     -0.526033     -1.567615
  C      -7.525131     11.322519      5.493132
  C      -8.069059      9.952049      5.205089
  O      -9.240045      9.822576      4.797916
  C      -7.228085      8.757943      5.413701
  C      -5.888818      8.856892      5.827376
  C      -5.097099      7.730036      6.025924
  O      -3.783563      7.836913      6.396179
  C      -5.664935      6.440503      5.852227
  C      -4.967911      5.149054      6.097329
  O      -5.616944      4.105622      6.105699
  C      -3.449705      5.050998      6.263293
  C      -7.000172      6.339189      5.438245
  C      -7.786232      7.465537      5.190801
  O      -9.045863      7.299029      4.756345
  C     -12.164182      5.865083      4.984325
  C     -11.368199      5.835589      6.270736
  O     -11.566367      6.694492      7.121692
  C     -10.323730      4.773750      6.508160
  C      -9.584777      4.921533      7.686659
  C      -8.539602      4.065381      8.028429
  O      -7.861637      4.294631      9.169594
  C      -8.190599      3.010470      7.133496
  C      -6.983195      2.228610      7.402146
  O      -6.367068      2.348717      8.478638
  C      -6.428077      1.288501      6.319092
  C      -8.948686      2.843697      5.963184
  C     -10.006976      3.689795      5.641224
  O     -10.645146      3.395746      4.469940
  H      -2.633463     -1.691847     -3.595935
  H      -2.572178     -3.441285     -3.991498
  H      -1.350960     -2.675367     -2.901340
  H      -4.331477     -3.817727      0.205521
  H      -4.079218     -2.497397      3.500480
  H      -1.020721      0.545071      3.116539
  H      -2.521400      1.437824      2.799039
  H      -1.694356      0.324713      0.917771
  H      -1.286876      0.268861     -1.256571
  H      -7.230685     11.404595      6.550535
  H      -6.629542     11.526738      4.887431
  H      -8.294763     12.068478      5.270115
  H      -5.449518      9.842961      5.992141
  H      -3.561406      8.779915      6.504221
  H      -3.002055      5.382857      5.308876
  H      -3.105400      5.773629      7.016329
  H      -7.431854      5.348188      5.301305
  H      -9.415399      8.241926      4.672504
  H     -11.499575      5.910224      4.106242
  H     -12.825163      4.983056      4.906869
  H     -12.802659      6.755482      4.985390
  H      -9.832493      5.754319      8.345393
  H      -7.159003      3.575744      9.204420
  H      -6.613529      1.733241      5.335457
  H      -6.997306      0.339576      6.367550
  H      -8.724871      2.039889      5.262067
  H     -11.384847      4.012554      4.324819
  N      -4.286698      2.689721      4.092080
  H      -4.605969      3.004349      3.171937
94
Coordinates from ORCA-job orca E -6660.422667649014
  N      -2.103390      1.116756      4.836161
  Mo     -3.626345      2.110046      5.603660
  N      -5.004710      1.027240      6.490780
  C      -4.693318      0.068711      7.553221
  C      -3.189253     -0.104153      7.659759
  N      -2.527954      1.201812      7.424743
  C      -1.108440      1.042407      7.050443
  C      -1.054539      0.490733      5.639984
  C      -2.734962      2.180935      8.515092
  C      -2.486256      3.578869      7.969095
  N      -3.044237      3.700621      6.616165
  H      -0.067382      0.701661      5.192978
  H      -1.182597     -0.606618      5.625888
  H      -0.640516      2.034943      7.079733
  H      -0.579612      0.390052      7.765391
  H      -2.966564      4.308698      8.640552
  H      -1.407652      3.823031      7.952754
  H      -3.783249      2.100554      8.831455
  H      -2.084352      1.961539      9.379120
  H      -5.157558     -0.906240      7.321817
  H      -5.129785      0.423701      8.499756
  H      -2.846063     -0.785574      6.871275
  H      -2.896483     -0.520950      8.637841
  C      -2.411162     -2.675419     -3.210251
  C      -3.325380     -2.978806     -2.054783
  O      -4.231487     -3.796149     -2.166204
  C      -3.124775     -2.296318     -0.716611
  C      -3.757164     -2.897055      0.370704
  C      -3.658294     -2.384072      1.668065
  O      -4.286721     -3.026290      2.666721
  C      -2.901979     -1.195319      1.886240
  C      -2.819951     -0.641585      3.231084
  O      -3.369383     -1.196350      4.204455
  C      -2.066203      0.677859      3.454222
  C      -2.271490     -0.583579      0.780885
  C      -2.364959     -1.113306     -0.499450
  O      -1.761054     -0.507555     -1.566423
  C      -7.487198     11.335148      5.454812
  C      -8.045985      9.965853      5.190625
  O      -9.221207      9.842402      4.794382
  C      -7.214168      8.767424      5.409251
  C      -5.870175      8.860642      5.808811
  C      -5.086232      7.729649      6.014810
  O      -3.769915      7.828450      6.376933
  C      -5.664813      6.443430      5.858438
  C      -4.969753      5.151186      6.103922
  O      -5.621469      4.109470      6.122930
  C      -3.450468      5.048943      6.257572
  C      -7.004641      6.346853      5.459859
  C      -7.785506      7.477009      5.211248
  O      -9.053221      7.314834      4.798196
  C     -12.163409      5.834922      4.967216
  C     -11.394746      5.795046      6.270225
  O     -11.626289      6.632967      7.133588
  C     -10.337881      4.747133      6.509246
  C      -9.604792      4.900243      7.690832
  C      -8.553625      4.051647      8.034725
  O      -7.879697      4.286645      9.176855
  C      -8.195599      2.998431      7.141114
  C      -6.984635      2.223886      7.412512
  O      -6.368719      2.350437      8.488589
  C      -6.427062      1.282903      6.331834
  C      -8.948645      2.827096      5.968095
  C     -10.009331      3.667641      5.641755
  O     -10.643225      3.370236      4.468598
  H      -2.629699     -1.671032     -3.602794
  H      -2.577170     -3.420907     -3.995570
  H      -1.357664     -2.661315     -2.898706
  H      -4.346509     -3.797468      0.193728
  H      -4.084180     -2.492363      3.495228
  H      -1.019900      0.545248      3.122719
  H      -2.519056      1.440481      2.805307
  H      -1.690554      0.330425      0.922729
  H      -1.287930      0.284716     -1.253629
  H      -7.184413     11.429979      6.508955
  H      -6.594550     11.527570      4.841114
  H      -8.253024     12.083929      5.227644
  H      -5.421635      9.845137      5.957777
  H      -3.537158      8.770800      6.465887
  H      -3.009656      5.372493      5.297366
  H      -3.097296      5.775757      7.002973
  H      -7.444764      5.358052      5.335445
  H      -9.414481      8.259176      4.698931
  H     -11.485744      5.890204      4.099992
  H     -12.820133      4.951936      4.870321
  H     -12.804252      6.723835      4.965888
  H      -9.862142      5.729079      8.350773
  H      -7.171038      3.573811      9.213153
  H      -6.612928      1.727362      5.348088
  H      -6.994232      0.332764      6.380109
  H      -8.717756      2.024538      5.267823
  H     -11.369591      3.998791      4.308189
  N      -4.297167      2.682044      4.100869
  H      -4.628988      2.985053      3.181277
94
Coordinates from ORCA-job orca E -6660.422737270804
  N      -2.100717      1.118936      4.838618
  Mo     -3.625851      2.107623      5.605946
  N      -5.005043      1.024661      6.491193
  C      -4.693733      0.063087      7.550985
  C      -3.189394     -0.108429      7.659016
  N      -2.528779      1.198557      7.427472
  C      -1.108615      1.041873      7.054279
  C      -1.051998      0.492723      5.642724
  C      -2.738145      2.175276      8.519077
  C      -2.493925      3.575172      7.975178
  N      -3.050772      3.697343      6.621681
  H      -0.064349      0.705284      5.197619
  H      -1.178512     -0.604648      5.626657
  H      -0.642448      2.035210      7.085505
  H      -0.578910      0.389509      7.768546
  H      -2.978560      4.301549      8.647339
  H      -1.416563      3.824762      7.960633
  H      -3.786036      2.091708      8.835875
  H      -2.086490      1.955894      9.382284
  H      -5.156372     -0.911454      7.314686
  H      -5.132501      0.413834      8.497968
  H      -2.844879     -0.788074      6.869587
  H      -2.897707     -0.527392      8.636476
  C      -2.409548     -2.668523     -3.210956
  C      -3.322418     -2.973631     -2.054996
  O      -4.226180     -3.793699     -2.165473
  C      -3.122308     -2.291020     -0.716580
  C      -3.754310     -2.892105      0.370580
  C      -3.655427     -2.379616      1.667966
  O      -4.282687     -3.023222      2.666645
  C      -2.899654     -1.190741      1.886268
  C      -2.816847     -0.638120      3.231902
  O      -3.368284     -1.192151      4.204359
  C      -2.062948      0.681020      3.456688
  C      -2.269482     -0.578383      0.781165
  C      -2.362773     -1.107917     -0.499356
  O      -1.758719     -0.501998     -1.566231
  C      -7.456798     11.351661      5.422355
  C      -8.034367      9.982000      5.202810
  O      -9.222619      9.860235      4.846781
  C      -7.205801      8.780742      5.417990
  C      -5.851778      8.869525      5.783202
  C      -5.070830      7.735881      5.985873
  O      -3.744656      7.831984      6.311535
  C      -5.661709      6.451190      5.860430
  C      -4.973086      5.154938      6.107179
  O      -5.630557      4.117200      6.128109
  C      -3.454092      5.046851      6.263406
  C      -7.011466      6.359910      5.494406
  C      -7.790638      7.491890      5.250513
  O      -9.068638      7.333413      4.869086
  C     -12.168163      5.828307      4.961147
  C     -11.414631      5.772861      6.272279
  O     -11.659131      6.598929      7.143231
  C     -10.354409      4.727066      6.509442
  C      -9.622081      4.881162      7.691251
  C      -8.566349      4.037910      8.033566
  O      -7.893718      4.273971      9.176318
  C      -8.202667      2.988257      7.138205
  C      -6.988632      2.218281      7.409700
  O      -6.373682      2.347060      8.485948
  C      -6.427390      1.278681      6.329679
  C      -8.954850      2.814880      5.964941
  C     -10.020690      3.650064      5.640415
  O     -10.653702      3.349946      4.467728
  H      -2.628964     -1.663840     -3.602203
  H      -2.575982     -3.413438     -3.996731
  H      -1.355732     -2.654392     -2.900484
  H      -4.343347     -3.792720      0.193513
  H      -4.079948     -2.490178      3.495391
  H      -1.016466      0.548766      3.125386
  H      -2.515861      1.443835      2.807860
  H      -1.689196      0.335966      0.923411
  H      -1.286033      0.290343     -1.252906
  H      -7.119255     11.464920      6.463958
  H      -6.582923     11.522279      4.776055
  H      -8.223101     12.102696      5.204664
  H      -5.392790      9.852685      5.906676
  H      -3.505190      8.774086      6.384794
