94
Coordinates from ORCA-job orca E -6255.699792764434
  N      -2.599962      4.399255      7.346714
  Mo     -2.244497      2.859244      6.154403
  N      -2.451401      1.464545      7.523192
  C      -1.380160      1.273427      8.475534
  C      -0.651260      2.595688      8.722294
  N      -0.376325      3.269451      7.445224
  C      -0.256771      4.718721      7.637455
  C      -1.645202      5.286000      7.945468
  C       0.832768      2.744971      6.801810
  C       0.533865      2.695641      5.296203
  N      -0.726226      2.013444      5.159393
  H      -1.737151      6.308600      7.539852
  H      -1.816074      5.360364      9.034066
  H       0.110561      5.151875      6.704239
  H       0.454481      4.949290      8.440981
  H       1.349722      2.197849      4.760105
  H       0.451911      3.718865      4.904315
  H       1.011105      1.722813      7.144528
  H       1.710793      3.357291      7.029658
  H      -1.754430      0.903203      9.440835
  H      -0.668450      0.517594      8.095722
  H      -1.310113      3.233539      9.315019
  H       0.276544      2.430607      9.283566
  C      -3.971773      4.726618      7.584380
  C      -4.727517      3.938551      6.568820
  C      -5.974842      4.192833      6.148260
  C      -6.634081      3.542740      5.041935
  N      -5.847122      2.997135      4.095086
  C      -6.438812      2.482707      3.023154
  N      -7.704808      2.494177      2.720331
  C      -8.545245      3.010136      3.658397
  C      -9.925599      3.002972      3.408620
  C     -10.798732      3.490716      4.349602
  C     -10.320891      3.995811      5.561725
  C      -8.973594      4.022471      5.826964
  C      -8.050823      3.548533      4.879178
  C      -0.642713      0.723183      4.495792
  C      -1.398653     -0.368234      5.187232
  C      -2.341643     -1.177862      4.668926
  C      -2.976848     -1.122369      3.373548
  N      -2.927822      0.026421      2.677128
  C      -3.642877      0.111513      1.562169
  N      -4.434062     -0.786008      1.047069
  C      -4.474514     -1.990470      1.677468
  C      -5.278404     -3.006685      1.137097
  C      -5.312644     -4.243793      1.729430
  C      -4.542225     -4.502392      2.867597
  C      -3.758538     -3.520928      3.423492
  C      -3.716693     -2.234798      2.858364
  C      -3.559269      0.547970      7.717601
  C      -4.766598      1.253441      8.259682
  C      -6.010727      1.271074      7.749919
  C      -6.507376      0.689792      6.524154
  N      -5.630709      0.271991      5.598084
  C      -6.109546     -0.159046      4.436080
  N      -7.352134     -0.348299      4.096631
  C      -8.285024      0.018098      5.015769
  C      -9.641585     -0.153466      4.696703
  C     -10.614376      0.225485      5.587068
  C     -10.259644      0.776167      6.821534
  C      -8.940034      0.951086      7.157910
  C      -7.913706      0.579375      6.270453
  H      -4.165325      5.810369      7.468247
  H      -4.280574      4.457125      8.617962
  H      -4.136980      3.083270      6.200743
  H      -6.541067      4.975331      6.641548
  H      -5.772949      2.038529      2.287933
  H     -10.264952      2.595527      2.469659
  H     -11.859954      3.481417      4.155657
  H     -11.017920      4.368391      6.296220
  H      -8.618986      4.405848      6.772016
  H       0.409491      0.396189      4.470881
  H      -0.980690      0.802477      3.452176
  H      -1.058251     -0.583711      6.192184
  H      -2.694667     -1.985223      5.297338
  H      -3.571517      1.061817      1.037660
  H      -5.847345     -2.778728      0.250105
  H      -5.927496     -5.026076      1.312174
  H      -4.561529     -5.487585      3.310668
  H      -3.157599     -3.746469      4.290951
  H      -3.285875     -0.245939      8.432036
  H      -3.823777      0.068751      6.775009
  H      -4.597721      1.778492      9.193624
  H      -6.758605      1.803804      8.320682
  H      -5.373414     -0.405727      3.689888
  H      -9.877483     -0.580341      3.734582
  H     -11.655612      0.097123      5.337193
  H     -11.030693      1.064288      7.518365
  H      -8.696235      1.366627      8.123841
  N      -2.212491      4.307340      4.592708
  N      -2.191669      5.249450      3.576692
  H      -2.802009      4.951125      2.828252
  H      -1.248821      5.344753      3.225078
  H      -2.508995      6.139318      3.936020
94
Coordinates from ORCA-job orca E -6255.723439696296
  N      -2.568829      4.437634      7.336429
  Mo     -2.214670      2.880723      6.154299
  N      -2.446708      1.487441      7.537633
  C      -1.374238      1.302462      8.503914
  C      -0.646979      2.619135      8.754997
  N      -0.354316      3.286371      7.467683
  C      -0.228106      4.744152      7.647835
  C      -1.612454      5.319580      7.938895
  C       0.861882      2.743913      6.831817
  C       0.574930      2.686363      5.328988
  N      -0.690864      2.010171      5.190549
  H      -1.689854      6.343205      7.522751
  H      -1.793159      5.406306      9.029323
  H       0.153606      5.164878      6.710701
  H       0.482218      4.974652      8.456654
  H       1.391670      2.173676      4.801597
  H       0.504971      3.712741      4.925044
  H       1.028584      1.720191      7.187287
  H       1.744996      3.354403      7.068474
  H      -1.758745      0.935647      9.468810
  H      -0.657802      0.540547      8.134479
  H      -1.308220      3.267605      9.339553
  H       0.279269      2.454615      9.326723
  C      -3.951090      4.778014      7.544803
  C      -4.713426      3.993713      6.523491
  C      -5.950931      4.250678      6.077951
  C      -6.605600      3.571971      4.973709
  N      -5.818447      2.985976      4.056160
  C      -6.414813      2.424764      2.991331
  N      -7.694777      2.418476      2.692398
  C      -8.529840      2.980314      3.613184
  C      -9.918731      2.982736      3.364462
  C     -10.785110      3.537502      4.281092
  C     -10.295562      4.103491      5.473065
  C      -8.943235      4.122163      5.736885
  C      -8.025695      3.582795      4.808107
  C      -0.635622      0.701751      4.543948
  C      -1.431443     -0.375179      5.219311
  C      -2.382993     -1.163517      4.674766
  C      -2.991516     -1.084941      3.354459
  N      -2.909256      0.066809      2.668402
  C      -3.595631      0.169376      1.519816
  N      -4.387783     -0.725150      0.971577
  C      -4.458094     -1.933038      1.602187
  C      -5.260642     -2.946841      1.036098
  C      -5.322541     -4.188992      1.627404
  C      -4.580709     -4.459910      2.793353
  C      -3.800676     -3.483612      3.375178
  C      -3.732323     -2.189183      2.810704
  C      -3.554049      0.550495      7.740816
  C      -4.776150      1.209336      8.312123
  C      -6.032391      1.193786      7.824919
  C      -6.536839      0.611845      6.590500
  N      -5.667269      0.222107      5.648010
  C      -6.156307     -0.205907      4.474893
  N      -7.414618     -0.385541      4.140419
  C      -8.338878     -0.037329      5.081924
  C      -9.706410     -0.218302      4.784789
  C     -10.667075      0.121132      5.710702
  C     -10.291631      0.642713      6.962890
  C      -8.963286      0.826009      7.278889
  C      -7.948448      0.489647      6.354683
  H      -4.129943      5.864199      7.415966
  H      -4.281396      4.521278      8.578394
  H      -4.138016      3.115694      6.167615
  H      -6.515271      5.053584      6.555134
  H      -5.745725      1.940142      2.274808
  H     -10.269535      2.529362      2.440717
  H     -11.855414      3.534699      4.086493
  H     -10.991533      4.528556      6.193006
  H      -8.579387      4.553485      6.667110
  H       0.412971      0.351537      4.538810
  H      -0.957848      0.785003      3.495317
  H      -1.118242     -0.601644      6.239097
  H      -2.766148     -1.971763      5.296645
  H      -3.495533      1.125975      0.997582
  H      -5.807684     -2.711484      0.126642
  H      -5.938113     -4.970879      1.188009
  H      -4.620994     -5.452974      3.236502
  H      -3.221195     -3.721849      4.263554
  H      -3.250595     -0.238926      8.451736
  H      -3.815250      0.064660      6.797560
  H      -4.608401      1.736112      9.254643
  H      -6.786335      1.707894      8.418580
  H      -5.414492     -0.439982      3.712236
  H      -9.960424     -0.624590      3.808789
  H     -11.720593     -0.014614      5.476755
  H     -11.058053      0.902592      7.689497
  H      -8.702315      1.218516      8.258702
  N      -2.203406      4.266306      4.597128
  N      -2.221838      5.196624      3.549108
  H      -2.847559      4.871919      2.797398
  H      -1.276082      5.313268      3.157791
  H      -2.553186      6.117216      3.876866
94
Coordinates from ORCA-job orca E -6255.739333841172
  N      -2.550061      4.445053      7.341103
  Mo     -2.188139      2.883594      6.152230
  N      -2.434445      1.482689      7.544133
  C      -1.358894      1.307010      8.522300
  C      -0.637708      2.621738      8.778523
  N      -0.334301      3.293248      7.485413
  C      -0.214099      4.758377      7.664954
  C      -1.599120      5.326136      7.949881
  C       0.890954      2.749607      6.849556
  C       0.611862      2.690919      5.349958
  N      -0.652246      2.011690      5.211752
  H      -1.673435      6.353200      7.533875
  H      -1.784647      5.413853      9.042538
  H       0.175609      5.176066      6.727108
  H       0.495724      4.987577      8.477328
  H       1.431036      2.173259      4.826072
  H       0.543336      3.718985      4.938496
  H       1.055272      1.725203      7.211230
  H       1.772201      3.364050      7.098168
  H      -1.750459      0.940668      9.486015
  H      -0.638109      0.542320      8.160061
  H      -1.302300      3.275917      9.356804
  H       0.288121      2.462189      9.357149
  C      -3.945002      4.777220      7.528594
  C      -4.714184      3.998749      6.500648
  C      -5.947412      4.249165      6.043550
  C      -6.594318      3.563173      4.927038
  N      -5.803808      3.007605      4.001348
  C      -6.404271      2.447939      2.921479
  N      -7.697115      2.415139      2.637815
  C      -8.529221      2.946438      3.580827
  C      -9.928592      2.924853      3.354407
  C     -10.791756      3.453750      4.293139
  C     -10.292630      4.020448      5.491149
  C      -8.933663      4.063428      5.733608
  C      -8.018944      3.548787      4.778871
  C      -0.618488      0.689506      4.580574
  C      -1.436413     -0.379515      5.244844
  C      -2.390731     -1.153799      4.680230
  C      -2.981134     -1.052151      3.341726
  N      -2.882339      0.105412      2.674843
  C      -3.548959      0.223691      1.502231
  N      -4.336386     -0.669236      0.923475
  C      -4.419759     -1.882964      1.547124
  C      -5.215839     -2.896810      0.957411
  C      -5.290040     -4.145845      1.540041
  C      -4.566493     -4.428800      2.723991
  C      -3.794856     -3.455354      3.329135
  C      -3.715611     -2.151149      2.772133
  C      -3.547280      0.539392      7.749626
  C      -4.761659      1.215770      8.319103
  C      -6.023068      1.209111      7.838694
  C      -6.546482      0.585890      6.621067
  N      -5.691284      0.110969      5.709841
  C      -6.195654     -0.374104      4.553887
  N      -7.468494     -0.508647      4.217278
  C      -8.377394     -0.059241      5.133884
  C      -9.757982     -0.187358      4.841442
  C     -10.702531      0.247892      5.748311
  C     -10.301814      0.817462      6.981009
  C      -8.962995      0.951132      7.293050
  C      -7.963632      0.515271      6.384886
  H      -4.121878      5.864405      7.398168
  H      -4.286451      4.519195      8.559660
  H      -4.154025      3.106338      6.143432
  H      -6.515038      5.052889      6.524713
  H      -5.731113      1.986409      2.189676