  H      -3.009081      5.370571      5.305246
  H      -3.100924      5.771420      7.010671
  H      -7.460939      5.372591      5.393370
  H      -9.427552      8.278300      4.771034
  H     -11.479880      5.876955      4.102091
  H     -12.836057      4.954324      4.854897
  H     -12.799126      6.724119      4.956626
  H      -9.883501      5.707902      8.352260
  H      -7.181161      3.564976      9.211023
  H      -6.611453      1.723013      5.345565
  H      -6.994191      0.328221      6.376481
  H      -8.720459      2.014212      5.263688
  H     -11.392893      3.965841      4.316336
  N      -4.298616      2.684785      4.106322
  H      -4.631600      2.999525      3.191030
94
Coordinates from ORCA-job orca E -6660.422681488991
  N      -2.100064      1.122596      4.839060
  Mo     -3.624729      2.112315      5.603463
  N      -5.010380      1.030296      6.480201
  C      -4.703381      0.060715      7.533905
  C      -3.199752     -0.111325      7.648186
  N      -2.537575      1.196839      7.425993
  C      -1.115614      1.040763      7.057889
  C      -1.054136      0.494873      5.645219
  C      -2.750803      2.168279      8.520842
  C      -2.503887      3.570971      7.984222
  N      -3.050069      3.697433      6.626831
  H      -0.064761      0.707772      5.204025
  H      -1.180027     -0.602370      5.626039
  H      -0.649532      2.034058      7.093210
  H      -0.588019      0.386880      7.772215
  H      -2.995474      4.293177      8.655904
  H      -1.427101      3.823299      7.980108
  H      -3.799784      2.084131      8.833654
  H      -2.101956      1.943364      9.384680
  H      -5.164754     -0.911607      7.286163
  H      -5.147594      0.402942      8.481609
  H      -2.851612     -0.787173      6.857180
  H      -2.913299     -0.535549      8.624882
  C      -2.392221     -2.664217     -3.212663
  C      -3.304906     -2.972378     -2.057518
  O      -4.205974     -3.795223     -2.168792
  C      -3.109446     -2.287868     -0.718905
  C      -3.744169     -2.888106      0.366634
  C      -3.649955     -2.374825      1.663871
  O      -4.279077     -3.018387      2.661621
  C      -2.895931     -1.184978      1.883262
  C      -2.815910     -0.631906      3.229877
  O      -3.368517     -1.186303      4.200914
  C      -2.059328      0.685471      3.457320
  C      -2.262939     -0.572904      0.779348
  C      -2.351259     -1.104117     -0.500755
  O      -1.743351     -0.499809     -1.566433
  C      -7.419661     11.367355      5.359773
  C      -8.002626      9.997217      5.160662
  O      -9.191355      9.875066      4.804929
  C      -7.179231      8.795610      5.389388
  C      -5.827492      8.881866      5.764686
  C      -5.051095      7.747042      5.977457
  O      -3.726650      7.841471      6.312971
  C      -5.644212      6.463123      5.849534
  C      -4.964149      5.163093      6.101775
  O      -5.626307      4.128132      6.118227
  C      -3.447005      5.049298      6.269770
  C      -6.991281      6.375297      5.471451
  C      -7.766106      7.508243      5.220218
  O      -9.041083      7.354852      4.828762
  C     -12.212046      5.817675      5.025384
  C     -11.455552      5.745493      6.333726
  O     -11.701433      6.557204      7.217746
  C     -10.388170      4.702149      6.552046
  C      -9.655013      4.842998      7.734983
  C      -8.590317      4.005124      8.061827
  O      -7.919156      4.227337      9.208234
  C      -8.216884      2.975630      7.147764
  C      -6.996949      2.210995      7.406814
  O      -6.385758      2.322995      8.487245
  C      -6.432624      1.285063      6.316629
  C      -8.969283      2.814054      5.973247
  C     -10.045464      3.642462      5.664561
  O     -10.676808      3.352845      4.488279
  H      -2.611055     -1.658550     -3.601564
  H      -2.558164     -3.407582     -3.999979
  H      -1.338572     -2.651349     -2.901418
  H      -4.332282     -3.789151      0.188346
  H      -4.079268     -2.484181      3.490291
  H      -1.012445      0.551544      3.127807
  H      -2.508637      1.449135      2.806955
  H      -1.684107      0.342127      0.923111
  H      -1.272931      0.293656     -1.252473
  H      -7.079937     11.493782      6.398839
  H      -6.546564     11.520652      4.707933
  H      -8.182124     12.119278      5.132416
  H      -5.367072      9.864382      5.887759
  H      -3.488053      8.783161      6.394869
  H      -2.992770      5.373494      5.316143
  H      -3.098761      5.770796      7.022095
  H      -7.441903      5.389053      5.365880
  H      -9.397092      8.302233      4.738015
  H     -11.522687      5.883242      4.168395
  H     -12.874117      4.940703      4.905917
  H     -12.849498      6.708646      5.034524
  H      -9.922872      5.656714      8.409491
  H      -7.199792      3.524588      9.229712
  H      -6.614439      1.738767      5.336391
  H      -6.998204      0.333572      6.352528
  H      -8.728633      2.027272      5.258544
  H     -11.432402      3.952582      4.354173
  N      -4.289531      2.693793      4.101855
  H      -4.616329      3.016273      3.186966
94
Coordinates from ORCA-job orca E -6660.422822893803
  N      -2.105117      1.123373      4.839655
  Mo     -3.634360      2.103622      5.607724
  N      -5.011610      1.018209      6.492465
  C      -4.698407      0.054276      7.549376
  C      -3.193654     -0.113100      7.657946
  N      -2.536887      1.196500      7.429141
  C      -1.115691      1.045002      7.056512
  C      -1.056225      0.497954      5.644131
  C      -2.750576      2.170877      8.521765
  C      -2.513448      3.573024      7.979800
  N      -3.068665      3.693759      6.625536
  H      -0.068263      0.712525      5.200672
  H      -1.180564     -0.599559      5.626344
  H      -0.653041      2.039987      7.089355
  H      -0.583797      0.393708      7.770071
  H      -3.003716      4.295422      8.652237
  H      -1.437683      3.829428      7.967519
  H      -3.797771      2.082033      8.839261
  H      -2.097103      1.953254      9.383988
  H      -5.158442     -0.920482      7.308939
  H      -5.139211      0.400367      8.497214
  H      -2.846633     -0.790186      6.867407
  H      -2.901535     -0.533394      8.634678
  C      -2.380840     -2.656433     -3.214333
  C      -3.299581     -2.962275     -2.063292
  O      -4.204309     -3.780440     -2.179412
  C      -3.106306     -2.280339     -0.723357
  C      -3.741551     -2.883248      0.360612
  C      -3.648874     -2.371787      1.658779
  O      -4.279079     -3.017161      2.654540
  C      -2.896305     -1.181516      1.880827
  C      -2.818552     -0.630095      3.227693
  O      -3.367786     -1.188433      4.198693
  C      -2.065307      0.688758      3.456806
  C      -2.263019     -0.566960      0.778608
  C      -2.349870     -1.095982     -0.502513
  O      -1.742625     -0.488771     -1.566875
  C      -7.388209     11.379145      5.329997
  C      -7.999729     10.014598      5.181566
  O      -9.201325      9.905027      4.868375
  C      -7.186302      8.805069      5.407260
  C      -5.821302      8.880981      5.732897
  C      -5.052156      7.740567      5.942018
  O      -3.716052      7.824143      6.229686
  C      -5.663929      6.462141      5.858861
  C      -4.986705      5.159786      6.108853
  O      -5.652362      4.127712      6.138302
  C      -3.467877      5.043682      6.264093
  C      -7.024509      6.383766      5.531158
  C      -7.795155      7.521613      5.287919
  O      -9.086614      7.373944      4.950766
  C     -12.165535      5.829083      4.987896
  C     -11.453399      5.728486      6.319299
  O     -11.733960      6.516207      7.214384
  C     -10.385845      4.687691      6.545605
  C      -9.660714      4.829001      7.733305
  C      -8.597131      3.991691      8.065728
  O      -7.931646      4.215425      9.215049
  C      -8.219223      2.960894      7.154500
  C      -7.000228      2.196593      7.418971
  O      -6.385676      2.319074      8.496212
  C      -6.434543      1.269042      6.331264
  C      -8.965771      2.798221      5.976059
  C     -10.038714      3.627905      5.660806
  O     -10.667077      3.338314      4.482844
  H      -2.598487     -1.651658     -3.606315
  H      -2.543024     -3.401063     -4.001266
  H      -1.328668     -2.642356     -2.898327
  H      -4.328670     -3.784533      0.180436
  H      -4.081747     -2.483587      3.484216
  H      -1.018301      0.558284      3.126329
  H      -2.517668      1.452747      2.808952
  H      -1.685224      0.348468      0.924087
  H      -1.273421      0.304865     -1.251551
  H      -7.010988     11.524015      6.353809
  H      -6.535298     11.505576      4.646573
  H      -8.146528     12.137932      5.111411
  H      -5.344376      9.859597      5.819150
  H      -3.462187      8.764068      6.278589
  H      -3.020491      5.362838      5.305773
  H      -3.111905      5.768681      7.009854
  H      -7.489864      5.401233      5.461209
  H      -9.436933      8.321691      4.849849
  H     -11.451911      5.887142      4.150763
  H     -12.842808      4.967802      4.841824
  H     -12.785592      6.732408      4.988195
  H      -9.933247      5.642154      8.406599
  H      -7.211372      3.513821      9.240604
  H      -6.618632      1.720800      5.350513
  H      -6.998455      0.316536      6.369450
  H      -8.722127      2.010306      5.263616
  H     -11.416001      3.944996      4.342433
  N      -4.313821      2.684508      4.112778
  H      -4.655403      3.006464      3.203137
94
Coordinates from ORCA-job orca E -6660.422839511724
  N      -2.099428      1.125527      4.846080
  Mo     -3.630012      2.103474      5.615402
  N      -5.004836      1.017717      6.502997
  C      -4.690636      0.056964      7.562528
  C      -3.185650     -0.110163      7.669138
  N      -2.529658      1.198973      7.436641
  C      -1.108948      1.047412      7.062510
  C      -1.050687      0.499556      5.650457
  C      -2.742616      2.175606      8.527915
  C      -2.507091      3.576661      7.983209
  N      -3.066108      3.695398      6.630431
  H      -0.062848      0.713310      5.206372
  H      -1.176346     -0.597945      5.633471
  H      -0.646261      2.042418      7.094334
  H      -0.576676      0.396431      7.776126
  H      -2.994876      4.300759      8.655618
  H      -1.431101      3.832005      7.966903
  H      -3.789350      2.086344      8.846831
  H      -2.088076      1.960885      9.390074
  H      -5.151047     -0.918708      7.326560
  H      -5.129708      0.406421      8.509804
  H      -2.839556     -0.788737      6.879390
  H      -2.891638     -0.528173      8.646305
  C      -2.412612     -2.639215     -3.213705
  C      -3.331548     -2.939243     -2.061188
  O      -4.241575     -3.751727     -2.175794
  C      -3.127580     -2.263618     -0.719920
  C      -3.758706     -2.868605      0.365546
  C      -3.656153     -2.362309      1.665132
  O      -4.281096     -3.010127      2.662506
  C      -2.898541     -1.175295      1.887151
  C      -2.813997     -0.627717      3.234587
  O      -3.370121     -1.181438      4.204562
  C      -2.060582      0.691092      3.462850
  C      -2.269252     -0.558998      0.783681
  C      -2.365515     -1.082839     -0.498893
  O      -1.762959     -0.473321     -1.564542
  C      -7.352432     11.394360      5.323424
  C      -7.975004     10.033042      5.191016
  O      -9.183677      9.929747      4.905074
  C      -7.166883      8.819537      5.414835
  C      -5.797007      8.887872      5.720298
  C      -5.034203      7.743323      5.930600
  O      -3.694089      7.818749      6.200428
  C      -5.656863      6.469197      5.868541
  C      -4.983267      5.164911      6.118660
  O      -5.652362      4.135459      6.155649
  C      -3.463748      5.044814      6.265920
  C      -7.022468      6.398173      5.561807
  C      -7.787462      7.540018      5.318328
  O      -9.084851      7.398852      5.000374
  C     -12.173821      5.781835      4.945996
  C     -11.483633      5.679881      6.288992
  O     -11.789924      6.455622      7.186093
  C     -10.405479      4.652673      6.523516
  C      -9.687374      4.804940      7.714127
  C      -8.615981      3.979681      8.052389
  O      -7.955361      4.215370      9.201968
  C      -8.225218      2.949035      7.146211
  C      -7.000734      2.196236      7.418052
  O      -6.390883      2.328362      8.496800
  C      -6.427906      1.264850      6.337416
  C      -8.965776      2.775351      5.965289
  C     -10.044024      3.594754      5.642808
  O     -10.665380      3.297508      4.462830
  H      -2.626653     -1.634045     -3.606690
  H      -2.579343     -3.383870     -3.999691
  H      -1.359910     -2.629150     -2.899384
  H      -4.349666     -3.767396      0.185620
  H      -4.073702     -2.482532      3.493589
  H      -1.013745      0.560041      3.132373
  H      -2.512835      1.455545      2.815466
  H      -1.687710      0.354093      0.928850
  H      -1.289098      0.317549     -1.249276
  H      -6.957491     11.541799      6.340335
  H      -6.509874     11.514686      4.626239
  H      -8.110137     12.156442      5.114097
  H      -5.311147      9.863375      5.790794
  H      -3.431186      8.756919      6.231209
  H      -3.020437      5.359723      5.304461
  H      -3.101387      5.771570      7.007240
  H      -7.496263      5.418652      5.507775
  H      -9.426997      8.347104      4.881680
  H     -11.449312      5.835489      4.118347
  H     -12.853118      4.923726      4.791383
  H     -12.790468      6.687597      4.937120
  H      -9.971263      5.616582      8.384530
  H      -7.224746      3.524772      9.229750
  H      -6.610059      1.712367      5.354415
  H      -6.989663      0.311011      6.377271
  H      -8.712112      1.987334      5.256506
  H     -11.411820      3.904785      4.312552
  N      -4.316005      2.684785      4.123681
  H      -4.665897      3.003571      3.216119
94
Coordinates from ORCA-job orca E -6660.422905385100
  N      -2.102610      1.130812      4.843109
  Mo     -3.636251      2.101528      5.614404
  N      -5.009091      1.012483      6.500641
  C      -4.692871      0.049634      7.557604
  C      -3.187481     -0.114142      7.663993
  N      -2.534684      1.197173      7.434305
  C      -1.113352      1.050162      7.060059
  C      -1.053156      0.505207      5.646860
  C      -2.750699      2.171144      8.527260
  C      -2.520629      3.574248      7.985136
  N      -3.079113      3.693096      6.632211
  H      -0.065324      0.721400      5.203938
  H      -1.176698     -0.592454      5.627681
  H      -0.653427      2.046421      7.093822
  H      -0.579191      0.399426      7.772452
  H      -3.012161      4.294862      8.658621
  H      -1.445828      3.834583      7.970110
  H      -3.796881      2.077604      8.846694
  H      -2.094842      1.957019      9.388528
  H      -5.151167     -0.926245      7.318412
  H      -5.133187      0.395240      8.505743
  H      -2.839655     -0.790217      6.872860
  H      -2.892694     -0.533696      8.640254
  C      -2.387333     -2.644123     -3.212965
  C      -3.311652     -2.941854     -2.064208
  O      -4.222207     -3.753286     -2.181822
  C      -3.113989     -2.263426     -0.723317
  C      -3.748555     -2.867101      0.360710
  C      -3.651873     -2.358188      1.659671
  O      -4.280896     -3.004241      2.655703
  C      -2.896507     -1.169903      1.882331
  C      -2.816319     -0.620732      3.229652
  O      -3.369691     -1.177063      4.199552
  C      -2.063664      0.698331      3.459376
  C      -2.264006     -0.554595      0.780092
  C      -2.354518     -1.081115     -0.501794
  O      -1.748630     -0.473155     -1.566474
  C      -7.327698     11.405456      5.271619
  C      -7.964030     10.047183      5.178620
  O      -9.176961      9.948171      4.909594
  C      -7.162274      8.831209      5.410709
  C      -5.786974      8.892857      5.692413
  C      -5.029640      7.745425      5.906778
  O      -3.684568      7.814665      6.153623
  C      -5.662444      6.475050      5.870310
  C      -4.994864      5.167442      6.121996
  O      -5.668607      4.141432      6.164157
  C      -3.475211      5.042868      6.267148
  C      -7.033637      6.411204      5.587277
  C      -7.794581      7.555695      5.344158
  O      -9.099376      7.421425      5.055179
  C     -12.155118      5.806339      4.966201
  C     -11.497948      5.663034      6.321931
  O     -11.828854      6.408085      7.236055
  C     -10.418570      4.635138      6.547846
  C      -9.706362      4.773572      7.743574
  C      -8.631949      3.949082      8.074023
  O      -7.975881      4.172307      9.228614
  C      -8.233598      2.932612      7.155353
  C      -7.007524      2.180734      7.422204
  O      -6.398762      2.305796      8.502408
  C      -6.432536      1.257703      6.335799
  C      -8.969680      2.770999      5.969832
  C     -10.049967      3.590421      5.654309
  O     -10.667838      3.304936      4.469493
  H      -2.599945     -1.639966     -3.609303
  H      -2.550076     -3.390663     -3.998001
  H      -1.336151     -2.633012     -2.893650
  H      -4.338070     -3.766728      0.180148
  H      -4.079679     -2.473344      3.486116
  H      -1.016797      0.568692      3.128342
  H      -2.516572      1.463116      2.812799
  H      -1.684260      0.359522      0.925950
  H      -1.277398      0.319240     -1.251077
  H      -6.915843     11.572156      6.278727
  H      -6.495019     11.501224      4.558866
  H      -8.081498     12.169798      5.056653
  H      -5.292268      9.865309      5.739831
  H      -3.414837      8.751330      6.168669
  H      -3.031504      5.355926      5.305446
  H      -3.110612      5.769420      7.007641
  H      -7.515468      5.434740      5.553157
  H      -9.437325      8.370964      4.936782
  H     -11.411606      5.865255      4.156275
  H     -12.844788      4.963051      4.778263
  H     -12.758566      6.720962      4.964214
  H      -9.996110      5.574930      8.423806
  H      -7.240842      3.486122      9.248421
  H      -6.614789      1.710782      5.355393
  H      -6.992709      0.302703      6.369516
  H      -8.711127      1.992863      5.251986
  H     -11.418680      3.908586      4.326944
  N      -4.327913      2.686519      4.126874
  H      -4.684500      3.010280      3.223653
94
Coordinates from ORCA-job orca E -6660.422945005283
  N      -2.105965      1.142799      4.835295
  Mo     -3.642587      2.103512      5.612038
  N      -5.010363      1.007941      6.497741
  C      -4.688603      0.042871      7.551020
  C      -3.182362     -0.114552      7.655051
  N      -2.535637      1.200247      7.428040
  C      -1.114043      1.060764      7.051258
  C      -1.053078      0.519552      5.636453
  C      -2.754767      2.170221      8.523844
  C      -2.533052      3.576077      7.985214
  N      -3.092192      3.694878      6.632707
  H      -0.066407      0.740585      5.193306
  H      -1.171992     -0.578542      5.614758
  H      -0.658690      2.059110      7.086630
  H      -0.575554      0.411005      7.761236
  H      -3.029111      4.291740      8.660751
  H      -1.459989      3.843481      7.970906
  H      -3.799822      2.070510      8.845087
  H      -2.096246      1.956709      9.383186
  H      -5.142970     -0.933933      7.308133
  H      -5.129914      0.382770      8.500773
  H      -2.832591     -0.787045      6.861749
  H      -2.884636     -0.535572      8.629787
  C      -2.371275     -2.661858     -3.207072
  C      -3.297385     -2.957713     -2.059330
  O      -4.207300     -3.769880     -2.176570
  C      -3.105644     -2.272179     -0.721076
  C      -3.739792     -2.873415      0.364346
  C      -3.647808     -2.358140      1.661088
  O      -4.276427     -3.002280      2.658721
  C      -2.897819     -1.165690      1.879616
  C      -2.821098     -0.610697      3.225143
  O      -3.369112     -1.167796      4.197453
  C      -2.070388      0.710172      3.451733
  C      -2.265958     -0.552613      0.775712
  C      -2.351720     -1.085607     -0.503831
  O      -1.746378     -0.480398     -1.570434
  C      -7.310143     11.417563      5.240158
  C      -7.958887     10.063674      5.178763
  O      -9.177192      9.971087      4.932185
  C      -7.162670      8.844625      5.414363
  C      -5.783112      8.899442      5.676010
  C      -5.030766      7.749384      5.893743
  O      -3.682051      7.812700      6.123034
  C      -5.672147      6.482632      5.878402
  C      -5.009559      5.171863      6.129711
  O      -5.686846      4.148667      6.178619
  C      -3.489295      5.044575      6.268455
  C      -7.047708      6.425904      5.615211
  C      -7.804626      7.572929      5.371635
  O      -9.114127      7.445344      5.103116
  C     -12.110127      5.842818      4.968410
  C     -11.503022      5.646797      6.340703
  O     -11.865844      6.356126      7.270933
  C     -10.427256      4.614454      6.562576
  C      -9.729203      4.732997      7.768613
  C      -8.654275      3.907271      8.094665
  O      -8.011436      4.111592      9.259991
  C      -8.242598      2.909515      7.161473
  C      -7.015718      2.158176      7.426071
  O      -6.408858      2.276829      8.508126
  C      -6.434929      1.246739      6.333441
  C      -8.967261      2.765283      5.966502
  C     -10.046994      3.586552      5.654558
  O     -10.654477      3.318340      4.460058
  H      -2.586171     -1.660057     -3.608132
  H      -2.529899     -3.412214     -3.989312
  H      -1.320907     -2.646246     -2.885311
  H      -4.325408     -3.776197      0.186809
  H      -4.080475     -2.466038      3.486868