  H     -10.288342      2.472740      2.427211
  H     -11.870113      3.431457      4.115006
  H     -10.989062      4.424947      6.230135
  H      -8.562880      4.492784      6.667458
  H       0.428885      0.328103      4.588898
  H      -0.933392      0.774824      3.529603
  H      -1.142272     -0.614992      6.273360
  H      -2.790912     -1.965399      5.293863
  H      -3.434691      1.187014      0.989253
  H      -5.748555     -2.654546      0.034923
  H      -5.901128     -4.927393      1.081167
  H      -4.616034     -5.429322      3.160590
  H      -3.230299     -3.705630      4.229330
  H      -3.237634     -0.243066      8.468170
  H      -3.809595      0.045716      6.809173
  H      -4.584396      1.767329      9.251663
  H      -6.762900      1.765350      8.419832
  H      -5.453055     -0.692662      3.812790
  H     -10.034286     -0.633017      3.883064
  H     -11.766722      0.152123      5.517175
  H     -11.059450      1.153611      7.693651
  H      -8.682098      1.382461      8.255863
  N      -2.241589      4.180121      4.618368
  N      -2.350005      5.080540      3.542615
  H      -2.994224      4.711731      2.812027
  H      -1.426301      5.238749      3.089022
  H      -2.708551      6.017109      3.835203
94
Coordinates from ORCA-job orca E -6255.752610155161
  N      -2.522057      4.470579      7.331453
  Mo     -2.165146      2.893755      6.146523
  N      -2.430754      1.489635      7.550318
  C      -1.353312      1.321478      8.536021
  C      -0.630884      2.633314      8.794066
  N      -0.313179      3.300999      7.496716
  C      -0.187825      4.770989      7.667226
  C      -1.570077      5.347142      7.940729
  C       0.915000      2.745081      6.867512
  C       0.643309      2.677289      5.370104
  N      -0.623250      2.005116      5.235008
  H      -1.631772      6.374193      7.518910
  H      -1.760065      5.444696      9.033121
  H       0.213393      5.176053      6.727747
  H       0.521512      4.998546      8.481193
  H       1.460300      2.146589      4.853638
  H       0.584399      3.702140      4.945592
  H       1.068567      1.722512      7.240873
  H       1.797261      3.356981      7.124206
  H      -1.751954      0.957720      9.498393
  H      -0.632770      0.552627      8.180686
  H      -1.293848      3.297304      9.364008
  H       0.292623      2.474737      9.377996
  C      -3.922843      4.808772      7.493427
  C      -4.705008      4.033193      6.468133
  C      -5.931564      4.283131      5.996556
  C      -6.577596      3.567455      4.890593
  N      -5.789801      2.955864      4.004806
  C      -6.395896      2.356738      2.940511
  N      -7.690485      2.337697      2.647283
  C      -8.515914      2.936133      3.555665
  C      -9.915797      2.948731      3.312787
  C     -10.770862      3.553908      4.211721
  C     -10.266717      4.166369      5.389703
  C      -8.909552      4.176754      5.647750
  C      -8.001575      3.583877      4.728921
  C      -0.616449      0.670556      4.624753
  C      -1.461645     -0.382172      5.280595
  C      -2.419641     -1.139425      4.698554
  C      -2.989845     -1.016604      3.346153
  N      -2.873599      0.145986      2.698611
  C      -3.517592      0.278935      1.508348
  N      -4.297347     -0.606831      0.901548
  C      -4.396022     -1.825423      1.514741
  C      -5.184914     -2.833896      0.900329
  C      -5.273804     -4.088254      1.470143
  C      -4.571861     -4.385804      2.667623
  C      -3.809034     -3.419650      3.296695
  C      -3.716882     -2.108153      2.751773
  C      -3.540699      0.537860      7.755281
  C      -4.757021      1.193535      8.343125
  C      -6.025865      1.175297      7.879571
  C      -6.553567      0.567247      6.649193
  N      -5.702327      0.143810      5.713394
  C      -6.214336     -0.323538      4.547589
  N      -7.492258     -0.472650      4.223683
  C      -8.394060     -0.074884      5.170959
  C      -9.778847     -0.234215      4.902309
  C     -10.715869      0.137149      5.844939
  C     -10.306615      0.674693      7.093125
  C      -8.965647      0.839215      7.382958
  C      -7.973023      0.465898      6.436312
  H      -4.087683      5.896788      7.352203
  H      -4.277199      4.561299      8.522505
  H      -4.171379      3.119433      6.116770
  H      -6.489558      5.108827      6.454217
  H      -5.726763      1.844870      2.239520
  H     -10.281117      2.461787      2.404015
  H     -11.848578      3.557954      4.020952
  H     -10.959483      4.630431      6.098223
  H      -8.535823      4.642150      6.563999
  H       0.425849      0.292475      4.649551
  H      -0.920754      0.754861      3.570604
  H      -1.189309     -0.623889      6.314865
  H      -2.838518     -1.949490      5.302808
  H      -3.388490      1.245943      1.006405
  H      -5.700097     -2.582448     -0.031207
  H      -5.878936     -4.864606      0.992008
  H      -4.632317     -5.391296      3.093789
  H      -3.261944     -3.683543      4.204817
  H      -3.213698     -0.244710      8.466627
  H      -3.801047      0.046706      6.813311
  H      -4.579906      1.736543      9.282393
  H      -6.765696      1.706748      8.484426
  H      -5.471230     -0.605702      3.789758
  H     -10.064119     -0.654098      3.933512
  H     -11.782771      0.016665      5.632276
  H     -11.060498      0.960740      7.833071
  H      -8.677158      1.242825      8.356267
  N      -2.282067      4.084494      4.637640
  N      -2.502165      4.936157      3.545704
  H      -3.167621      4.516094      2.859039
  H      -1.620722      5.129836      3.020442
  H      -2.886480      5.875858      3.809312
94
Coordinates from ORCA-job orca E -6255.764985796544
  N      -2.500710      4.481730      7.318718
  Mo     -2.145896      2.895472      6.133552
  N      -2.429094      1.487049      7.547209
  C      -1.353803      1.325192      8.538015
  C      -0.628410      2.635057      8.799567
  N      -0.294673      3.300082      7.504879
  C      -0.167090      4.771265      7.669660
  C      -1.549689      5.354344      7.932125
  C       0.936138      2.737287      6.887039
  C       0.674012      2.662414      5.389570
  N      -0.593312      1.995650      5.252865
  H      -1.600763      6.381764      7.509626
  H      -1.743960      5.456937      9.023153
  H       0.245269      5.167209      6.731315
  H       0.538797      4.997537      8.486359
  H       1.489813      2.122360      4.881141
  H       0.625052      3.683088      4.955749
  H       1.080448      1.717018      7.268820
  H       1.816852      3.346600      7.153825
  H      -1.760817      0.964714      9.498181
  H      -0.634790      0.552415      8.190680
  H      -1.290729      3.306290      9.360746
  H       0.290255      2.475773      9.390003
  C      -3.904248      4.823046      7.459508
  C      -4.698091      4.054194      6.436365
  C      -5.922186      4.309399      5.959212
  C      -6.566439      3.585113      4.856421
  N      -5.778202      2.978253      3.969078
  C      -6.387267      2.371052      2.911074
  N      -7.681345      2.333516      2.632547
  C      -8.505724      2.926831      3.544257
  C      -9.906663      2.923948      3.311148
  C     -10.759912      3.528169      4.209220
  C     -10.254492      4.155426      5.377631
  C      -8.897304      4.180934      5.625981
  C      -7.991438      3.589086      4.706210
  C      -0.601600      0.654885      4.658681
  C      -1.471695     -0.380806      5.305734
  C      -2.431801     -1.121738      4.708420
  C      -2.984163     -0.979818      3.349259
  N      -2.857269      0.189983      2.719765
  C      -3.480280      0.335131      1.521049
  N      -4.248404     -0.541141      0.892072
  C      -4.359652     -1.765191      1.490755
  C      -5.140395     -2.764507      0.853363
  C      -5.241102     -4.023221      1.406969
  C      -4.559387     -4.335557      2.610992
  C      -3.805737     -3.378957      3.262047
  C      -3.703055     -2.063124      2.733192
  C      -3.537824      0.537245      7.757173
  C      -4.748096      1.193120      8.352851
  C      -6.020553      1.173117      7.901280
  C      -6.556398      0.543420      6.684766
  N      -5.709510      0.078029      5.766551
  C      -6.225535     -0.418481      4.615951
  N      -7.501881     -0.541360      4.286178
  C      -8.398808     -0.093688      5.214103
  C      -9.784455     -0.227927      4.939956
  C     -10.717724      0.184724      5.866175
  C     -10.306010      0.740932      7.103853
  C      -8.965163      0.882710      7.398958
  C      -7.976126      0.465900      6.468160
  H      -4.060350      5.911888      7.314076
  H      -4.268526      4.580313      8.485178
  H      -4.191688      3.123445      6.086256
  H      -6.475124      5.142397      6.408018
  H      -5.719415      1.863713      2.207726
  H     -10.273389      2.426523      2.410188
  H     -11.837699      3.520562      4.026815
  H     -10.947038      4.617488      6.085464
  H      -8.523099      4.656527      6.534918
  H       0.435089      0.263557      4.701933
  H      -0.891226      0.736200      3.600438
  H      -1.221429     -0.626172      6.343259
  H      -2.867466     -1.929122      5.302012
  H      -3.341993      1.305942      1.031758
  H      -5.639579     -2.502440     -0.082417
  H      -5.839456     -4.792100      0.911614
  H      -4.628781     -5.344565      3.024051
  H      -3.274331     -3.655547      4.174098
  H      -3.203181     -0.241640      8.468643
  H      -3.800795      0.044318      6.818013
  H      -4.563549      1.747531      9.282594
  H      -6.751018      1.720148      8.500792
  H      -5.483470     -0.745341      3.877683
  H     -10.073401     -0.663901      3.980838
  H     -11.784415      0.082950      5.649700
  H     -11.058229      1.059615      7.829898
  H      -8.674454      1.301894      8.363334
  N      -2.338245      3.982014      4.642630
  N      -2.696761      4.769497      3.553437
  H      -3.383344      4.286763      2.934436
  H      -1.878209      4.996952      2.948884
  H      -3.112576      5.697181      3.806048
94
Coordinates from ORCA-job orca E -6255.777155411728
  N      -2.481294      4.482517      7.308905
  Mo     -2.129783      2.889259      6.124146
  N      -2.423348      1.477670      7.546474
  C      -1.349631      1.322910      8.538969
  C      -0.620734      2.632557      8.801899
  N      -0.273197      3.295104      7.512180
  C      -0.145947      4.765681      7.670322
  C      -1.530381      5.353981      7.923876
  C       0.958726      2.729221      6.904281
  C       0.702064      2.647822      5.406268
  N      -0.565681      1.983772      5.269365
  H      -1.574420      6.381074      7.501318
  H      -1.726158      5.460646      9.013504
  H       0.274006      5.154064      6.732572
  H       0.556671      4.994238      8.488604
  H       1.516096      2.101236      4.902816
  H       0.661105      3.664454      4.965634
  H       1.097662      1.711230      7.292297
  H       1.837594      3.337055      7.178018
  H      -1.761741      0.965903      9.498196
  H      -0.631693      0.547313      8.198247
  H      -1.283257      3.308774      9.355709
  H       0.293211      2.472320      9.398419
  C      -3.886113      4.826955      7.435604
  C      -4.693480      4.062050      6.419919
  C      -5.918676      4.324860      5.945088
  C      -6.562734      3.598783      4.846029
  N      -5.773190      2.988706      3.958495
  C      -6.382374      2.379921      2.905554
  N      -7.671301      2.341576      2.629597
  C      -8.497803      2.940153      3.535559
  C      -9.895697      2.937533      3.297898
  C     -10.749774      3.546689      4.189257
  C     -10.248035      4.177152      5.354127
  C      -8.893126      4.201720      5.606869
  C      -7.986982      3.604532      4.694477
  C      -0.580146      0.640566      4.685999
  C      -1.471034     -0.379318      5.326586
  C      -2.433091     -1.107800      4.719204
  C      -2.974857     -0.952882      3.359593
  N      -2.848741      0.225254      2.743772
  C      -3.455831      0.376192      1.542255
  N      -4.208571     -0.495151      0.897750
  C      -4.323632     -1.725007      1.482397
  C      -5.092667     -2.718878      0.827089
  C      -5.194901     -3.981941      1.366162
  C      -4.526182     -4.303238      2.571811
  C      -3.784251     -3.351477      3.239844
  C      -3.681702     -2.032534      2.726409
  C      -3.529265      0.531345      7.754337
  C      -4.732297      1.196338      8.351779
  C      -6.006635      1.184408      7.905468
  C      -6.549692      0.550121      6.696759
  N      -5.708158      0.067590      5.781050
  C      -6.229146     -0.440954      4.642001
  N      -7.502280     -0.552430      4.314359
  C      -8.394777     -0.086170      5.236251
  C      -9.779657     -0.210400      4.962151
  C     -10.709397      0.217598      5.882485
  C     -10.295245      0.780552      7.112967
  C      -8.954868      0.914203      7.407363
  C      -7.969772      0.481952      6.482428
  H      -4.036720      5.916197      7.286713
  H      -4.254920      4.589240      8.459823
  H      -4.214853      3.117332      6.070501
  H      -6.465524      5.165376      6.384568
  H      -5.715706      1.870335      2.204355
  H     -10.259668      2.436820      2.399685
  H     -11.825440      3.540242      4.004581
  H     -10.941913      4.642243      6.055947
  H      -8.522157      4.679894      6.513757
  H       0.451382      0.239087      4.745936
  H      -0.854652      0.717191      3.623389
  H      -1.238217     -0.626072      6.365948
  H      -2.880067     -1.913215      5.304561
  H      -3.315151      1.350720      1.062613
  H      -5.581556     -2.449669     -0.110119
  H      -5.784043     -4.747020      0.857776
  H      -4.596280     -5.315405      2.972912
  H      -3.261941     -3.635382      4.153122
  H      -3.194636     -0.249691      8.463494
  H      -3.795504      0.041583      6.815641
  H      -4.541233      1.753495      9.276744
  H      -6.729554      1.739308      8.504200
  H      -5.490615     -0.788261      3.912289
  H     -10.071404     -0.652205      4.008413
  H     -11.775138      0.122755      5.666874
  H     -11.044960      1.110989      7.833674
  H      -8.661535      1.339218      8.366724
  N      -2.419503      3.878102      4.627750
  N      -2.950343      4.585623      3.565986
  H      -3.657691      4.026325      3.045785
  H      -2.223344      4.844868      2.869219
  H      -3.401091      5.489092      3.830394
94
Coordinates from ORCA-job orca E -6255.789082208474
  N      -2.463280      4.478260      7.294791
  Mo     -2.113387      2.879249      6.116007
  N      -2.416174      1.467871      7.544814
  C      -1.345312      1.319394      8.538153
  C      -0.612134      2.629029      8.801832
  N      -0.250373      3.288222      7.518432
  C      -0.124723      4.757448      7.668279
  C      -1.512243      5.351127      7.910129
  C       0.982361      2.720547      6.921443
  C       0.730207      2.633125      5.422201
  N      -0.538434      1.970584      5.284890
  H      -1.550838      6.376383      7.485614
  H      -1.710779      5.462760      8.997595
  H       0.302123      5.138481      6.731176
  H       0.573057      4.991779      8.488601
  H       1.542362      2.081471      4.922498
  H       0.696294      3.645765      4.976341
  H       1.117584      1.704700      7.314663
  H       1.859574      3.327165      7.200100
  H      -1.762208      0.966606      9.496776
  H      -0.628120      0.541139      8.204220
  H      -1.275979      3.308799      9.348569
  H       0.296140      2.466786      9.405477
  C      -3.868448      4.826998      7.410654
  C      -4.687302      4.063335      6.404025
  C      -5.915256      4.335357      5.934176
  C      -6.562116      3.613839      4.838314
  N      -5.774546      3.004712      3.941291
  C      -6.386604      2.400924      2.892805
  N      -7.670687      2.364019      2.622655
  C      -8.497312      2.962240      3.528711
  C      -9.891895      2.961584      3.289743
  C     -10.744747      3.570577      4.181033
  C     -10.243287      4.196233      5.344355
  C      -8.889651      4.217914      5.598465
  C      -7.985590      3.621467      4.687746
  C      -0.551991      0.627104      4.708788
  C      -1.459191     -0.378836      5.345840
  C      -2.423821     -1.097302      4.732522
  C      -2.959554     -0.931495      3.376774
  N      -2.837400      0.255821      2.773414
  C      -3.434053      0.413218      1.573507
  N      -4.174564     -0.452477      0.916928
  C      -4.291072     -1.688913      1.486072
  C      -5.051247     -2.675975      0.815770
  C      -5.152578     -3.944087      1.340230
  C      -4.491719     -4.274906      2.543756
  C      -3.758147     -3.328558      3.226129
  C      -3.657560     -2.006669      2.728731
  C      -3.520791      0.528016      7.748186
  C      -4.716940      1.205200      8.344402
  C      -5.991803      1.201455      7.899399
  C      -6.539026      0.562158      6.699643
  N      -5.701022      0.061377      5.787697
  C      -6.224259     -0.458583      4.659931
  N      -7.493244     -0.560786      4.332051
  C      -8.384163     -0.076216      5.245293
  C      -9.766964     -0.192104      4.967977
  C     -10.696004      0.251572      5.880042
  C     -10.282194      0.822515      7.103054
  C      -8.942695      0.949406      7.399570
  C      -7.959040      0.501916      6.483912
  H      -4.014904      5.916063      7.257596
  H      -4.239782      4.595499      8.434460
  H      -4.234077      3.107979      6.057849
  H      -6.456688      5.181758      6.365850
  H      -5.723145      1.893636      2.188029
  H     -10.255272      2.463525      2.391962
  H     -11.818693      3.566863      3.996736
  H     -10.936164      4.660288      6.045117
  H      -8.519137      4.692861      6.505357
  H       0.475081      0.218385      4.782628
  H      -0.812402      0.697886      3.641883
  H      -1.238949     -0.625408      6.386065
  H      -2.879405     -1.900984      5.311347
  H      -3.293525      1.392195      1.103826
  H      -5.533999     -2.398637     -0.120215
  H      -5.734844     -4.704754      0.821107
  H      -4.560823     -5.290294      2.932693
  H      -3.240650     -3.619327      4.138283
  H      -3.190486     -0.256844      8.454921
  H      -3.791033      0.041757      6.809535
  H      -4.519955      1.765042      9.264514
  H      -6.709395      1.764699      8.494284
  H      -5.488898     -0.825393      3.939478
  H     -10.058567     -0.640961      4.019412
  H     -11.760103      0.162512      5.662850
  H     -11.030764      1.164925      7.816630
  H      -8.649037      1.381475      8.354118
  N      -2.506077      3.782187      4.596792
  N      -3.216039      4.399275      3.590389
  H      -3.932495      3.758472      3.191799
  H      -2.602239      4.681074      2.804838
  H      -3.694952      5.271991      3.885693
94
Coordinates from ORCA-job orca E -6255.801700691294
  N      -2.444602      4.470779      7.270863
  Mo     -2.080878      2.868875      6.104461
  N      -2.404059      1.460090      7.533603
  C      -1.345136      1.316473      8.538855
  C      -0.611326      2.625465      8.811914
  N      -0.223628      3.283128      7.538158
  C      -0.105329      4.751983      7.681948
  C      -1.499795      5.346811      7.897083
  C       1.016889      2.715782      6.960747
  C       0.781006      2.625487      5.457521
  N      -0.488845      1.963275      5.306670
  H      -1.531496      6.370305      7.470411
  H      -1.713840      5.461657      8.980491
  H       0.335603      5.128749      6.749714
  H       0.578513      4.995659      8.511518
  H       1.595632      2.071176      4.965341
  H       0.756876      3.636226      5.009620
  H       1.147625      1.700937      7.358035
  H       1.890364      3.322195      7.250750
  H      -1.775186      0.967013      9.493030
  H      -0.624606      0.536033      8.217441
  H      -1.283177      3.307074      9.346474
  H       0.284780      2.460081      9.432783
  C      -3.851836      4.824946      7.365555
  C      -4.675019      4.058700      6.364456
  C      -5.905781      4.339014      5.896124
  C      -6.576633      3.615213      4.815989
  N      -5.820261      2.976311      3.905147
  C      -6.463411      2.370191      2.878034
  N      -7.750439      2.356141      2.632971
  C      -8.548908      2.985242      3.544064
  C      -9.945608      3.008434      3.329425
  C     -10.770348      3.645105      4.229085
  C     -10.235680      4.272959      5.374620
  C      -8.877289      4.270696      5.605207
  C      -8.001751      3.645863      4.687035
  C      -0.495024      0.621914      4.727926
  C      -1.416005     -0.377362      5.356586
  C      -2.386120     -1.088043      4.742045
  C      -2.936785     -0.909374      3.397780
  N      -2.844000      0.291894      2.813137
  C      -3.454133      0.457060      1.623346
  N      -4.184770     -0.410255      0.959577
  C      -4.276543     -1.658208      1.508259
  C      -5.027815     -2.645744      0.830687
  C      -5.103437     -3.923704      1.337006
  C      -4.425199     -4.261759      2.527490
  C      -3.699234     -3.314155      3.216901
  C      -3.624735     -1.984522      2.739110
  C      -3.511609      0.525906      7.722444
  C      -4.706992      1.214846      8.308218
  C      -5.980663      1.216620      7.857297
  C      -6.529965      0.567465      6.666852
  N      -5.695882      0.046247      5.760417
  C      -6.222535     -0.491968      4.644484
  N      -7.491364     -0.591327      4.318571
  C      -8.379969     -0.086272      5.223579
  C      -9.762544     -0.196074      4.946376
  C     -10.689739      0.269044      5.850601
  C     -10.272574      0.856327      7.063471
  C      -8.931894      0.979035      7.358415
  C      -7.950791      0.511351      6.451302
  H      -3.994987      5.913412      7.207338
  H      -4.231544      4.600035      8.387386
  H      -4.241223      3.094870      6.026056
  H      -6.436796      5.197192      6.316359
  H      -5.822232      1.842152      2.166384
  H     -10.334483      2.506538      2.445053
  H     -11.847035      3.660849      4.064573
  H     -10.906427      4.758497      6.081829
  H      -8.481658      4.748091      6.499885
  H       0.528149      0.207298      4.816828
  H      -0.737003      0.692482      3.656128
  H      -1.200565     -0.628987      6.396078
  H      -2.839357     -1.896108      5.316621
  H      -3.336046      1.446654      1.168822
  H      -5.524805     -2.361810     -0.095426
  H      -5.679156     -4.685423      0.812783
  H      -4.474472     -5.283683      2.901451
  H      -3.167389     -3.608725      4.119442
  H      -3.192016     -0.263301      8.429406
  H      -3.778895      0.042628      6.781147
  H      -4.509880      1.779275      9.224965
  H      -6.696961      1.788434      8.445426
  H      -5.490288     -0.880460      3.932565
  H     -10.056341     -0.658064      4.005172
  H     -11.754011      0.183689      5.634398
  H     -11.018875      1.215015      7.770952
  H      -8.635318      1.424556      8.305791
  N      -2.555456      3.696952      4.556937
  N      -3.414535      4.231612      3.616371
  H      -4.129892      3.519753      3.340039
  H      -2.909481      4.525143      2.762947
  H      -3.913307      5.074907      3.951293
94
Coordinates from ORCA-job orca E -6255.807665999273
  N      -2.432807      4.458870      7.245123
  Mo     -2.045584      2.858357      6.087763
  N      -2.386251      1.449586      7.514011
  C      -1.340155      1.308530      8.537603
  C      -0.607664      2.618103      8.827306
  N      -0.192462      3.280087      7.564453
  C      -0.088585      4.750462      7.706239
  C      -1.495116      5.340170      7.888925
  C       1.059962      2.716524      7.006319
  C       0.844221      2.625816      5.495777
  N      -0.429970      1.961028      5.325177
  H      -1.522345      6.362660      7.462046
  H      -1.729669      5.454614      8.967555
  H       0.367513      5.128385      6.781601