  H      -1.024361      0.582846      3.117060
  H      -2.526903      1.473381      2.805725
  H      -1.690630      0.364752      0.918629
  H      -1.279367      0.315650     -1.257958
  H      -6.880412     11.596229      6.237523
  H      -6.488691     11.492936      4.511994
  H      -8.060506     12.185275      5.025331
  H      -5.280826      9.868742      5.705250
  H      -3.406376      8.747830      6.125366
  H      -3.048571      5.356357      5.305164
  H      -3.121091      5.771355      7.007068
  H      -7.536434      5.452420      5.597134
  H      -9.445889      8.396724      4.979167
  H     -11.338525      5.902550      4.185726
  H     -12.814457      5.023022      4.735225
  H     -12.691985      6.771321      4.971622
  H     -10.028827      5.520968      8.460140
  H      -7.272845      3.428843      9.274245
  H      -6.618428      1.705448      5.355948
  H      -6.990227      0.288694      6.360063
  H      -8.699526      2.000380      5.237915
  H     -11.408525      3.919037      4.322617
  N      -4.344184      2.691618      4.130443
  H      -4.710991      3.018919      3.232562
94
Coordinates from ORCA-job orca E -6660.422983411196
  N      -2.105622      1.151274      4.831292
  Mo     -3.641615      2.108455      5.613324
  N      -5.007214      1.011097      6.499609
  C      -4.683018      0.045504      7.551738
  C      -3.176404     -0.110740      7.653169
  N      -2.530988      1.204586      7.425810
  C      -1.110035      1.066681      7.045813
  C      -1.051007      0.527610      5.629953
  C      -2.748716      2.173257      8.523190
  C      -2.529713      3.579953      7.985817
  N      -3.090629      3.699141      6.634248
  H      -0.065071      0.750075      5.185864
  H      -1.168999     -0.570562      5.606824
  H      -0.655278      2.065309      7.081564
  H      -0.569570      0.416458      7.753846
  H      -3.025992      4.294158      8.662802
  H      -1.457114      3.849153      7.970363
  H      -3.792967      2.072056      8.846609
  H      -2.088314      1.959203      9.380927
  H      -5.136740     -0.931439      7.308185
  H      -5.123715      0.383872      8.502262
  H      -2.827471     -0.782605      6.858983
  H      -2.876725     -0.532074      8.627184
  C      -2.371984     -2.674391     -3.200639
  C      -3.301273     -2.964065     -2.053900
  O      -4.212087     -3.775402     -2.169739
  C      -3.110256     -2.274834     -0.717442
  C      -3.744694     -2.873176      0.369362
  C      -3.653032     -2.354316      1.664715
  O      -4.281360     -2.996397      2.663897
  C      -2.903332     -1.161136      1.880119
  C      -2.826681     -0.602523      3.224229
  O      -3.375992     -1.156242      4.197700
  C      -2.074611      0.718210      3.447891
  C      -2.271306     -0.550922      0.774717
  C      -2.356620     -1.087545     -0.503345
  O      -1.751273     -0.485194     -1.571578
  C      -7.281768     11.433757      5.233986
  C      -7.940611     10.083995      5.194240
  O      -9.161769      9.997426      4.959612
  C      -7.149187      8.861695      5.430161
  C      -5.765430      8.909874      5.670010
  C      -5.016857      7.757233      5.887079
  O      -3.664711      7.814437      6.097095
  C      -5.665640      6.494224      5.890877
  C      -5.007338      5.180910      6.140863
  O      -5.688710      4.161156      6.197427
  C      -3.486493      5.049117      6.269924
  C      -7.045394      6.444057      5.650168
  C      -7.799679      7.593511      5.410169
  O      -9.114796      7.471053      5.168190
  C     -12.111915      5.823887      4.948762
  C     -11.530743      5.610723      6.329637
  O     -11.921022      6.297004      7.265952
  C     -10.448049      4.586369      6.553158
  C      -9.758737      4.702999      7.764240
  C      -8.677579      3.885084      8.090228
  O      -8.042619      4.087921      9.259946
  C      -8.252376      2.896797      7.152920
  C      -7.021456      2.153057      7.420797
  O      -6.420451      2.272294      8.506108
  C      -6.432299      1.244028      6.330778
  C      -8.969739      2.753678      5.953078
  C     -10.054303      3.568092      5.640589
  O     -10.655729      3.302641      4.442252
  H      -2.585429     -1.674439     -3.607050
  H      -2.529231     -3.428381     -3.979668
  H      -1.322399     -2.657877     -2.876409
  H      -4.330062     -3.776580      0.194205
  H      -4.085282     -2.458372      3.490806
  H      -1.029732      0.590099      3.109959
  H      -2.532410      1.481250      2.802466
  H      -1.696530      0.367153      0.915292
  H      -1.284490      0.311803     -1.261190
  H      -6.840707     11.620508      6.224884
  H      -6.467129     11.494117      4.496777
  H      -8.028574     12.204556      5.017867
  H      -5.256394      9.876026      5.682630
  H      -3.383336      8.747839      6.086371
  H      -3.050847      5.357746      5.303439
  H      -3.111518      5.776369      7.004787
  H      -7.540452      5.473530      5.649458
  H      -9.443922      8.423533      5.043589
  H     -11.326911      5.878585      4.179631
  H     -12.822928      5.014993      4.697833
  H     -12.683364      6.758903      4.949483
  H     -10.069528      5.483173      8.459676
  H      -7.294834      3.415041      9.271476
  H      -6.614030      1.701201      5.352338
  H      -6.983725      0.283670      6.355821
  H      -8.692566      1.995047      5.221519
  H     -11.413201      3.899151      4.305357
  N      -4.351507      2.699642      4.136892
  H      -4.727383      3.027658      3.243022
94
Coordinates from ORCA-job orca E -6660.423009909079
  N      -2.107082      1.151202      4.832449
  Mo     -3.645021      2.105149      5.614533
  N      -5.010254      1.007554      6.500238
  C      -4.686484      0.042861      7.553161
  C      -3.179851     -0.112566      7.655589
  N      -2.535314      1.203136      7.427646
  C      -1.114036      1.066199      7.048285
  C      -1.053415      0.527472      5.632295
  C      -2.754926      2.172336      8.524517
  C      -2.537628      3.579206      7.986881
  N      -3.096856      3.696718      6.634544
  H      -0.066975      0.750552      5.189603
  H      -1.171083     -0.570782      5.608669
  H      -0.659887      2.065096      7.084627
  H      -0.573656      0.416157      7.756558
  H      -3.035661      4.293224      8.662789
  H      -1.465332      3.849764      7.972395
  H      -3.799224      2.069584      8.847340
  H      -2.094882      1.959808      9.382901
  H      -5.139879     -0.934439      7.310486
  H      -5.127810      0.382139      8.503138
  H      -2.829977     -0.784851      6.862171
  H      -2.880521     -0.532789      8.630202
  C      -2.351680     -2.671657     -3.201365
  C      -3.290018     -2.955015     -2.060369
  O      -4.203959     -3.762120     -2.180882
  C      -3.101864     -2.267645     -0.722656
  C      -3.741863     -2.865262      0.361349
  C      -3.653365     -2.347622      1.657493
  O      -4.287582     -2.988159      2.653896
  C      -2.900859     -1.156890      1.876630
  C      -2.826941     -0.600149      3.221389
  O      -3.383208     -1.152168      4.191983
  C      -2.074619      0.720010      3.448393
  C      -2.263616     -0.547191      0.773874
  C      -2.345992     -1.082426     -0.504903
  O      -1.735817     -0.480617     -1.570657
  C      -7.260265     11.440167      5.190858
  C      -7.928322     10.094216      5.187168
  O      -9.155412     10.011859      4.984287
  C      -7.140289      8.870628      5.425847
  C      -5.751742      8.912114      5.637578
  C      -5.007359      7.757335      5.858087
  O      -3.651030      7.807863      6.041464
  C      -5.664772      6.499271      5.891899
  C      -5.011070      5.183942      6.144882
  O      -5.697199      4.168202      6.211125
  C      -3.489825      5.046447      6.266212
  C      -7.049145      6.455864      5.678824
  C      -7.800090      7.607359      5.438292
  O      -9.120940      7.491061      5.225076
  C     -12.108694      5.832634      4.966947
  C     -11.552790      5.587402      6.353054
  O     -11.968166      6.243187      7.300218
  C     -10.461884      4.570198      6.568608
  C      -9.776959      4.678623      7.782810
  C      -8.691299      3.863863      8.102666
  O      -8.059632      4.059395      9.275193
  C      -8.258995      2.886578      7.156988
  C      -7.027023      2.144023      7.422688
  O      -6.429588      2.256193      8.510783
  C      -6.435259      1.240045      6.330173
  C      -8.972804      2.751414      5.953900
  C     -10.060552      3.563361      5.646949
  O     -10.661507      3.304637      4.446802
  H      -2.558994     -1.672067     -3.611815
  H      -2.506224     -3.426976     -3.979662
  H      -1.304291     -2.657862     -2.870006
  H      -4.329224     -3.766808      0.183370
  H      -4.093320     -2.450856      3.481737
  H      -1.029337      0.591965      3.111927
  H      -2.530865      1.484498      2.803513
  H      -1.686897      0.369232      0.917200
  H      -1.268118      0.315055     -1.258286
  H      -6.796171     11.639668      6.168777
  H      -6.461774     11.484439      4.435156
  H      -8.007078     12.212228      4.979272
  H      -5.235483      9.874442      5.625677
  H      -3.363276      8.738796      6.009076
  H      -3.057548      5.349216      5.296517
  H      -3.108449      5.775460      6.996192
  H      -7.551131      5.489127      5.701324
  H      -9.445614      8.443208      5.088643
  H     -11.313230      5.886439      4.208981
  H     -12.829704      5.039785      4.693879
  H     -12.666380      6.775997      4.975678
  H     -10.094624      5.448929      8.486100
  H      -7.304745      3.394299      9.279472
  H      -6.615408      1.700427      5.352956
  H      -6.985976      0.279174      6.351089
  H      -8.691414      2.000093      5.216417
  H     -11.420723      3.899840      4.314291
  N      -4.360574      2.698186      4.141632
  H      -4.744917      3.025817      3.251197
94
Coordinates from ORCA-job orca E -6660.423019609782
  N      -2.110723      1.155326      4.830587
  Mo     -3.645753      2.109502      5.617854
  N      -5.009764      1.012364      6.505237
  C      -4.684203      0.047265      7.557297
  C      -3.177485     -0.108683      7.657077
  N      -2.533061      1.206762      7.427658
  C      -1.112804      1.069287      7.044605
  C      -1.055528      0.531148      5.628071
  C      -2.749897      2.175530      8.525558
  C      -2.532575      3.582627      7.988397
  N      -3.091464      3.700112      6.636023
  H      -0.069930      0.754755      5.183704
  H      -1.172906     -0.567164      5.604012
  H      -0.658009      2.067911      7.080357
  H      -0.570977      0.418669      7.751241
  H      -3.030550      4.296587      8.664444
  H      -1.460262      3.853181      7.974024
  H      -3.793735      2.073110      8.850111