  H       0.576611      5.005164      8.548243
  H       1.663542      2.071274      5.011886
  H       0.829438      3.636199      5.048558
  H       1.187309      1.701592      7.405370
  H       1.928571      3.323545      7.309880
  H      -1.785766      0.958925      9.484828
  H      -0.613992      0.527843      8.228421
  H      -1.290885      3.297951      9.350257
  H       0.274246      2.448921      9.467849
  C      -3.846070      4.820241      7.320731
  C      -4.674911      4.052901      6.321548
  C      -5.910139      4.342037      5.857563
  C      -6.615157      3.620600      4.794463
  N      -5.906156      2.945133      3.864683
  C      -6.591205      2.342654      2.861646
  N      -7.884050      2.363124      2.650023
  C      -8.640095      3.029099      3.572559
  C     -10.039897      3.089599      3.392936
  C     -10.823210      3.761261      4.307125
  C     -10.240518      4.385591      5.430858
  C      -8.876063      4.346496      5.627631
  C      -8.041879      3.685824      4.695534
  C      -0.419417      0.620417      4.739546
  C      -1.345829     -0.381111      5.360363
  C      -2.321386     -1.091193      4.752077
  C      -2.905681     -0.902352      3.427114
  N      -2.862896      0.314328      2.865290
  C      -3.508679      0.485279      1.695021
  N      -4.232354     -0.390353      1.030916
  C      -4.276691     -1.651829      1.555618
  C      -5.019369     -2.646836      0.879474
  C      -5.047508     -3.936592      1.365400
  C      -4.329509     -4.276811      2.532137
  C      -3.610275     -3.321202      3.220264
  C      -3.583232     -1.982088      2.764264
  C      -3.496242      0.515248      7.684297
  C      -4.696261      1.210125      8.257293
  C      -5.967639      1.216226      7.795948
  C      -6.516557      0.564034      6.609309
  N      -5.685588      0.028760      5.706159
  C      -6.215232     -0.519033      4.595637
  N      -7.486034     -0.612819      4.268777
  C      -8.372779     -0.093276      5.168781
  C      -9.755818     -0.194301      4.890066
  C     -10.681670      0.286594      5.790059
  C     -10.260383      0.881453      6.998257
  C      -8.917628      0.996692      7.293308
  C      -7.938495      0.514297      6.391392
  H      -3.986330      5.908616      7.162089
  H      -4.233280      4.597686      8.340252
  H      -4.258512      3.082369      5.987649
  H      -6.428246      5.211941      6.269910
  H      -5.980227      1.788842      2.139604
  H     -10.465824      2.588345      2.524995
  H     -11.903356      3.806652      4.170258
  H     -10.878468      4.898617      6.149663
  H      -8.444132      4.822200      6.506944
  H       0.601816      0.204575      4.841342
  H      -0.643443      0.693018      3.663104
  H      -1.126156     -0.637867      6.398051
  H      -2.759360     -1.909013      5.326041
  H      -3.433649      1.488596      1.259739
  H      -5.548529     -2.360063     -0.028287
  H      -5.616974     -4.704633      0.842578
  H      -4.342269     -5.306376      2.889201
  H      -3.046629     -3.614289      4.104671
  H      -3.187156     -0.278414      8.391190
  H      -3.756111      0.034834      6.738319
  H      -4.503459      1.776442      9.174075
  H      -6.685556      1.793111      8.378313
  H      -5.485783     -0.923576      3.888967
  H     -10.051899     -0.662502      3.952132
  H     -11.746810      0.207320      5.573435
  H     -11.004500      1.252270      7.702591
  H      -8.617944      1.448692      8.237368
  N      -2.588150      3.627676      4.505381
  N      -3.564700      4.093670      3.629129
  H      -4.265549      3.322100      3.458341
  H      -3.151515      4.392607      2.730295
  H      -4.075137      4.910216      4.005419
94
Coordinates from ORCA-job orca E -6255.813297681463
  N      -2.415483      4.447830      7.206288
  Mo     -1.989198      2.846128      6.076522
  N      -2.368393      1.449252      7.492360
  C      -1.353713      1.312812      8.544738
  C      -0.638040      2.625194      8.854453
  N      -0.183256      3.283327      7.605126
  C      -0.091728      4.754188      7.738820
  C      -1.502276      5.336464      7.874335
  C       1.087085      2.721215      7.082385
  C       0.910761      2.631115      5.565002
  N      -0.357562      1.961489      5.358850
  H      -1.522824      6.356731      7.442368
  H      -1.771906      5.451768      8.944968
  H       0.387551      5.130234      6.824451
  H       0.546452      5.023168      8.598177
  H       1.742024      2.080440      5.096762
  H       0.904946      3.643928      5.121870
  H       1.208845      1.706350      7.485584
  H       1.946369      3.332334      7.406353
  H      -1.825074      0.964774      9.480289
  H      -0.616140      0.533257      8.258212
  H      -1.341222      3.304036      9.353431
  H       0.220546      2.457493      9.527601
  C      -3.825969      4.813390      7.247110
  C      -4.641587      4.031091      6.253673
  C      -5.878667      4.318579      5.787456
  C      -6.642273      3.558708      4.785221
  N      -6.009666      2.770918      3.892159
  C      -6.749916      2.132799      2.947919
  N      -8.049896      2.213822      2.764284
  C      -8.737705      2.991248      3.654812
  C     -10.139029      3.117955      3.509131
  C     -10.857737      3.896829      4.394542
  C     -10.206528      4.565896      5.456870
  C      -8.838930      4.463842      5.620232
  C      -8.067803      3.691064      4.715628
  C      -0.342963      0.631453      4.750036
  C      -1.282041     -0.373343      5.351190
  C      -2.273280     -1.068278      4.748401
  C      -2.904608     -0.850207      3.449001
  N      -2.920825      0.387882      2.935990
  C      -3.619351      0.582557      1.793696
  N      -4.340770     -0.294969      1.118402
  C      -4.324521     -1.576298      1.596508
  C      -5.062473     -2.572406      0.912451
  C      -5.034613     -3.879836      1.356262
  C      -4.264859     -4.237079      2.488262
  C      -3.548504     -3.281613      3.183903
  C      -3.575863     -1.925823      2.770432
  C      -3.488253      0.518531      7.635520
  C      -4.695316      1.221374      8.187742
  C      -5.964135      1.217651      7.717906
  C      -6.513786      0.520323      6.556512
  N      -5.684952     -0.067842      5.686316
  C      -6.217834     -0.674789      4.603596
  N      -7.493809     -0.775252      4.276192
  C      -8.377750     -0.197850      5.144835
  C      -9.762698     -0.294507      4.865036
  C     -10.686131      0.248257      5.735290
  C     -10.259149      0.903111      6.913984
  C      -8.913873      1.015877      7.208306
  C      -7.936817      0.472784      6.335605
  H      -3.965990      5.899548      7.077765
  H      -4.228412      4.600368      8.263253
  H      -4.225251      3.057861      5.937004
  H      -6.374920      5.216441      6.168312
  H      -6.181497      1.494658      2.256938
  H     -10.618932      2.579792      2.690584
  H     -11.939368      3.993188      4.282759
  H     -10.793759      5.164876      6.155146
  H      -8.355950      4.976066      6.453243
  H       0.671812      0.202777      4.862182
  H      -0.546657      0.723691      3.669787
  H      -1.051464     -0.652331      6.383035
  H      -2.695843     -1.900459      5.316788
  H      -3.602248      1.606055      1.398987
  H      -5.634446     -2.271969      0.033218
  H      -5.601406     -4.648297      0.827198
  H      -4.235849     -5.279005      2.812202
  H      -2.945903     -3.583506      4.041602
  H      -3.197144     -0.277253      8.347863
  H      -3.733649      0.038421      6.683590
  H      -4.507760      1.806840      9.095549
  H      -6.684498      1.814260      8.280149
  H      -5.490648     -1.128551      3.922536
  H     -10.062219     -0.809068      3.950645
  H     -11.753364      0.171771      5.518167
  H     -11.001007      1.322526      7.596188
  H      -8.610843      1.515419      8.128957
  N      -2.524550      3.583922      4.456064
  N      -3.519160      4.035633      3.569895
  H      -4.239482      3.258343      3.426088
  H      -3.107230      4.325128      2.665447
  H      -4.035436      4.849969      3.951523
94
Coordinates from ORCA-job orca E -6255.818966304622
  N      -2.390979      4.458295      7.169247
  Mo     -1.969599      2.835809      6.073456
  N      -2.373935      1.461631      7.499674
  C      -1.370394      1.332200      8.556564
  C      -0.650428      2.639766      8.858612
  N      -0.175697      3.279766      7.609571
  C      -0.078036      4.749935      7.723012
  C      -1.480907      5.343784      7.835245
  C       1.090488      2.701492      7.101204
  C       0.922573      2.602390      5.589082
  N      -0.344806      1.946569      5.374397
  H      -1.487787      6.359597      7.392174
  H      -1.764440      5.472287      8.901191
  H       0.413274      5.109298      6.808043
  H       0.552292      5.031386      8.584200
  H       1.749801      2.041498      5.125693
  H       0.930435      3.613363      5.141581
  H       1.202680      1.689814      7.514832
  H       1.952679      3.309348      7.423827
  H      -1.850000      0.995788      9.492285
  H      -0.635758      0.545952      8.282061
  H      -1.351689      3.330645      9.343535
  H       0.197411      2.468978      9.544655
  C      -3.794237      4.836423      7.198354
  C      -4.627475      4.044439      6.233396
  C      -5.859456      4.340489      5.771450
  C      -6.635760      3.545288      4.813228
  N      -6.002617      2.711628      3.972819
  C      -6.740262      2.027399      3.060019
  N      -8.039850      2.105620      2.867795
  C      -8.726711      2.935731      3.709495
  C     -10.127429      3.060487      3.550874
  C     -10.846980      3.887133      4.388468
  C     -10.198757      4.608933      5.417895
  C      -8.833572      4.509325      5.593687
  C      -8.060721      3.685916      4.735054
  C      -0.352384      0.627167      4.749845
  C      -1.299686     -0.370854      5.345990
  C      -2.300101     -1.043429      4.737510
  C      -2.925104     -0.795378      3.438465
  N      -2.943746      0.453008      2.958746
  C      -3.635516      0.669117      1.814981
  N      -4.340931     -0.196584      1.109598
  C      -4.318082     -1.488211      1.556918
  C      -5.042155     -2.474841      0.844857
  C      -5.013596     -3.789039      1.264298
  C      -4.258642     -4.164685      2.400804
  C      -3.555854     -3.219851      3.122271
  C      -3.582554     -1.858202      2.730723
  C      -3.503069      0.543124      7.644481
  C      -4.705180      1.257300      8.190954
  C      -5.973656      1.245261      7.725163
  C      -6.520927      0.501119      6.591045
  N      -5.685878     -0.136925      5.766690
  C      -6.209095     -0.798241      4.712073
  N      -7.480316     -0.905403      4.371572
  C      -8.369873     -0.273268      5.194120
  C      -9.750820     -0.365578      4.894425
  C     -10.680090      0.236712      5.715483
  C     -10.264842      0.950225      6.864091
  C      -8.924693      1.060639      7.176824
  C      -7.940688      0.457305      6.352647
  H      -3.922802      5.920519      7.009094
  H      -4.196397      4.648217      8.219507
  H      -4.231938      3.056791      5.931232
  H      -6.337275      5.261724      6.118256
  H      -6.170430      1.354622      2.407831
  H     -10.605664      2.481151      2.759973
  H     -11.927506      3.981769      4.265319
  H     -10.786961      5.246589      6.080148
  H      -8.354894      5.062235      6.402031
  H       0.657652      0.187776      4.860741
  H      -0.553831      0.728063      3.668949
  H      -1.065738     -0.669015      6.372316
  H      -2.733434     -1.877842      5.294651
  H      -3.631190      1.702519      1.448805
  H      -5.605996     -2.160870     -0.034847
  H      -5.570997     -4.549456      0.714231
  H      -4.232202     -5.211720      2.707567
  H      -2.968486     -3.530620      3.987357
  H      -3.218816     -0.250970      8.361277
  H      -3.748948      0.058020      6.694254