  H      -2.088729      1.961694      9.382736
  H      -5.138127     -0.929861      7.314893
  H      -5.124170      0.386261      8.507965
  H      -2.829236     -0.781392      6.863313
  H      -2.876677     -0.528577      8.631374
  C      -2.346563     -2.673622     -3.199546
  C      -3.287332     -2.956308     -2.060349
  O      -4.202665     -3.761488     -2.183031
  C      -3.102873     -2.266706     -0.723278
  C      -3.744768     -2.863126      0.360261
  C      -3.659126     -2.343558      1.655858
  O      -4.295031     -2.982917      2.651950
  C      -2.907403     -1.152309      1.874858
  C      -2.835777     -0.594038      3.219044
  O      -3.393649     -1.144935      4.189383
  C      -2.081874      0.725260      3.446302
  C      -2.268455     -0.543713      0.772407
  C      -2.348288     -1.080652     -0.505778
  O      -1.736902     -0.479814     -1.571389
  C      -7.224646     11.454661      5.175386
  C      -7.902605     10.113665      5.198256
  O      -9.133715     10.038034      5.017703
  C      -7.119931      8.887035      5.437982
  C      -5.728507      8.920753      5.631152
  C      -4.989163      7.763062      5.852730
  O      -3.630224      7.805619      6.017782
  C      -5.654252      6.509937      5.905779
  C      -5.004508      5.192426      6.158230
  O      -5.694107      4.179779      6.234305
  C      -3.482676      5.049852      6.266455
  C      -7.041561      6.473910      5.711518
  C      -7.788042      7.628269      5.470358
  O      -9.112041      7.518531      5.273720
  C     -12.133041      5.796939      4.954030
  C     -11.584836      5.550686      6.343169
  O     -12.016430      6.193857      7.291563
  C     -10.482423      4.546257      6.560229
  C      -9.800931      4.660466      7.775673
  C      -8.710120      3.853068      8.097911
  O      -8.085946      4.049539      9.274112
  C      -8.268118      2.879515      7.152697
  C      -7.032999      2.143849      7.421953
  O      -6.434155      2.266285      8.508294
  C      -6.435489      1.239669      6.332921
  C      -8.978410      2.739226      5.947999
  C     -10.072288      3.542067      5.639774
  O     -10.672588      3.276713      4.440724
  H      -2.553073     -1.674361     -3.611226
  H      -2.499280     -3.429514     -3.977645
  H      -1.299924     -2.659491     -2.865841
  H      -4.331194     -3.765305      0.182438
  H      -4.102453     -2.444346      3.479377
  H      -1.037482      0.596953      3.107283
  H      -2.538868      1.490784      2.803072
  H      -1.692706      0.373334      0.915605
  H      -1.270172      0.316568     -1.259386
  H      -6.742996     11.661724      6.143282
  H      -6.438414     11.484012      4.406292
  H      -7.969023     12.229946      4.967105
  H      -5.205685      9.879206      5.603667
  H      -3.336312      8.734130      5.972850
  H      -3.058060      5.347206      5.291804
  H      -3.092309      5.780157      6.990441
  H      -7.549974      5.510944      5.749127
  H      -9.431563      8.471436      5.130107
  H     -11.334841      5.847046      4.198868
  H     -12.855909      5.006255      4.679496
  H     -12.688240      6.741885      4.959765
  H     -10.127014      5.426688      8.479577
  H      -7.327933      3.387703      9.281306
  H      -6.615999      1.695619      5.353724
  H      -6.982223      0.276595      6.356630
  H      -8.690615      1.989487      5.211323
  H     -11.438292      3.863771      4.309372
  N      -4.368648      2.704258      4.149135
  H      -4.761010      3.030604      3.261686
94
Coordinates from ORCA-job orca E -6660.423031918201
  N      -2.109724      1.160747      4.829249
  Mo     -3.645862      2.111622      5.618123
  N      -5.008069      1.011064      6.503716
  C      -4.680505      0.044827      7.554272
  C      -3.173436     -0.107690      7.654537
  N      -2.532050      1.209522      7.426767
  C      -1.111488      1.075765      7.043498
  C      -1.052859      0.538806      5.626403
  C      -2.751225      2.176499      8.525762
  C      -2.536078      3.584729      7.990424
  N      -3.092000      3.702041      6.636905
  H      -0.067727      0.765403      5.182491
  H      -1.167090     -0.559819      5.601561
  H      -0.659018      2.075412      7.079969
  H      -0.568032      0.425889      7.749561
  H      -3.037413      4.296728      8.666103
  H      -1.464477      3.858183      7.978774
  H      -3.795106      2.071791      8.849524
  H      -2.090401      1.962322      9.383106
  H      -5.132042     -0.932877      7.309707
  H      -5.121951      0.381045      8.505174
  H      -2.823223     -0.778838      6.860303
  H      -2.872148     -0.527856      8.628560
  C      -2.356283     -2.675351     -3.197371
  C      -3.293739     -2.958624     -2.055615
  O      -4.206101     -3.767754     -2.174334
  C      -3.107024     -2.267752     -0.719461
  C      -3.743136     -2.865863      0.366506
  C      -3.654466     -2.345683      1.661617
  O      -4.282799     -2.988292      2.660482
  C      -2.906324     -1.151678      1.877479
  C      -2.833370     -0.591724      3.221009
  O      -3.392690     -1.139838      4.192033
  C      -2.081851      0.729298      3.445678
  C      -2.272880     -0.541589      0.772700
  C      -2.355411     -1.079270     -0.505031
  O      -1.749960     -0.476645     -1.573056
  C      -7.224048     11.453071      5.164844
  C      -7.905228     10.114033      5.199536
  O      -9.137246     10.040365      5.024033
  C      -7.123793      8.887063      5.442444
  C      -5.731392      8.919629      5.628369
  C      -4.992298      7.762114      5.851263
  O      -3.632515      7.803784      6.009608
  C      -5.658440      6.509927      5.912708
  C      -5.007869      5.192632      6.165014
  O      -5.696704      4.179869      6.245909
  C      -3.485381      5.051108      6.267249
  C      -7.046998      6.474953      5.726760
  C      -7.793509      7.629232      5.484683
  O      -9.118744      7.520452      5.297170
  C     -12.106595      5.814694      4.945085
  C     -11.579633      5.548575      6.338860
  O     -12.024151      6.178832      7.289906
  C     -10.480201      4.541326      6.557069
  C      -9.807980      4.645116      7.778457
  C      -8.719018      3.835316      8.101254
  O      -8.102571      4.022512      9.282962
  C      -8.269803      2.870490      7.150479
  C      -7.035925      2.133602      7.421274
  O      -6.444388      2.246095      8.512711
  C      -6.434190      1.234782      6.330245
  C      -8.971751      2.740065      5.939697
  C     -10.063714      3.545058      5.630953
  O     -10.655488      3.290953      4.425111
  H      -2.566478     -1.677383     -3.610284
  H      -2.508743     -3.433024     -3.973795
  H      -1.308919     -2.657862     -2.866108
  H      -4.326781     -3.770337      0.191178
  H      -4.086225     -2.450907      3.487687
  H      -1.037726      0.602901      3.105090
  H      -2.541515      1.492939      2.801979
  H      -1.700308      0.377806      0.913545
  H      -1.284696      0.321299     -1.262840
  H      -6.737573     11.665051      6.129215
  H      -6.441204     11.474243      4.392021
  H      -7.967079     12.229073      4.954497
  H      -5.207294      9.877163      5.593680
  H      -3.337691      8.731799      5.959773
  H      -3.065308      5.346848      5.290241
  H      -3.092146      5.782758      6.988381
  H      -7.556678      5.512967      5.772170
  H      -9.437406      8.473894      5.153927
  H     -11.298067      5.865948      4.201121
  H     -12.832233      5.033079      4.652597
  H     -12.654243      6.764039      4.953596
  H     -10.138516      5.405701      8.486396
  H      -7.342853      3.362437      9.288551
  H      -6.614335      1.692739      5.351971
  H      -6.978325      0.270100      6.350516
  H      -8.677970      1.997383      5.198250
  H     -11.421797      3.877383      4.294741
  N      -4.372450      2.706296      4.151079
  H      -4.769149      3.030924      3.264917
94
Coordinates from ORCA-job orca E -6660.423036890619
  N      -2.111686      1.165396      4.823159
  Mo     -3.646167      2.116571      5.614901
  N      -5.007518      1.014717      6.499992
  C      -4.678889      0.046854      7.548875
  C      -3.171670     -0.105219      7.648152
  N      -2.530849      1.212409      7.421279
  C      -1.110648      1.079456      7.036301
  C      -1.053440      0.543648      5.618680
  C      -2.749070      2.178044      8.521615
  C      -2.533538      3.586876      7.987873
  N      -3.088102      3.705560      6.633988
  H      -0.068947      0.771227      5.173838
  H      -1.166913     -0.555039      5.593234
  H      -0.658403      2.079175      7.073114
  H      -0.566233      0.429074      7.741165
  H      -3.035501      4.298158      8.663856
  H      -1.461956      3.860428      7.977425
  H      -3.792861      2.073332      8.845679
  H      -2.088064      1.962318      9.378422
  H      -5.130112     -0.930650      7.302932
  H      -5.120061      0.381386      8.500454
  H      -2.821605     -0.775485      6.853110
  H      -2.869711     -0.526202      8.621608
  C      -2.349418     -2.695366     -3.191522
  C      -3.288562     -2.975011     -2.050269
  O      -4.198903     -3.786726     -2.166845
  C      -3.104720     -2.278872     -0.716453
  C      -3.742419     -2.873279      0.370615
  C      -3.656965     -2.347817      1.663796
  O      -4.289134     -2.985560      2.663363
  C      -2.909468     -1.152862      1.876643
  C      -2.837537     -0.588926      3.218583
  O      -3.391307     -1.138029      4.192234
  C      -2.086595      0.732873      3.440023
  C      -2.274706     -0.546357      0.770673
  C      -2.354689     -1.088814     -0.505214
  O      -1.747830     -0.489646     -1.574392
  C      -7.229983     11.455025      5.183418
  C      -7.910506     10.115707      5.218376
  O      -9.143406     10.042170      5.049216
  C      -7.127451      8.888792      5.456778
  C      -5.734419      8.922339      5.637565
  C      -4.993502      7.765315      5.856863
  O      -3.633315      7.808231      6.010952
  C      -5.658423      6.512519      5.920085
  C      -5.005718      5.195844      6.169798
  O      -5.693406      4.182536      6.253490
  C      -3.482686      5.054710      6.265929
  C      -7.047660      6.476509      5.739541
  C      -7.796045      7.630359      5.500765
  O      -9.121886      7.520669      5.318489
  C     -12.100506      5.818493      4.935073
  C     -11.577008      5.551667      6.330110
  O     -12.022986      6.182224      7.280300
  C     -10.480251      4.542163      6.550654
  C      -9.809848      4.644744      7.773099
  C      -8.721366      3.834559      8.096514
  O      -8.104026      4.022884      9.277586
  C      -8.271369      2.870219      7.145707
  C      -7.038008      2.133070      7.417665
  O      -6.451844      2.239383      8.512600
  C      -6.433895      1.236496      6.326042
  C      -8.971828      2.740710      5.933926
  C     -10.062850      3.546544      5.624241
  O     -10.651590      3.295381      4.416230
  H      -2.559858     -1.699288     -3.608817
  H      -2.499739     -3.456354     -3.965118
  H      -1.302643     -2.675500     -2.858508
  H      -4.325523     -3.778543      0.197557
  H      -4.098079     -2.442590      3.488236
  H      -1.043207      0.607243      3.096845
  H      -2.548807      1.495393      2.796784
  H      -1.702730      0.373771      0.909148
  H      -1.283601      0.309702     -1.266241
  H      -6.738955     11.664977      6.145900
  H      -6.450860     11.477893      4.406865
  H      -7.974219     12.231259      4.978252
  H      -5.211335      9.880411      5.602177
  H      -3.339626      8.736617      5.961314
  H      -3.067041      5.349828      5.286916
  H      -3.086081      5.786475      6.985109
  H      -7.556505      5.514201      5.786790
  H      -9.441633      8.474165      5.177439
  H     -11.290385      5.871223      4.192966
  H     -12.824434      5.036167      4.640444
  H     -12.648888      6.767407      4.942817
  H     -10.139786      5.406032      8.480555
  H      -7.342562      3.364865      9.281921
  H      -6.613887      1.695006      5.348056
  H      -6.976635      0.270958      6.344954
  H      -8.676764      1.999018      5.192066
  H     -11.418418      3.881103      4.285861
  N      -4.375150      2.711967      4.149218
  H      -4.773910      3.035137      3.263467
94
Coordinates from ORCA-job orca E -6660.423045467707
  N      -2.109665      1.164777      4.826036
  Mo     -3.644393      2.116736      5.616369
  N      -5.006424      1.014915      6.500330
  C      -4.678895      0.046947      7.549491
  C      -3.171791     -0.105090      7.650466
  N      -2.530853      1.212519      7.423928
  C      -1.110317      1.079587      7.040066
  C      -1.051978      0.543414      5.622631
  C      -2.750144      2.178367      8.523871
  C      -2.533701      3.587117      7.990179
  N      -3.085402      3.705523      6.635100
  H      -0.067173      0.770997      5.178475
  H      -1.165359     -0.555273      5.597453
  H      -0.658160      2.079325      7.077071
  H      -0.566445      0.429319      7.745463
  H      -3.036993      4.298636      8.664917
  H      -1.462086      3.860597      7.981706
  H      -3.794331      2.073823      8.846742
  H      -2.090203      1.962748      9.381526
  H      -5.129876     -0.930558      7.303173
  H      -5.121074      0.381598      8.500581
  H      -2.820812     -0.775518      6.855985
  H      -2.870880     -0.525778      8.624374
  C      -2.357754     -2.687127     -3.192876
  C      -3.294610     -2.968639     -2.050193
  O      -4.206641     -3.778424     -2.167019
  C      -3.108114     -2.274594     -0.715691
  C      -3.744912     -2.869818      0.371486
  C      -3.656992     -2.346234      1.665262
  O      -4.288428     -2.984554      2.664905
  C      -2.907834     -1.152425      1.878716
  C      -2.833760     -0.590319      3.221213
  O      -3.389045     -1.138925      4.194334
  C      -2.083534      0.731847      3.442983
  C      -2.273979     -0.545106      0.772682
  C      -2.356426     -1.085685     -0.503842
  O      -1.750417     -0.485747     -1.573055
  C      -7.229310     11.453659      5.175092
  C      -7.909123     10.114089      5.216114
  O      -9.142188     10.039074      5.049405
  C      -7.125089      8.888142      5.455499
  C      -5.731534      8.922002      5.631998
  C      -4.990282      7.765301      5.852179
  O      -3.629589      7.808376      6.001431
  C      -5.655513      6.512832      5.920879
  C      -5.002572      5.196558      6.171973
  O      -5.690405      4.183497      6.258237
  C      -3.479339      5.054553      6.266009
  C      -7.045218      6.476687      5.744222
  C      -7.793885      7.630237      5.504884
  O      -9.120471      7.520922      5.327093
  C     -12.101020      5.817689      4.933270
  C     -11.578567      5.548091      6.328251
  O     -12.025879      6.176740      7.279059
  C     -10.481302      4.538973      6.548289
  C      -9.812096      4.640589      7.771463
  C      -8.723796      3.830352      8.095227
  O      -8.108271      4.016838      9.277565
  C      -8.272504      2.867043      7.144030
  C      -7.039481      2.129709      7.417047
  O      -6.452761      2.238421      8.511403
  C      -6.432814      1.235597      6.324848
  C      -8.971875      2.738185      5.931535
  C     -10.062610      3.544261      5.621353
  O     -10.649770      3.293946      4.412406
  H      -2.568245     -1.689922     -3.607458
  H      -2.510367     -3.446212     -3.967888
  H      -1.310238     -2.668856     -2.862098
  H      -4.329252     -3.774203      0.198020
  H      -4.095414     -2.442990      3.490262
  H      -1.039864      0.606776      3.100502
  H      -2.545887      1.494089      2.799513
  H      -1.700687      0.374145      0.911554
  H      -1.284705      0.312576     -1.264497
  H      -6.735715     11.666915      6.135540
  H      -6.452347     11.474964      4.396338
  H      -7.974637     12.228783      4.969665
  H      -5.208449      9.879902      5.592389
  H      -3.335990      8.736557      5.948051
  H      -3.064935      5.347754      5.285939
  H      -3.080805      5.786868      6.983548
  H      -7.554114      5.514651      5.795000
  H      -9.440597      8.473946      5.185038
  H     -11.291075      5.872764      4.191210
  H     -12.824266      5.035247      4.637176
  H     -12.650252      6.766079      4.942921
  H     -10.143007      5.400934      8.479469
  H      -7.348132      3.357374      9.283092
  H      -6.612081      1.694983      5.347158
  H      -6.974501      0.269435      6.342136
  H      -8.676052      1.997005      5.189512
  H     -11.417294      3.878759      4.282181
  N      -4.373149      2.711903      4.150453
  H      -4.772519      3.033885      3.264545
94
Coordinates from ORCA-job orca E -6660.423051330126
  N      -2.109649      1.165991      4.826690
  Mo     -3.643318      2.119284      5.617193
  N      -5.005796      1.017175      6.499662
  C      -4.679169      0.048430      7.548463
  C      -3.172177     -0.103748      7.650819
  N      -2.531118      1.213855      7.424875
  C      -1.110477      1.081145      7.041098
  C      -1.051769      0.545203      5.623516
  C      -2.750878      2.179267      8.525061
  C      -2.533448      3.588354      7.992340
  N      -3.080633      3.706935      6.635457
  H      -0.067006      0.773422      5.179564
  H      -1.164517     -0.553523      5.598215
  H      -0.658432      2.080904      7.078444
  H      -0.566597      0.430734      7.746355
  H      -3.039170      4.299523      8.665639
  H      -1.461938      3.862337      7.987231
  H      -3.795393      2.074835      8.847016
  H      -2.091858      1.962912      9.383238
  H      -5.130013     -0.928843      7.301056
  H      -5.122336      0.382615      8.499279
  H      -2.820547     -0.774203      6.856699
  H      -2.872233     -0.524388      8.625046
  C      -2.363201     -2.682955     -3.193683
  C      -3.296618     -2.968075     -2.049090
  O      -4.206117     -3.780941     -2.164304
  C      -3.109433     -2.274151     -0.714614
  C      -3.742904     -2.871380      0.373418
  C      -3.653750     -2.348356      1.667325
  O      -4.280729     -2.989391      2.668024
  C      -2.907274     -1.152707      1.880021
  C      -2.833268     -0.590337      3.222392
  O      -3.386539     -1.140142      4.196031
  C      -2.083925      0.732468      3.443816
  C      -2.276480     -0.543607      0.773219
  C      -2.359895     -1.083762     -0.503421
  O      -1.756949     -0.481982     -1.573321
  C      -7.222848     11.453919      5.164865
  C      -7.904593     10.115747      5.219407
  O      -9.138916     10.041730      5.061963
  C      -7.120792      8.889900      5.460069
  C      -5.726118      8.922806      5.627773
  C      -4.985075      7.766134      5.848889
  O      -3.623372      7.808034      5.988807
  C      -5.651565      6.514870      5.927359
  C      -4.998328      5.198930      6.178941
  O      -5.686133      4.186257      6.270862
  C      -3.474540      5.055798      6.265898
  C      -7.042329      6.479650      5.759324
  C      -7.790965      7.633131      5.519484
  O      -9.118685      7.524699      5.349800
  C     -12.105390      5.814161      4.929513
  C     -11.583834      5.542189      6.324422
  O     -12.033906      6.167669      7.275952
  C     -10.484818      4.534728      6.543826
  C      -9.819465      4.633365      7.769302
  C      -8.730948      3.823733      8.093850
  O      -8.120827      4.006053      9.279614
  C      -8.274935      2.864356      7.140752
  C      -7.041994      2.127227      7.415128
  O      -6.457809      2.233658      8.511021
  C      -6.432217      1.236150      6.322312
  C      -8.970692      2.738171      5.925849
  C     -10.061706      3.543640      5.614981
  O     -10.644929      3.295966      4.403605
  H      -2.577347     -1.685983     -3.606942
  H      -2.515411     -3.441832     -3.968977
  H      -1.314992     -2.662051     -2.865249
  H      -4.325136     -3.777247      0.200597
  H      -4.085805     -2.448842      3.493618
  H      -1.040308      0.608555      3.100750
  H      -2.547602      1.494116      2.800577
  H      -1.705035      0.376887      0.911494
  H      -1.292192      0.317013     -1.265067
  H      -6.720995     11.672043      6.119908
  H      -6.452295     11.469382      4.379639
  H      -7.968565     12.229064      4.960945
  H      -5.202129      9.879840      5.580229
  H      -3.328993      8.735608      5.929611
  H      -3.064663      5.345933      5.283065
  H      -3.071279      5.789005      6.979855
  H      -7.552026      5.518472      5.817157
  H      -9.438900      8.477325      5.205961
  H     -11.295689      5.871207      4.187394
  H     -12.827921      5.031289      4.632475
  H     -12.655736      6.761871      4.940791
  H     -10.154049      5.390364      8.479157
  H      -7.361212      3.345943      9.286778
  H      -6.610490      1.696636      5.344986
  H      -6.972527      0.269153      6.337534
  H      -8.671899      1.999400      5.182606
  H     -11.415582      3.876994      4.274887
  N      -4.373688      2.714736      4.152106
  H      -4.775484      3.034998      3.266651
94
Coordinates from ORCA-job orca E -6660.423054918028
  N      -2.108519      1.170420      4.826194
  Mo     -3.641371      2.123631      5.617983
  N      -5.003031      1.019373      6.498585
  C      -4.676043      0.049012      7.545934
  C      -3.168955     -0.101707      7.649231
  N      -2.529248      1.216742      7.424801
  C      -1.108497      1.086103      7.040539
  C      -1.049382      0.551107      5.622541