  H      -4.511915      1.865435      9.082576
  H      -6.690786      1.864079      8.266269
  H      -5.475368     -1.294122      4.069316
  H     -10.042009     -0.924531      4.003836
  H     -11.744210      0.163406      5.482958
  H     -11.012538      1.417029      7.507872
  H      -8.631492      1.607341      8.073003
  N      -2.530518      3.487795      4.464330
  N      -3.559436      3.894948      3.599325
  H      -4.303365      3.129116      3.522395
  H      -3.186922      4.149472      2.669298
  H      -4.071647      4.718129      3.970904
94
Coordinates from ORCA-job orca E -6255.823738264892
  N      -2.375509      4.472754      7.160201
  Mo     -1.966781      2.849950      6.069637
  N      -2.387749      1.475942      7.473274
  C      -1.393040      1.327829      8.531527
  C      -0.666415      2.628209      8.851974
  N      -0.178808      3.272466      7.611953
  C      -0.069829      4.740214      7.728598
  C      -1.462921      5.345293      7.835460
  C       1.080088      2.685141      7.099034
  C       0.913972      2.599339      5.586900
  N      -0.358546      1.958195      5.361588
  H      -1.460859      6.363930      7.398854
  H      -1.754701      5.468140      8.900330
  H       0.426765      5.098425      6.816069
  H       0.558550      5.019443      8.592083
  H       1.735318      2.034113      5.118161
  H       0.933650      3.614660      5.148878
  H       1.183854      1.669770      7.505017
  H       1.948618      3.282669      7.423380
  H      -1.876322      0.981694      9.461972
  H      -0.660725      0.542198      8.248556
  H      -1.363843      3.320363      9.340384
  H       0.172490      2.439691      9.544678
  C      -3.766931      4.873626      7.208672
  C      -4.628489      4.093546      6.268535
  C      -5.860322      4.417915      5.835985
  C      -6.665765      3.622976      4.910027
  N      -6.048856      2.772949      4.080773
  C      -6.802533      2.076668      3.191019
  N      -8.106005      2.158193      3.022442
  C      -8.773874      3.009616      3.856521
  C     -10.176179      3.140313      3.716247
  C     -10.878474      3.990102      4.543314
  C     -10.211118      4.731114      5.546012
  C      -8.845119      4.625800      5.703867
  C      -8.089873      3.777454      4.853520
  C      -0.378384      0.652300      4.711583
  C      -1.306275     -0.352771      5.325212
  C      -2.297498     -1.045555      4.730409
  C      -2.920163     -0.826543      3.424391
  N      -2.987065      0.415297      2.937816
  C      -3.679318      0.589937      1.787099
  N      -4.334954     -0.310870      1.078664
  C      -4.255880     -1.596516      1.534409
  C      -4.924613     -2.622771      0.824957
  C      -4.842584     -3.928515      1.261008
  C      -4.088629     -4.257369      2.412652
  C      -3.438701     -3.273780      3.130133
  C      -3.520518     -1.921284      2.719126
  C      -3.524943      0.562010      7.592268
  C      -4.736218      1.266311      8.131498
  C      -6.001486      1.245504      7.657543
  C      -6.541250      0.476636      6.534897
  N      -5.702093     -0.203047      5.750547
  C      -6.216212     -0.895582      4.712596
  N      -7.481658     -0.995922      4.351490
  C      -8.374583     -0.316894      5.130547
  C      -9.749819     -0.394358      4.803860
  C     -10.683306      0.257851      5.578529
  C     -10.278775      1.009015      6.706215
  C      -8.945116      1.104548      7.045458
  C      -7.955792      0.449344      6.268901
  H      -3.881624      5.959945      7.022851
  H      -4.155862      4.693153      8.237329
  H      -4.254753      3.099583      5.959218
  H      -6.310589      5.353504      6.179993
  H      -6.246576      1.394736      2.540549
  H     -10.668923      2.546632      2.945850
  H     -11.959492      4.088663      4.432561
  H     -10.784556      5.388041      6.201543
  H      -8.352761      5.193975      6.492476
  H       0.635332      0.219315      4.810781
  H      -0.590013      0.753447      3.631584
  H      -1.052224     -0.645557      6.348739
  H      -2.715080     -1.881230      5.297208
  H      -3.731823      1.620434      1.418983
  H      -5.491239     -2.345315     -0.064563
  H      -5.358437     -4.718791      0.713559
  H      -4.022049     -5.297697      2.733940
  H      -2.853444     -3.539827      4.010926
  H      -3.251806     -0.246563      8.297140
  H      -3.758749      0.090952      6.631382
  H      -4.550016      1.882225      9.018726
  H      -6.721783      1.873146      8.182805
  H      -5.478773     -1.423956      4.101933
  H     -10.032371     -0.981320      3.929380
  H     -11.742702      0.196961      5.324427
  H     -11.029863      1.516752      7.313014
  H      -8.661564      1.682082      7.924419
  N      -2.559211      3.472632      4.454364
  N      -3.604390      3.856268      3.588468
  H      -4.377352      3.113008      3.543938
  H      -3.238918      4.083155      2.652193
  H      -4.106459      4.690456      3.949053
94
Coordinates from ORCA-job orca E -6255.827804072784
  N      -2.353852      4.491041      7.137321
  Mo     -1.938692      2.858319      6.069450
  N      -2.390335      1.493346      7.459114
  C      -1.412852      1.335392      8.531841
  C      -0.685710      2.632296      8.867228
  N      -0.173155      3.273307      7.636017
  C      -0.054312      4.740037      7.749203
  C      -1.444250      5.355845      7.831102
  C       1.088148      2.675138      7.138926
  C       0.945044      2.595578      5.624138
  N      -0.331084      1.966862      5.375482
  H      -1.427524      6.375424      7.396755
  H      -1.756796      5.479197      8.890459
  H       0.459402      5.091056      6.843267
  H       0.563364      5.019839      8.620504
  H       1.768091      2.025313      5.164178
  H       0.982142      3.613052      5.191269
  H       1.178297      1.658497      7.544903
  H       1.957507      3.264998      7.475337
  H      -1.908942      0.985524      9.454274
  H      -0.677899      0.549706      8.254510
  H      -1.386411      3.328467      9.345224
  H       0.138354      2.435792      9.575873
  C      -3.740368      4.906647      7.180929
  C      -4.614680      4.122083      6.258348
  C      -5.845489      4.459377      5.829743
  C      -6.669292      3.647135      4.932256
  N      -6.067737      2.774021      4.113600
  C      -6.835933      2.062157      3.247735
  N      -8.141401      2.144535      3.098887
  C      -8.792741      3.017255      3.923532
  C     -10.197159      3.148675      3.802446
  C     -10.884676      4.018307      4.621181
  C     -10.199882      4.779696      5.597043
  C      -8.831607      4.675153      5.735069
  C      -8.092586      3.805787      4.892766
  C      -0.364507      0.677516      4.691299
  C      -1.289425     -0.334322      5.301752
  C      -2.289695     -1.024861      4.718233
  C      -2.927488     -0.812943      3.416010
  N      -3.019370      0.428308      2.931495
  C      -3.722301      0.590726      1.784589
  N      -4.362353     -0.321308      1.076963
  C      -4.257287     -1.606082      1.530821
  C      -4.908047     -2.644563      0.821932
  C      -4.800657     -3.948707      1.256720
  C      -4.037836     -4.265279      2.405991
  C      -3.403482     -3.270613      3.121874
  C      -3.511664     -1.918593      2.712094
  C      -3.534123      0.584447      7.551757
  C      -4.755670      1.276216      8.082637
  C      -6.021538      1.237847      7.608828
  C      -6.560518      0.449482      6.497702
  N      -5.724830     -0.253536      5.728589
  C      -6.242576     -0.965979      4.705395
  N      -7.509714     -1.069328      4.349420
  C      -8.398160     -0.366357      5.112719
  C      -9.774281     -0.441122      4.786875
  C     -10.702714      0.240537      5.541780
  C     -10.292626      1.020880      6.647613
  C      -8.958969      1.113230      6.986417
  C      -7.974402      0.426521      6.230503
  H      -3.845161      5.992517      6.984554
  H      -4.129112      4.743914      8.213730
  H      -4.252805      3.123392      5.959076
  H      -6.280807      5.407601      6.158254
  H      -6.292346      1.365618      2.602459
  H     -10.702974      2.539496      3.053022
  H     -11.966934      4.117230      4.524628
  H     -10.760963      5.453118      6.246281
  H      -8.325361      5.260492      6.502590
  H       0.648497      0.238718      4.777494
  H      -0.580163      0.797686      3.614692
  H      -1.021894     -0.634624      6.319470
  H      -2.703881     -1.856237      5.293282
  H      -3.794909      1.619992      1.415424
  H      -5.482438     -2.377712     -0.065819
  H      -5.303321     -4.747779      0.709808
  H      -3.951822     -5.304590      2.725759
  H      -2.810581     -3.524360      4.000608
  H      -3.271223     -0.236089      8.247220
  H      -3.754221      0.125212      6.583558
  H      -4.577355      1.901422      8.964967
  H      -6.746163      1.863533      8.130364
  H      -5.507064     -1.510693      4.104490
  H     -10.060791     -1.048526      3.927953
  H     -11.762232      0.182618      5.287648
  H     -11.039355      1.553909      7.237607
  H      -8.671652      1.714586      7.847989
  N      -2.548893      3.434179      4.444861
  N      -3.602077      3.784782      3.575353
  H      -4.394525      3.059964      3.574320
  H      -3.244363      3.975293      2.628623
  H      -4.094046      4.634851      3.911834
94
Coordinates from ORCA-job orca E -6255.831729902224
  N      -2.339932      4.505823      7.119863
  Mo     -1.911550      2.865723      6.069558
  N      -2.396135      1.507467      7.441435
  C      -1.435704      1.332756      8.530370
  C      -0.709244      2.625328      8.885805
  N      -0.172538      3.268668      7.665533
  C      -0.044946      4.735082      7.782479
  C      -1.433355      5.360532      7.838898
  C       1.094074      2.661466      7.184587
  C       0.980828      2.591803      5.666207
  N      -0.299710      1.977320      5.387432
  H      -1.401816      6.382713      7.411494
  H      -1.769057      5.479880      8.891853
  H       0.487522      5.083122      6.886160
  H       0.560444      5.011032      8.663840
  H       1.807861      2.017336      5.218290
  H       1.037397      3.612291      5.241293
  H       1.169041      1.642470      7.587634
  H       1.962960      3.242737      7.537671
  H      -1.945256      0.975862      9.442699
  H      -0.698219      0.547994      8.255805
  H      -1.414481      3.323169      9.354996
  H       0.099945      2.420146      9.609546
  C      -3.724330      4.935961      7.160549
  C      -4.608892      4.148471      6.248409
  C      -5.837269      4.497380      5.816109
  C      -6.665179      3.673610      4.925800
  N      -6.064167      2.796804      4.106729
  C      -6.833205      2.084992      3.239430
  N      -8.138742      2.165081      3.093115
  C      -8.788581      3.035412      3.920334
  C     -10.194297      3.163594      3.803660
  C     -10.881725      4.030368      4.626256
  C     -10.195526      4.792701      5.601586
  C      -8.825627      4.693518      5.733763
  C      -8.088116      3.826814      4.888581
  C      -0.346391      0.707438      4.663552
  C      -1.275382     -0.308831      5.264079
  C      -2.284335     -0.995023      4.687933
  C      -2.926894     -0.799181      3.382269
  N      -3.029445      0.435585      2.881654
  C      -3.729282      0.576515      1.728375
  N      -4.355959     -0.350767      1.028832
  C      -4.240442     -1.629090      1.499754
  C      -4.876065     -2.682996      0.798772
  C      -4.757691     -3.981097      1.249010
  C      -3.997569     -4.277337      2.405849
  C      -3.376715     -3.268090      3.113499
  C      -3.497213     -1.920315      2.688358
  C      -3.546289      0.604395      7.512981
  C      -4.769473      1.279068      8.059661
  C      -6.042287      1.227741      7.605657
  C      -6.590950      0.443973      6.496485
  N      -5.762670     -0.248610      5.708052
  C      -6.294039     -0.955547      4.686570
  N      -7.568872     -1.066882      4.356579
  C      -8.448209     -0.376227      5.142359
  C      -9.831130     -0.460421      4.843885
  C     -10.749848      0.210395      5.620670
  C     -10.323536      0.990654      6.721227
  C      -8.984016      1.092221      7.033367
  C      -8.009044      0.414161      6.255592
  H      -3.819544      6.021713      6.956693
  H      -4.113555      4.788608      8.196512
  H      -4.253177      3.149232      5.957711
  H      -6.263947      5.452993      6.134124
  H      -6.291832      1.389112      2.591061
  H     -10.700723      2.554128      3.054636
  H     -11.964752      4.126425      4.533119
  H     -10.756105      5.464371      6.253370
  H      -8.317242      5.280798      6.499237
  H       0.664734      0.260383      4.736181
  H      -0.564173      0.853059      3.591517
  H      -1.001885     -0.615273      6.278539
  H      -2.702697     -1.817064      5.273333
  H      -3.806919      1.599850      1.342304
  H      -5.448260     -2.432957     -0.095594
  H      -5.249004     -4.791637      0.708117
  H      -3.902758     -5.312493      2.737117
  H      -2.784775     -3.505180      3.997390
  H      -3.286971     -0.233695      8.189544
  H      -3.764777      0.163055      6.536838
  H      -4.587549      1.900692      8.944248
  H      -6.765901      1.836207      8.148697
  H      -5.564310     -1.487663      4.064350
  H     -10.129936     -1.066188      3.987738
  H     -11.814076      0.145217      5.387587
  H     -11.062138      1.516976      7.327567
  H      -8.684698      1.694151      7.890629
  N      -2.534000      3.404563      4.436731
  N      -3.579300      3.729878      3.550978
  H      -4.389608      3.024927      3.571897
  H      -3.215227      3.888865      2.599846
  H      -4.063807      4.596273      3.857210
94
Coordinates from ORCA-job orca E -6255.835488649629
  N      -2.324806      4.522039      7.103616
  Mo     -1.882594      2.875316      6.067383
  N      -2.400993      1.519735      7.419711
  C      -1.458073      1.327698      8.523845
  C      -0.729127      2.614029      8.897691
  N      -0.168448      3.261002      7.689816
  C      -0.032873      4.726077      7.814585
  C      -1.419573      5.362666      7.848325
  C       1.103483      2.648301      7.225260
  C       1.020930      2.593090      5.704291
  N      -0.260846      1.993795      5.395997
  H      -1.371893      6.387765      7.431142
  H      -1.775649      5.475662      8.894617
  H       0.518111      5.072762      6.929097
  H       0.560084      4.995016      8.706355
  H       1.851981      2.015353      5.268434
  H       1.096151      3.616200      5.289450
  H       1.163375      1.626270      7.622389
  H       1.970097      3.220459      7.598300
  H      -1.982105      0.964704      9.425064
  H      -0.720238      0.542827      8.251858
  H      -1.438262      3.314255      9.357528
  H       0.065810      2.400674      9.634769
  C      -3.708559      4.963391      7.141572
  C      -4.605188      4.172764      6.239690
  C      -5.833280      4.529603      5.807395
  C      -6.674285      3.691118      4.938633
  N      -6.087838      2.790775      4.129927
  C      -6.871589      2.069060      3.285542
  N      -8.176262      2.153941      3.149764
  C      -8.812484      3.043429      3.966842
  C     -10.218332      3.176847      3.864929
  C     -10.890470      4.062601      4.680514
  C     -10.188209      4.838660      5.632629
  C      -8.816891      4.735041      5.749397
  C      -8.095971      3.848972      4.912149
  C      -0.317284      0.747680      4.631794
  C      -1.241755     -0.278427      5.223142
  C      -2.260188     -0.962972      4.660219
  C      -2.924848     -0.782633      3.363098
  N      -3.057693      0.447437      2.854905
  C      -3.777801      0.568469      1.712411
  N      -4.399787     -0.372862      1.030851
  C      -4.257203     -1.646023      1.508704
  C      -4.888109     -2.712594      0.823416
  C      -4.744324     -4.006177      1.278636
  C      -3.962563     -4.284376      2.424539
  C      -3.344932     -3.262621      3.116781
  C      -3.490478     -1.918380      2.686752
  C      -3.556630      0.625615      7.462352
  C      -4.780568      1.290621      8.015414
  C      -6.054913      1.225682      7.570012
  C      -6.600050      0.433877      6.467798
  N      -5.768559     -0.267690      5.688410
  C      -6.299134     -0.985435      4.674212
  N      -7.573445     -1.103637      4.347686
  C      -8.454671     -0.405156      5.124058
  C      -9.837280     -0.495052      4.824874
  C     -10.757913      0.186983      5.589621
  C     -10.333738      0.984849      6.677800
  C      -8.994777      1.091881      6.990437
  C      -8.018000      0.401592      6.225605
  H      -3.796068      6.048139      6.929931
  H      -4.095600      4.831019      8.180244
  H      -4.255025      3.173133      5.956823
  H      -6.250750      5.492632      6.112899
  H      -6.342791      1.358350      2.641637
  H     -10.737178      2.556524      3.133677
  H     -11.973964      4.163058      4.599596
  H     -10.737077      5.525220      6.278684
  H      -8.294177      5.333355      6.496368
  H       0.693510      0.296810      4.680547
  H      -0.546117      0.924973      3.567342
  H      -0.954982     -0.592846      6.231493
  H      -2.670724     -1.781749      5.255747
  H      -3.878054      1.587667      1.320158
  H      -5.477445     -2.476204     -0.063393
  H      -5.231968     -4.826854      0.749967
  H      -3.848061     -5.316268      2.759533
  H      -2.735437     -3.488155      3.991633
  H      -3.309021     -0.230254      8.121724
  H      -3.769548      0.203082      6.476320
  H      -4.599577      1.915197      8.898240
  H      -6.781149      1.825773      8.118167
  H      -5.570170     -1.525701      4.058733
  H     -10.134085     -1.113862      3.977385
  H     -11.821702      0.117665      5.356042
  H     -11.073423      1.521231      7.273822
  H      -8.697803      1.708935      7.837500
  N      -2.530163      3.370862      4.433488
  N      -3.575518      3.666996      3.547082
  H      -4.393970      2.973492      3.603202
  H      -3.220792      3.794978      2.586981
  H      -4.049896      4.546742      3.828414
94
Coordinates from ORCA-job orca E -6255.839118773157
  N      -2.313815      4.536252      7.076125
  Mo     -1.856293      2.874368      6.065530
  N      -2.402807      1.529359      7.410847
  C      -1.476956      1.330376      8.530033
  C      -0.749506      2.615165      8.912202
  N      -0.168714      3.256222      7.710166
  C      -0.029516      4.721758      7.831285
  C      -1.412496      5.366920      7.839220
  C       1.108657      2.634825      7.268073
  C       1.057129      2.579584      5.745687
  N      -0.224244      1.994409      5.410161
  H      -1.349617      6.392059      7.425133
  H      -1.787609      5.480190      8.878434
  H       0.537992      5.062108      6.953745
  H       0.549976      4.991630      8.731458
  H       1.891838      1.993843      5.327913
  H       1.151446      3.601824      5.332795
  H       1.153635      1.613156      7.667836
  H       1.971860      3.201701      7.657028
  H      -2.014867      0.967230      9.422568
  H      -0.738162      0.544445      8.265584
  H      -1.463864      3.319860      9.357321
  H       0.032776      2.402557      9.662808
  C      -3.696603      4.987304      7.110005
  C      -4.604657      4.189388      6.223910
  C      -5.828675      4.550251      5.786767
  C      -6.675269      3.698876      4.935887
  N      -6.093121      2.786623      4.138959
  C      -6.881162      2.057427      3.306189
  N      -8.186671      2.141768      3.171834
  C      -8.819972      3.040918      3.981066
  C     -10.226186      3.173651      3.885829
  C     -10.893081      4.068372      4.696330
  C     -10.185292      4.854730      5.635676
  C      -8.813015      4.752809      5.744903
  C      -8.097221      3.856694      4.913296
  C      -0.289978      0.769984      4.612632
  C      -1.212443     -0.263075      5.193535
  C      -2.241168     -0.936898      4.638141
  C      -2.920744     -0.755087      3.349665
  N      -3.063641      0.474254      2.843267
  C      -3.795378      0.592963      1.707263
  N      -4.420160     -0.350646      1.031776
  C      -4.268957     -1.623061      1.508920
  C      -4.902858     -2.690840      0.828319
  C      -4.750853     -3.984461      1.280960
  C      -3.957224     -4.260403      2.419358
  C      -3.335975     -3.237301      3.106573
  C      -3.489569     -1.893005      2.679497
  C      -3.561780      0.640249      7.431612
  C      -4.785312      1.296861      7.994868
  C      -6.063787      1.217818      7.564188
  C      -6.611888      0.419709      6.468955
  N      -5.781454     -0.283776      5.690351
  C      -6.315401     -1.006071      4.680436
  N      -7.590657     -1.130952      4.361120
  C      -8.470222     -0.431607      5.137585
  C      -9.853723     -0.526468      4.843904
  C     -10.772850      0.160645      5.605884
  C     -10.345933      0.969284      6.685325
  C      -9.005994      1.080909      6.992793
  C      -8.030881      0.384416      6.231473
  H      -3.776551      6.069076      6.882592
  H      -4.079797      4.875857      8.151963
  H      -4.258504      3.185880      5.954585
  H      -6.238799      5.521280      6.075056
  H      -6.355745      1.338220      2.668699
  H     -10.749698      2.545446      3.164495
  H     -11.977200      4.168175      4.621187
  H     -10.730610      5.548335      6.277503
  H      -8.284787      5.358905      6.481337
  H       0.719391      0.314866      4.638080
  H      -0.530470      0.978507      3.555957
  H      -0.917742     -0.587681      6.196960
  H      -2.651184     -1.753987      5.237041
  H      -3.901303      1.611722      1.315499
  H      -5.500940     -2.455479     -0.053016
  H      -5.240535     -4.806532      0.756141
  H      -3.836091     -5.292263      2.752461
  H      -2.716954     -3.463801      3.974854
  H      -3.321607     -0.230612      8.074702
  H      -3.771666      0.233881      6.437271
  H      -4.601594      1.924756      8.874928
  H      -6.789783      1.810209      8.120976
  H      -5.589061     -1.545419      4.062371
  H     -10.152317     -1.152488      4.002128
  H     -11.837429      0.087899      5.376465
  H     -11.084396      1.511022      7.278333
  H      -8.707519      1.707777      7.832197
  N      -2.522650      3.316729      4.431867
  N      -3.558601      3.582128      3.528124
  H      -4.387931      2.903164      3.607773
  H      -3.201301      3.669166      2.563781
  H      -4.023901      4.479656      3.768706
94
Coordinates from ORCA-job orca E -6255.842600505736
  N      -2.314287      4.548627      7.066993
  Mo     -1.842356      2.882323      6.061144
  N      -2.408575      1.530989      7.390844
  C      -1.495275      1.314471      8.518176
  C      -0.767829      2.593730      8.916326
  N      -0.174492      3.241369      7.722886
  C      -0.034519      4.706156      7.856625
  C      -1.413955      5.358251      7.853982
  C       1.106376      2.618535      7.291471
  C       1.080066      2.577306      5.767965
  N      -0.200309      2.009410      5.404982
  H      -1.337071      6.388562      7.455829
  H      -1.801971      5.458886      8.889594
  H       0.544564      5.051420      6.988526
  H       0.534589      4.967112      8.765891
  H       1.916738      1.986318      5.361730
  H       1.191971      3.601879      5.365557
  H       1.138646      1.593208      7.682631
  H       1.966365      3.176786      7.699393
  H      -2.043757      0.943015      9.400554
  H      -0.757643      0.529434      8.250316
  H      -1.486246      3.297525      9.356637
  H       0.006820      2.376968      9.673214
  C      -3.695813      5.008218      7.105476
  C      -4.617233      4.213587      6.228866
  C      -5.837277      4.579843      5.791198
  C      -6.690602      3.728288      4.949052
  N      -6.116914      2.811358      4.153802