  C      -2.750098      2.180709      8.525968
  C      -2.533101      3.590724      7.995200
  N      -3.075611      3.709845      6.636508
  H      -0.065093      0.781203      5.178476
  H      -1.160322     -0.547771      5.596729
  H      -0.657696      2.086394      7.078541
  H      -0.563598      0.435818      7.745121
  H      -3.042156      4.300497      8.667475
  H      -1.462021      3.866420      7.993836
  H      -3.794722      2.075174      8.847284
  H      -2.091536      1.963586      9.384300
  H      -5.125690     -0.928236      7.296292
  H      -5.120462      0.381092      8.496842
  H      -2.816078     -0.771137      6.854820
  H      -2.869295     -0.522791      8.623349
  C      -2.373785     -2.683108     -3.191880
  C      -3.303088     -2.970258     -2.044462
  O      -4.212097     -3.783994     -2.157442
  C      -3.114018     -2.275227     -0.710804
  C      -3.745245     -2.872055      0.378748
  C      -3.654169     -2.348107      1.672132
  O      -4.279393     -2.988601      2.674277
  C      -2.907951     -1.151911      1.882753
  C      -2.831415     -0.588931      3.224758
  O      -3.382502     -1.138629      4.199702
  C      -2.084254      0.735540      3.443750
  C      -2.279616     -0.543098      0.774401
  C      -2.364860     -1.084226     -0.501717
  O      -1.763930     -0.482883     -1.572993
  C      -7.218413     11.453925      5.156791
  C      -7.901934     10.117249      5.224027
  O      -9.137359     10.044393      5.074994
  C      -7.118393      8.891632      5.467207
  C      -5.722723      8.923757      5.626642
  C      -4.981784      7.767310      5.849308
  O      -3.619246      7.808259      5.981177
  C      -5.649228      6.517178      5.937442
  C      -4.995176      5.201753      6.189026
  O      -5.682246      4.189127      6.287492
  C      -3.470702      5.058436      6.267336
  C      -7.041036      6.482768      5.778100
  C      -7.789737      7.636018      5.537231
  O      -9.118520      7.528537      5.376177
  C     -12.099868      5.814535      4.919534
  C     -11.586173      5.535151      6.315878
  O     -12.042280      6.155131      7.268111
  C     -10.487757      4.527245      6.536035
  C      -9.828918      4.620142      7.765466
  C      -8.740459      3.810872      8.090956
  O      -8.136217      3.988135      9.280488
  C      -8.277959      2.857527      7.134967
  C      -7.045462      2.120630      7.412092
  O      -6.466546      2.223547      8.511034
  C      -6.429748      1.234661      6.318461
  C      -8.967657      2.736443      5.916051
  C     -10.058398      3.541872      5.604041
  O     -10.634779      3.300157      4.388135
  H      -2.590378     -1.686057     -3.603683
  H      -2.527578     -3.441605     -3.967227
  H      -1.324556     -2.661232     -2.866795
  H      -4.327300     -3.778340      0.207532
  H      -4.083931     -2.446969      3.499042
  H      -1.040966      0.613445      3.099053
  H      -2.550620      1.495647      2.800593
  H      -1.708337      0.377740      0.911050
  H      -1.298849      0.316384     -1.265936
  H      -6.709203     11.676788      6.106795
  H      -6.453629     11.463382      4.365830
  H      -7.964307     12.229124      4.953736
  H      -5.197973      9.879929      5.571040
  H      -3.324203      8.735257      5.916321
  H      -3.066573      5.345948      5.281448
  H      -3.062393      5.792635      6.977421
  H      -7.551362      5.522420      5.843511
  H      -9.438561      8.480888      5.230666
  H     -11.286588      5.874231      4.181593
  H     -12.821469      5.033401      4.615471
  H     -12.649830      6.762430      4.932634
  H     -10.168121      5.372853      8.477687
  H      -7.375262      3.329690      9.287779
  H      -6.606726      1.697109      5.341873
  H      -6.967246      0.266016      6.329824
  H      -8.664238      2.001861      5.170544
  H     -11.408124      3.877831      4.260413
  N      -4.374910      2.719637      4.154588
  H      -4.780440      3.037896      3.270101
94
Coordinates from ORCA-job orca E -6660.423056943037
  N      -2.108073      1.173426      4.825438
  Mo     -3.639878      2.127144      5.618340
  N      -5.000818      1.021397      6.497964
  C      -4.673714      0.049899      7.544290
  C      -3.166563     -0.100208      7.647853
  N      -2.527496      1.218631      7.424367
  C      -1.106831      1.089156      7.039370
  C      -1.047924      0.554878      5.621067
  C      -2.748492      2.181666      8.526267
  C      -2.531802      3.592283      7.996793
  N      -3.071776      3.712107      6.637126
  H      -0.064081      0.786077      5.176577
  H      -1.157947     -0.544079      5.594891
  H      -0.656711      2.089742      7.077765
  H      -0.561166      0.438826      7.743322
  H      -3.042654      4.301171      8.668647
  H      -1.460961      3.868899      7.997437
  H      -3.793025      2.075495      8.847696
  H      -2.089832      1.964083      9.384412
  H      -5.122881     -0.927219      7.293288
  H      -5.118672      0.380738      8.495327
  H      -2.813250     -0.768977      6.853082
  H      -2.866914     -0.521726      8.621785
  C      -2.381528     -2.685112     -3.190396
  C      -3.308351     -2.972621     -2.041077
  O      -4.214551     -3.789922     -2.150924
  C      -3.117672     -2.276683     -0.708102
  C      -3.746474     -2.873651      0.382795
  C      -3.653982     -2.348931      1.675754
  O      -4.276894     -2.989638      2.679200
  C      -2.908977     -1.151659      1.884561
  C      -2.831100     -0.587808      3.226125
  O      -3.378585     -1.138576      4.202500
  C      -2.085309      0.737734      3.443197
  C      -2.283040     -0.542757      0.774925
  C      -2.369494     -1.084739     -0.500767
  O      -1.770625     -0.483288     -1.573135
  C      -7.217497     11.453979      5.153975
  C      -7.901249     10.117804      5.227819
  O      -9.137094     10.044900      5.082652
  C      -7.117204      8.892710      5.472402
  C      -5.720995      8.924943      5.626981
  C      -4.979701      7.768926      5.850786
  O      -3.616747      7.809946      5.978219
  C      -5.647267      6.519250      5.945003
  C      -4.992483      5.204332      6.196841
  O      -5.679017      4.191822      6.300204
  C      -3.467583      5.060739      6.268732
  C      -7.039690      6.484864      5.790942
  C      -7.788737      7.637642      5.548928
  O      -9.118089      7.530355      5.392949
  C     -12.094792      5.815839      4.911658
  C     -11.587282      5.530976      6.309100
  O     -12.048125      6.146829      7.261763
  C     -10.489658      4.522440      6.529967
  C      -9.836348      4.610361      7.762752
  C      -8.748036      3.801335      8.089131
  O      -8.148724      3.974669      9.281713
  C      -8.280205      2.852854      7.130855
  C      -7.047922      2.116144      7.410060
  O      -6.473326      2.215779      8.511486
  C      -6.427667      1.234399      6.315600
  C      -8.964746      2.736277      5.908588
  C     -10.055126      3.541805      5.595496
  O     -10.625586      3.305219      4.375733
  H      -2.600581     -1.688863     -3.602830
  H      -2.535354     -3.444706     -3.964664
  H      -1.331769     -2.661045     -2.867182
  H      -4.327756     -3.780690      0.212951
  H      -4.080795     -2.447318      3.503366
  H      -1.042321      0.616675      3.097171
  H      -2.553520      1.496905      2.800299
  H      -1.712533      0.378767      0.910158
  H      -1.305772      0.316469     -1.267002
  H      -6.704575     11.679562      6.101327
  H      -6.455722     11.460921      4.360066
  H      -7.963931     12.228796      4.951413
  H      -5.196205      9.880790      5.566498
  H      -3.321722      8.736676      5.909465
  H      -3.067499      5.346811      5.280848
  H      -3.055558      5.795289      6.976312
  H      -7.549943      5.524816      5.861386
  H      -9.438201      8.482207      5.245034
  H     -11.278176      5.879849      4.177759
  H     -12.813637      5.034847      4.600727
  H     -12.646454      6.762708      4.926485
  H     -10.179529      5.359571      8.476767
  H      -7.386283      3.318072      9.289047
  H      -6.603345      1.699265      5.339962
  H      -6.963371      0.264716      6.323083
  H      -8.657458      2.005294      5.161136
  H     -11.400023      3.881417      4.247932
  N      -4.375993      2.723881      4.156466
  H      -4.784274      3.040875      3.272793
94
Coordinates from ORCA-job orca E -6660.423058410945
  N      -2.106894      1.174474      4.826520
  Mo     -3.637804      2.129229      5.619531
  N      -4.998386      1.022702      6.498592
  C      -4.671812      0.050910      7.544771
  C      -3.164669     -0.099213      7.648742
  N      -2.525625      1.219615      7.425572
  C      -1.105031      1.090567      7.040205
  C      -1.046181      0.556457      5.621832
  C      -2.746535      2.182388      8.527658
  C      -2.530145      3.593288      7.998681
  N      -3.068667      3.713412      6.638401
  H      -0.062601      0.788163      5.177030
  H      -1.155799     -0.542534      5.595613
  H      -0.655246      2.091307      7.078674
  H      -0.558972      0.440324      7.743942
  H      -3.042140      4.301696      8.670171
  H      -1.459483      3.870559      8.000427
  H      -3.790904      2.075854      8.849501
  H      -2.087574      1.964889      9.385607
  H      -5.120965     -0.926080      7.293254
  H      -5.117204      0.381563      8.495650
  H      -2.811247     -0.767892      6.853950
  H      -2.865249     -0.520816      8.622707
  C      -2.392307     -2.680331     -3.190754
  C      -3.314293     -2.971899     -2.038579
  O      -4.220324     -3.789565     -2.147227
  C      -3.121746     -2.276220     -0.705715
  C      -3.748359     -2.873839      0.386101
  C      -3.653930     -2.349497      1.679063
  O      -4.274537     -2.991050      2.683401
  C      -2.909515     -1.151682      1.886914
  C      -2.830086     -0.587849      3.228414
  O      -3.374768     -1.139698      4.205738
  C      -2.085002      0.738241      3.444363
  C      -2.285691     -0.542204      0.776431
  C      -2.373811     -1.083977     -0.499257
  O      -1.776745     -0.481982     -1.572327
  C      -7.216124     11.453189      5.149065
  C      -7.900081     10.117364      5.226946
  O      -9.136186     10.044564      5.084140
  C      -7.115832      8.892723      5.473652
  C      -5.719325      8.925309      5.625500
  C      -4.977696      7.769852      5.851084
  O      -3.614549      7.811251      5.976291
  C      -5.645121      6.520451      5.949833
  C      -4.989966      5.206015      6.202864
  O      -5.676261      4.193836      6.310372
  C      -3.464842      5.062160      6.270494
  C      -7.037918      6.485793      5.798988
  C      -7.787340      7.637909      5.555177
  O      -9.116999      7.530155      5.402387