  C      -6.912611      2.087483      3.325215
  N      -8.218537      2.178519      3.192951
  C      -8.845406      3.079902      4.005267
  C     -10.251083      3.218023      3.918425
  C     -10.909476      4.113538      4.734903
  C     -10.193652      4.895639      5.670973
  C      -8.821121      4.789340      5.771095
  C      -8.112935      3.891276      4.933659
  C      -0.272303      0.811125      4.569599
  C      -1.177770     -0.238454      5.145596
  C      -2.207343     -0.918379      4.601768
  C      -2.902907     -0.757496      3.320616
  N      -3.077058      0.461129      2.799648
  C      -3.822859      0.548287      1.669397
  N      -4.434539     -0.417169      1.013280
  C      -4.252491     -1.678767      1.506840
  C      -4.871381     -2.768312      0.847847
  C      -4.688614     -4.052032      1.317489
  C      -3.878202     -4.293768      2.451882
  C      -3.271206     -3.248078      3.117607
  C      -3.455836     -1.914828      2.672855
  C      -3.569173      0.645506      7.384244
  C      -4.788546      1.291259      7.969626
  C      -6.072275      1.206969      7.555823
  C      -6.626294      0.417418      6.458486
  N      -5.798919     -0.283178      5.674806
  C      -6.336900     -0.997410      4.661243
  N      -7.612508     -1.120314      4.344745
  C      -8.489355     -0.424995      5.127214
  C      -9.873234     -0.516878      4.836484
  C     -10.789417      0.169506      5.602546
  C     -10.358434      0.974585      6.682920
  C      -9.017539      1.082967      6.987872
  C      -8.045984      0.386286      6.223294
  H      -3.768515      6.089085      6.872607
  H      -4.071326      4.906502      8.150402
  H      -4.274930      3.209171      5.962363
  H      -6.241004      5.555324      6.072962
  H      -6.394137      1.363960      2.687060
  H     -10.781590      2.592849      3.199615
  H     -11.993710      4.217271      4.667061
  H     -10.733119      5.589721      6.317233
  H      -8.285487      5.391968      6.504519
  H       0.739568      0.362011      4.561549
  H      -0.535676      1.052273      3.524788
  H      -0.868492     -0.566935      6.143804
  H      -2.602646     -1.737725      5.207943
  H      -3.953713      1.558787      1.264685
  H      -5.482606     -2.557301     -0.030515
  H      -5.166277     -4.891705      0.809963
  H      -3.732438     -5.317571      2.799554
  H      -2.639464     -3.450909      3.982841
  H      -3.334592     -0.247491      7.998961
  H      -3.779838      0.267754      6.377628
  H      -4.597178      1.912676      8.852374
  H      -6.795276      1.788262      8.128145
  H      -5.613958     -1.532767      4.036946
  H     -10.174732     -1.139524      3.993285
  H     -11.854582      0.099322      5.375408
  H     -11.094506      1.516897      7.278334
  H      -8.716138      1.708702      7.827100
  N      -2.532879      3.293688      4.439275
  N      -3.558621      3.550754      3.524339
  H      -4.396337      2.887041      3.617593
  H      -3.201561      3.609676      2.557809
  H      -4.008527      4.462445      3.740516
94
Coordinates from ORCA-job orca E -6255.845840942501
  N      -2.312933      4.561502      7.045407
  Mo     -1.824298      2.883088      6.059863
  N      -2.404499      1.533559      7.385463
  C      -1.506119      1.309736      8.521917
  C      -0.783019      2.589180      8.927387
  N      -0.178594      3.233594      7.737174
  C      -0.039639      4.698821      7.870037
  C      -1.415860      5.356768      7.850681
  C       1.105897      2.606445      7.323822
  C       1.106168      2.565859      5.799307
  N      -0.173025      2.012256      5.410985
  H      -1.324862      6.389250      7.460962
  H      -1.817351      5.453210      8.881700
  H       0.550891      5.041981      7.008853
  H       0.517752      4.959940      8.786509
  H       1.944456      1.965552      5.410472
  H       1.237054      3.589424      5.400040
  H       1.125734      1.580636      7.714102
  H       1.961470      3.159573      7.747109
  H      -2.065733      0.935988      9.396378
  H      -0.767623      0.524426      8.258178
  H      -1.507273      3.293542      9.357018
  H      -0.015797      2.376275      9.692434
  C      -3.692449      5.029509      7.083784
  C      -4.624675      4.231281      6.223007
  C      -5.840610      4.597541      5.779106
  C      -6.694851      3.737601      4.950079
  N      -6.121048      2.810601      4.167751
  C      -6.914489      2.080227      3.344911
  N      -8.219555      2.172099      3.206832
  C      -8.848553      3.080789      4.010188
  C     -10.253430      3.216819      3.919773
  C     -10.913831      4.117777      4.728051
  C     -10.200650      4.907971      5.658342
  C      -8.828483      4.804647      5.760765
  C      -8.117559      3.900357      4.931871
  C      -0.249723      0.836258      4.544661
  C      -1.144709     -0.225544      5.114878
  C      -2.183076     -0.898972      4.580717
  C      -2.895297     -0.736482      3.310601
  N      -3.073434      0.481732      2.789951
  C      -3.832627      0.568264      1.669307
  N      -4.454313     -0.396276      1.022432
  C      -4.270078     -1.657522      1.515465
  C      -4.899901     -2.745436      0.865328
  C      -4.714739     -4.029163      1.333658
  C      -3.890978     -4.270990      2.457612
  C      -3.273182     -3.226276      3.114737
  C      -3.459578     -1.893517      2.671668
  C      -3.565255      0.651179      7.354542
  C      -4.781520      1.284771      7.960457
  C      -6.069770      1.190176      7.563304
  C      -6.626309      0.399702      6.468879
  N      -5.799498     -0.306405      5.689450
  C      -6.337011     -1.022737      4.678160
  N      -7.611791     -1.145483      4.360647
  C      -8.488984     -0.445437      5.138995
  C      -9.872061     -0.537022      4.847933
  C     -10.787792      0.155337      5.609046
  C     -10.356504      0.966110      6.684143
  C      -9.015781      1.074071      6.989574
  C      -8.045445      0.370654      6.231249
  H      -3.758027      6.107608      6.835793
  H      -4.061452      4.945816      8.132356
  H      -4.286506      3.223256      5.968465
  H      -6.241542      5.578979      6.044039
  H      -6.395334      1.348862      2.716992
  H     -10.782341      2.585359      3.205873
  H     -11.997779      4.219444      4.658174
  H     -10.742022      5.605979      6.298118
  H      -8.294326      5.413636      6.489588
  H       0.762715      0.390512      4.506119
  H      -0.533162      1.106126      3.512155
  H      -0.825233     -0.560330      6.107730
  H      -2.573246     -1.718183      5.189995
  H      -3.964895      1.578037      1.263924
  H      -5.520861     -2.532889     -0.005313
  H      -5.200399     -4.867925      0.833167
  H      -3.742969     -5.294276      2.804892
  H      -2.631470     -3.432142      3.971226
  H      -3.333598     -0.261279      7.941233
  H      -3.776878      0.302340      6.338005
  H      -4.582858      1.904104      8.842301
  H      -6.791479      1.763023      8.145413
  H      -5.614887     -1.562309      4.056799
  H     -10.173729     -1.163893      4.008453
  H     -11.852491      0.085399      5.381554
  H     -11.091831      1.513795      7.274810
  H      -8.713842      1.705668      7.823833
  N      -2.539794      3.252123      4.438773
  N      -3.554760      3.493316      3.505682
  H      -4.399696      2.845211      3.614714
  H      -3.191715      3.513215      2.540946
  H      -3.987037      4.419087      3.688556
94
Coordinates from ORCA-job orca E -6255.848826820084
  N      -2.315405      4.572600      7.032204
  Mo     -1.811890      2.888539      6.058026
  N      -2.399743      1.533621      7.375535
  C      -1.514500      1.300084      8.518820
  C      -0.796955      2.578645      8.934334
  N      -0.185385      3.225578      7.747455
  C      -0.047929      4.690980      7.886267
  C      -1.422289      5.351299      7.858782
  C       1.102362      2.597925      7.343944
  C       1.123918      2.565540      5.819501
  N      -0.154562      2.026130      5.407768
  H      -1.320572      6.388740      7.484135
  H      -1.835024      5.436809      8.886747
  H       0.550815      5.037346      7.031861
  H       0.500781      4.948561      8.809242
  H       1.962482      1.957823      5.442373
  H       1.272039      3.589962      5.427410
  H       1.113263      1.569412      7.727641
  H       1.954312      3.145235      7.782083
  H      -2.082750      0.920701      9.385584
  H      -0.773992      0.515915      8.256161
  H      -1.526542      3.281106      9.358313
  H      -0.034666      2.367441      9.704831
  C      -3.693468      5.046200      7.074450
  C      -4.636738      4.247830      6.227043
  C      -5.850872      4.615809      5.779626
  C      -6.709782      3.753307      4.957033
  N      -6.142418      2.822681      4.174429
  C      -6.941149      2.094491      3.352972
  N      -8.246362      2.194052      3.216747
  C      -8.868529      3.105231      4.022829
  C     -10.273692      3.245805      3.937001
  C     -10.929000      4.146821      4.749408
  C     -10.210000      4.933503      5.679209
  C      -8.837712      4.826216      5.776359
  C      -8.132032      3.920973      4.943522
  C      -0.234907      0.873003      4.510370
  C      -1.106487     -0.208375      5.081255
  C      -2.146685     -0.889309      4.559975
  C      -2.875933     -0.737147      3.297360
  N      -3.069926      0.476061      2.770519
  C      -3.843808      0.548242      1.657838
  N      -4.465792     -0.425981      1.024734
  C      -4.266013     -1.682349      1.525013
  C      -4.895438     -2.780605      0.891377
  C      -4.695045     -4.059289      1.368092
  C      -3.856120     -4.285637      2.484496
  C      -3.238436     -3.230554      3.125574
  C      -3.439832     -1.902922      2.673368
  C      -3.558691      0.649850      7.316784
  C      -4.775167      1.263759      7.943430
  C      -6.067666      1.163006      7.560192
  C      -6.629609      0.382410      6.460581
  N      -5.807796     -0.325839      5.677625
  C      -6.350293     -1.032997      4.661721
  N      -7.626872     -1.146097      4.344339
  C      -8.499089     -0.443907      5.127267
  C      -9.883233     -0.523806      4.837138
  C     -10.793124      0.173922      5.600961
  C     -10.354796      0.979121      6.677730
  C      -9.012799      1.075653      6.982425
  C      -8.048728      0.365444      6.222067
  H      -3.754175      6.122800      6.817527
  H      -4.054775      4.973966      8.126797
  H      -4.304061      3.236863      5.978598
  H      -6.248064      5.601797      6.035113
  H      -6.426702      1.360712      2.723837
  H     -10.807145      2.616952      3.223777
  H     -12.013178      4.251499      4.683458
  H     -10.747310      5.631753      6.322541
  H      -8.299012      5.432570      6.504705
  H       0.781420      0.440320      4.436614
  H      -0.546635      1.165484      3.492925
  H      -0.770386     -0.543308      6.068896
  H      -2.521250     -1.711562      5.175164
  H      -3.990232      1.554212      1.246746
  H      -5.528554     -2.579404      0.026473
  H      -5.180559     -4.905918      0.880312
  H      -3.696292     -5.304821      2.839247
  H      -2.585723     -3.424631      3.976626
  H      -3.325688     -0.283447      7.869596
  H      -3.769309      0.335205      6.288929
  H      -4.571231      1.876195      8.828983
  H      -6.787184      1.724415      8.156336
  H      -5.631678     -1.574362      4.036686
  H     -10.190713     -1.145792      3.995810
  H     -11.858744      0.112755      5.373924
  H     -11.085439      1.531970      7.269876
  H      -8.704684      1.704415      7.816833
  N      -2.550848      3.223502      4.447553
  N      -3.556382      3.455625      3.500359
  H      -4.411311      2.824175      3.622985
  H      -3.186699      3.439891      2.537692
  H      -3.971374      4.394091      3.655227
94
Coordinates from ORCA-job orca E -6255.851590266136
  N      -2.317388      4.584123      7.023201