  C     -12.092733      5.814206      4.905294
  C     -11.589031      5.526348      6.303422
  O     -12.052552      6.140097      7.256178
  C     -10.491299      4.518067      6.524741
  C      -9.842531      4.602232      7.760255
  C      -8.753992      3.793934      8.087495
  O      -8.158973      3.964503      9.282597
  C      -8.281371      2.849469      7.127504
  C      -7.048891      2.113393      7.408444
  O      -6.478777      2.209188      8.512457
  C      -6.425130      1.234476      6.313765
  C      -8.961520      2.736429      5.902476
  C     -10.051943      3.541553      5.588371
  O     -10.617321      3.308905      4.365463
  H      -2.614141     -1.683272     -3.599778
  H      -2.548207     -3.438156     -3.966330
  H      -1.341354     -2.655770     -2.871505
  H      -4.329341     -3.781199      0.216954
  H      -4.076950     -2.449149      3.507477
  H      -1.042134      0.617443      3.097788
  H      -2.553911      1.496989      2.801526
  H      -1.715484      0.379615      0.910910
  H      -1.311639      0.317771     -1.266567
  H      -6.701018     11.680588      6.094805
  H      -6.456088     11.458576      4.353470
  H      -7.962844     12.227773      4.946622
  H      -5.194645      9.880976      5.561337
  H      -3.319666      8.737781      5.904296
  H      -3.067139      5.347370      5.281453
  H      -3.050462      5.796862      6.976550
  H      -7.547828      5.525848      5.873565
  H      -9.437541      8.481343      5.251573
  H     -11.273419      5.882839      4.174771
  H     -12.807974      5.032142      4.588810
  H     -12.647396      6.759285      4.921323
  H     -10.189563      5.348431      8.475580
  H      -7.394503      3.310357      9.289843
  H      -6.599071      1.701605      5.338930
  H      -6.959974      0.264297      6.317698
  H      -8.650723      2.008622      5.153373
  H     -11.392198      3.884404      4.237118
  N      -4.375687      2.726461      4.158722
  H      -4.785785      3.042937      3.275707
94
Coordinates from ORCA-job orca E -6660.423059984158
  N      -2.105950      1.174256      4.828033
  Mo     -3.636792      2.129069      5.620880
  N      -4.996986      1.022108      6.500030
  C      -4.670472      0.050643      7.546428
  C      -3.163322     -0.099402      7.650266
  N      -2.524406      1.219458      7.427039
  C      -1.103842      1.090634      7.041509
  C      -1.045004      0.556477      5.623181
  C      -2.745279      2.182203      8.529134
  C      -2.529595      3.593195      8.000121
  N      -3.068810      3.713285      6.640072
  H      -0.061551      0.788366      5.178207
  H      -1.154447     -0.542532      5.596978
  H      -0.654272      2.091484      7.079879
  H      -0.557538      0.440582      7.745239
  H      -3.041576      4.301365      8.671866
  H      -1.459043      3.870855      8.001413
  H      -3.789434      2.075254      8.851514
  H      -2.085816      1.965093      9.386804
  H      -5.119638     -0.926404      7.295156
  H      -5.115866      0.381533      8.497235
  H      -2.809991     -0.768068      6.855427
  H      -2.863778     -0.520973      8.624208
  C      -2.398229     -2.675981     -3.191542
  C      -3.319239     -2.967808     -2.038662
  O      -4.224690     -3.786231     -2.146461
  C      -3.125051     -2.273190     -0.705457
  C      -3.751361     -2.871062      0.386398
  C      -3.655720     -2.347665      1.679653
  O      -4.276390     -2.989278      2.683922
  C      -2.910230     -1.150570      1.887815
  C      -2.829304     -0.587785      3.229693
  O      -3.373839     -1.139819      4.206974
  C      -2.084134      0.738225      3.445749
  C      -2.286735     -0.540792      0.777313
  C      -2.376045     -1.081664     -0.498680
  O      -1.779010     -0.479440     -1.571640
  C      -7.215327     11.452238      5.144574
  C      -7.899228     10.116344      5.221458
  O      -9.135083     10.043370      5.076442
  C      -7.115353      8.891955      5.470539
  C      -5.719105      8.924759      5.624780
  C      -4.977740      7.769517      5.852258
  O      -3.614807      7.811059      5.979973
  C      -5.645121      6.520124      5.950458
  C      -4.990223      5.205778      6.204728
  O      -5.676598      4.193816      6.313190
  C      -3.465163      5.062117      6.272471
  C      -7.037701      6.485233      5.797422
  C      -7.786870      7.637082      5.551681
  O      -9.116248      7.529016      5.396680
  C     -12.092246      5.812099      4.904007
  C     -11.588381      5.524774      6.302170
  O     -12.051896      6.138585      7.254894
  C     -10.490460      4.516678      6.523552
  C      -9.843076      4.599688      7.759929
  C      -8.754800      3.791236      8.087686
  O      -8.161594      3.960346      9.283893
  C      -8.280839      2.847864      7.127301
  C      -7.048398      2.111945      7.408938
  O      -6.478996      2.207800      8.513303
  C      -6.423680      1.233570      6.314412
  C      -8.959470      2.736063      5.901366
  C     -10.049690      3.541250      5.586722
  O     -10.613406      3.309651      4.362854
  H      -2.619968     -1.678536     -3.599665
  H      -2.555255     -3.433236     -3.967442
  H      -1.346962     -2.652138     -2.873275
  H      -4.333216     -3.777818      0.216984
  H      -4.078057     -2.447959      3.508191
  H      -1.041266      0.617087      3.099270
  H      -2.552629      1.497232      2.802943
  H      -1.715711      0.380482      0.912050
  H      -1.313101      0.319718     -1.265546
  H      -6.701968     11.679929      6.091190
  H      -6.453857     11.457578      4.350352
  H      -7.961770     12.226691      4.940600
  H      -5.194401      9.880437      5.560968
  H      -3.319807      8.737539      5.907874
  H      -3.067042      5.347870      5.283762
  H      -3.051269      5.796648      6.979030
  H      -7.547485      5.525194      5.871768
  H      -9.436594      8.480095      5.244425
  H     -11.272140      5.882711      4.174521
  H     -12.805587      5.028907      4.586060
  H     -12.648796      6.756061      4.920064
  H     -10.191380      5.345034      8.475535
  H      -7.396820      3.306556      9.291284
  H      -6.597060      1.701364      5.339803
  H      -6.958309      0.263280      6.317295
  H      -8.647579      2.009322      5.151676
  H     -11.387493      3.885997      4.233574
  N      -4.375239      2.726444      4.160432
  H      -4.785593      3.043586      3.277773
94
Coordinates from ORCA-job orca E -6660.423061706656
  N      -2.104687      1.174092      4.830714
  Mo     -3.635544      2.128601      5.623560
  N      -4.995184      1.020759      6.502522
  C      -4.668701      0.049530      7.549005
  C      -3.161543     -0.100368      7.652606
  N      -2.522911      1.218676      7.429688
  C      -1.102373      1.090259      7.043952
  C      -1.043543      0.556317      5.625560
  C      -2.743843      2.181086      8.532064
  C      -2.529267      3.592335      8.003316
  N      -3.069827      3.712675      6.643779
  H      -0.060207      0.788452      5.180479
  H      -1.152857     -0.542705      5.599137
  H      -0.653069      2.091240      7.082407
  H      -0.555771      0.440312      7.747558
  H      -3.041021      4.300053      8.675699
  H      -1.458851      3.870464      8.003737
  H      -3.787699      2.073377      8.855131
  H      -2.083689      1.964374      9.389312
  H      -5.117868     -0.927587      7.297994
  H      -5.114050      0.380583      8.499782
  H      -2.808272     -0.768728      6.857483
  H      -2.861786     -0.522178      8.626379
  C      -2.407845     -2.666694     -3.193350
  C      -3.325785     -2.961236     -2.038723
  O      -4.230039     -3.781137     -2.145380
  C      -3.129559     -2.268065     -0.705032
  C      -3.754158     -2.867252      0.387096
  C      -3.656723     -2.345332      1.680806
  O      -4.275700     -2.988252      2.685291
  C      -2.911133     -1.148352      1.889234
  C      -2.828690     -0.586882      3.231579
  O      -3.371957     -1.139976      4.208951
  C      -2.083014      0.738732      3.448132
  C      -2.289196     -0.537334      0.778549
  C      -2.380285     -1.076743     -0.497944
  O      -1.784641     -0.473247     -1.570960
  C      -7.212505     11.451113      5.133817
  C      -7.896730     10.115432      5.211769
  O      -9.132138     10.042113      5.062992
  C      -7.113675      8.891386      5.464640
  C      -5.717791      8.924073      5.622102
  C      -4.977241      7.768987      5.852962
  O      -3.614582      7.810268      5.983936
  C      -5.645081      6.519955      5.951446
  C      -4.991022      5.205595      6.208451
  O      -5.678003      4.194323      6.318830
  C      -3.466070      5.061719      6.276616
  C      -7.037338      6.485156      5.795282
  C      -7.785687      7.636779      5.546039
  O      -9.114725      7.528756      5.387732
  C     -12.091257      5.809304      4.902786
  C     -11.588000      5.521371      6.301074
  O     -12.051938      6.134576      7.253967
  C     -10.489735      4.513549      6.522476
  C      -9.843902      4.595373      7.759794
  C      -8.756075      3.786595      8.088286
  O      -8.164604      3.954381      9.285528
  C      -8.280759      2.844160      7.127675
  C      -7.048597      2.108215      7.410391
  O      -6.480027      2.204493      8.515152
  C      -6.421904      1.231422      6.315767
  C      -8.957586      2.733728      5.900679
  C     -10.047362      3.539183      5.585203
  O     -10.609001      3.308694      4.360202
  H      -2.631017     -1.668522     -3.598888
  H      -2.566435     -3.422505     -3.970327
  H      -1.355813     -2.642991     -2.877600
  H      -4.336071     -3.773936      0.217466
  H      -4.075849     -2.448116      3.509950
  H      -1.040172      0.616998      3.101728
  H      -2.550771      1.498405      2.805616
  H      -1.718049      0.383829      0.913536
  H      -1.318388      0.325576     -1.264515
  H      -6.701349     11.680713      6.081165
  H      -6.449171     11.454838      4.341374
  H      -7.958372     12.225236      4.926502
  H      -5.192681      9.879528      5.558225
  H      -3.319021      8.736487      5.910846
  H      -3.066973      5.348313      5.288574
  H      -3.052964      5.795819      6.984152
  H      -7.547365      5.525260      5.869688
  H      -9.434257      8.479659      5.232473
  H     -11.269653      5.883889      4.175307
  H     -12.801576      5.024737      4.581581
  H     -12.650600      6.751599      4.919515
  H     -10.193411      5.340059      8.475502
  H      -7.399251      3.301228      9.292880
  H      -6.594552      1.700281      5.341555
  H      -6.955817      0.260741      6.316861
  H      -8.644465      2.008198      5.150331
  H     -11.381464      3.886832      4.229258
  N      -4.375066      2.726886      4.164060
  H      -4.786044      3.045863      3.282352