  Mo     -1.802781      2.895558      6.059398
  N      -2.394915      1.534424      7.369694
  C      -1.522489      1.289724      8.517683
  C      -0.808449      2.566733      8.941935
  N      -0.192400      3.215920      7.757596
  C      -0.054173      4.680977      7.903038
  C      -1.427008      5.345126      7.870722
  C       1.096473      2.586825      7.360763
  C       1.136255      2.563588      5.836576
  N      -0.142735      2.040524      5.404113
  H      -1.314914      6.387478      7.512833
  H      -1.849337      5.418947      8.895631
  H       0.551172      5.030243      7.054596
  H       0.488036      4.933990      8.831169
  H       1.972751      1.947134      5.469157
  H       1.302189      3.587877      5.451660
  H       1.098588      1.555391      7.736458
  H       1.946154      3.126633      7.811953
  H      -2.098235      0.905764      9.377694
  H      -0.781157      0.505722      8.256264
  H      -1.541817      3.267382      9.362096
  H      -0.049380      2.356667      9.715661
  C      -3.693476      5.064772      7.068612
  C      -4.646441      4.266339      6.233296
  C      -5.858346      4.634996      5.779488
  C      -6.715683      3.766307      4.961685
  N      -6.146328      2.828745      4.187218
  C      -6.942271      2.097025      3.366095
  N      -8.245774      2.199483      3.223053
  C      -8.869736      3.114939      4.022623
  C     -10.274576      3.255082      3.930124
  C     -10.933687      4.158035      4.736944
  C     -10.218407      4.947656      5.667167
  C      -8.846582      4.841464      5.769608
  C      -8.137514      3.934125      4.942909
  C      -0.224530      0.910316      4.477103
  C      -1.073614     -0.191330      5.044713
  C      -2.116502     -0.877631      4.534406
  C      -2.862125     -0.731144      3.280400
  N      -3.061802      0.479008      2.747149
  C      -3.848883      0.543800      1.643873
  N      -4.478427     -0.433513      1.024475
  C      -4.274593     -1.686782      1.531043
  C      -4.913040     -2.788631      0.913377
  C      -4.709732     -4.063846      1.397629
  C      -3.859108     -4.283452      2.505943
  C      -3.232243     -3.224672      3.131612
  C      -3.435730     -1.900301      2.671064
  C      -3.552386      0.652012      7.284552
  C      -4.765366      1.246658      7.936170
  C      -6.061894      1.139618      7.569425
  C      -6.627405      0.364138      6.468803
  N      -5.807747     -0.351186      5.689493
  C      -6.351956     -1.057860      4.674837
  N      -7.628408     -1.165284      4.355847
  C      -8.498441     -0.455781      5.134920
  C      -9.882344     -0.529751      4.843312
  C     -10.789625      0.176672      5.602166
  C     -10.348961      0.985236      6.674885
  C      -9.007021      1.075702      6.981243
  C      -8.045804      0.355480      6.226814
  H      -3.748747      6.139619      6.802667
  H      -4.048378      5.004519      8.123916
  H      -4.321096      3.252304      5.992037
  H      -6.254581      5.624511      6.022321
  H      -6.426426      1.357254      2.745129
  H     -10.804812      2.623645      3.217071
  H     -12.017450      4.261910      4.666401
  H     -10.758272      5.647427      6.306358
  H      -8.311070      5.450473      6.497997
  H       0.794942      0.492475      4.369401
  H      -0.563681      1.224034      3.475894
  H      -0.723220     -0.527282      6.026752
  H      -2.477166     -1.702489      5.153768
  H      -3.999669      1.546811      1.226653
  H      -5.555768     -2.592570      0.054624
  H      -5.202599     -4.912959      0.922071
  H      -3.697534     -5.299852      2.867323
  H      -2.571280     -3.412799      3.977270
  H      -3.316724     -0.302086      7.799454
  H      -3.766418      0.375522      6.246491
  H      -4.553108      1.852151      8.824296
  H      -6.778836      1.689646      8.178719
  H      -5.635334     -1.605040      4.052915
  H     -10.192082     -1.153872      4.004621
  H     -11.854976      0.119918      5.373598
  H     -11.077290      1.545760      7.262275
  H      -8.696188      1.708232      7.811537
  N      -2.566056      3.204957      4.454866
  N      -3.563225      3.433815      3.497709
  H      -4.428913      2.821405      3.636032
  H      -3.187379      3.381467      2.539469
  H      -3.954782      4.384387      3.628416
94
Coordinates from ORCA-job orca E -6255.854136565704
  N      -2.318986      4.594110      7.014588
  Mo     -1.794610      2.902494      6.060279
  N      -2.389238      1.534667      7.362428
  C      -1.529232      1.279626      8.515449
  C      -0.819205      2.555642      8.948017
  N      -0.200295      3.208264      7.765773
  C      -0.061567      4.673272      7.918334
  C      -1.433391      5.338961      7.883146
  C       1.090321      2.578964      7.373487
  C       1.146734      2.565878      5.849965
  N      -0.132678      2.058243      5.398484
  H      -1.314081      6.386552      7.543011
  H      -1.865199      5.399139      8.904953
  H       0.548830      5.026197      7.075049
  H       0.475556      4.921728      8.850761
  H       1.980819      1.941226      5.490745
  H       1.329132      3.589990      5.471836
  H       1.085581      1.544461      7.740666
  H       1.937713      3.112048      7.836894
  H      -2.111830      0.891396      9.369182
  H      -0.786540      0.495844      8.256179
  H      -1.556320      3.254041      9.365412
  H      -0.062345      2.347126      9.724251
  C      -3.694263      5.079019      7.062291
  C      -4.655128      4.279178      6.237736
  C      -5.864815      4.648045      5.777231
  C      -6.721180      3.772930      4.963969
  N      -6.151581      2.830067      4.195443
  C      -6.947419      2.095342      3.375488
  N      -8.250097      2.201587      3.227744
  C      -8.873576      3.121659      4.022031
  C     -10.278455      3.263645      3.925931
  C     -10.938462      4.168894      4.729587
  C     -10.223740      4.959638      5.659943
  C      -8.852082      4.852235      5.764997
  C      -8.142593      3.942287      4.941838
  C      -0.214319      0.948829      4.445827
  C      -1.036215     -0.174365      5.012133
  C      -2.080327     -0.868559      4.514593
  C      -2.844032     -0.726739      3.270607
  N      -3.047184      0.480820      2.732139
  C      -3.849011      0.540998      1.639054
  N      -4.489877     -0.438104      1.034006
  C      -4.283621     -1.688799      1.546281
  C      -4.934498     -2.792701      0.945090
  C      -4.729856     -4.065253      1.435705
  C      -3.865389     -4.280983      2.534168
  C      -3.225967     -3.220273      3.143780
  C      -3.430281     -1.897900      2.676370
  C      -3.544201      0.651345      7.250748
  C      -4.755298      1.222154      7.926971
  C      -6.055519      1.109219      7.575260
  C      -6.624940      0.342544      6.470730
  N      -5.808498     -0.377756      5.692348
  C      -6.356511     -1.080030      4.676014
  N      -7.633746     -1.179437      4.356195
  C      -8.499801     -0.464125      5.134419
  C      -9.884139     -0.528495      4.841401
  C     -10.787010      0.186547      5.597587
  C     -10.341684      0.995072      6.668700
  C      -8.999401      1.075943      6.976552
  C      -8.042745      0.345504      6.225559
  H      -3.746519      6.152100      6.788498
  H      -4.043691      5.029016      8.119919
  H      -4.337516      3.261523      6.003370
  H      -6.259855      5.640917      6.008064
  H      -6.431302      1.351340      2.759711
  H     -10.807881      2.630897      3.213238
  H     -12.022078      4.273742      4.656682
  H     -10.763917      5.661277      6.297020
  H      -8.317431      5.462375      6.493274
  H       0.808706      0.550356      4.304521
  H      -0.583649      1.279519      3.461601
  H      -0.669237     -0.509856      5.988513
  H      -2.424162     -1.697132      5.138272
  H      -4.002778      1.541689      1.216802
  H      -5.588259     -2.600140      0.093735
  H      -5.232799     -4.915582      0.972703
  H      -3.703298     -5.295500      2.900851
  H      -2.554833     -3.404137      3.982308
  H      -3.303826     -0.322314      7.725357
  H      -3.761139      0.414208      6.203418
  H      -4.536598      1.819270      8.819301
  H      -6.770067      1.645720      8.199444
  H      -5.643032     -1.631919      4.054527
  H     -10.197867     -1.151818      4.003437
  H     -11.852576      0.137031      5.367663
  H     -11.066434      1.563391      7.253240
  H      -8.684023      1.709667      7.804409
  N      -2.578465      3.188802      4.463910
  N      -3.567551      3.415194      3.497128
  H      -4.448778      2.823956      3.650441
  H      -3.185740      3.324759      2.544014
  H      -3.935295      4.378284      3.601301
94
Coordinates from ORCA-job orca E -6255.856520755436
  N      -2.319027      4.604629      7.009682
  Mo     -1.789746      2.910485      6.062979
  N      -2.386816      1.536784      7.356886
  C      -1.538067      1.270924      8.514095
  C      -0.828651      2.544526      8.953451
  N      -0.208024      3.199989      7.772825
  C      -0.066837      4.664556      7.933228
  C      -1.437408      5.332796      7.898010
  C       1.082856      2.569368      7.382827
  C       1.152833      2.567292      5.860128
  N      -0.127712      2.076588      5.391565
  H      -1.312116      6.385375      7.576054
  H      -1.877105      5.378524      8.917023
  H       0.547061      5.020768      7.093980
  H       0.467460      4.907195      8.868799
  H       1.983065      1.934173      5.506944
  H       1.351388      3.590830      5.488980
  H       1.071183      1.531833      7.741008
  H       1.929051      3.094685      7.857079
  H      -2.127207      0.880466      9.362452
  H      -0.796032      0.485717      8.257077
  H      -1.567591      3.241764      9.369458
  H      -0.072947      2.336282      9.730657
  C      -3.693632      5.093623      7.058748
  C      -4.661145      4.292468      6.243140
  C      -5.867688      4.661991      5.774617
  C      -6.720155      3.779826      4.964602
  N      -6.146562      2.831790      4.204581
  C      -6.938617      2.091473      3.385547
  N      -8.240095      2.197509      3.230487
  C      -8.867606      3.121963      4.016467
  C     -10.272157      3.262767      3.913421
  C     -10.936470      4.170444      4.710815
  C     -10.226319      4.965162      5.641257
  C      -8.854949      4.859680      5.752215
  C      -8.141454      3.947345      4.935619
  C      -0.207944      0.986898      4.415374
  C      -1.002786     -0.158099      4.977104
  C      -2.046916     -0.860063      4.489892
  C      -2.826798     -0.721546      3.256032
  N      -3.027927      0.483539      2.710464
  C      -3.842815      0.541523      1.627345
  N      -4.498209     -0.437012      1.037499
  C      -4.295459     -1.685178      1.557078
  C      -4.963234     -2.788134      0.972988
  C      -4.764086     -4.058259      1.471612
  C      -3.888569     -4.272940      2.561351
  C      -3.232467     -3.213107      3.154295
  C      -3.430158     -1.892565      2.678266
  C      -3.539889      0.654067      7.222696
  C      -4.747317      1.202470      7.923602
  C      -6.050842      1.082011      7.587572
  C      -6.622309      0.320486      6.481388
  N      -5.806838     -0.405847      5.707324
  C      -6.356245     -1.107392      4.690946
  N      -7.633163     -1.201560      4.368882
  C      -8.497478     -0.479319      5.142444
  C      -9.881491     -0.537376      4.846172
  C     -10.782069      0.186970      5.596085
  C     -10.334912      0.999330      6.663559
  C      -8.993083      1.073670      6.974773
  C      -8.039015      0.332394      6.231102
  H      -3.743161      6.164910      6.777703
  H      -4.038915      5.052937      8.117896
  H      -4.352357      3.270963      6.016138
  H      -6.262038      5.657839      5.992885
  H      -6.419091      1.343525      2.777412
  H     -10.797786      2.626464      3.201148
  H     -12.019800      4.273958      4.633046
  H     -10.769658      5.668450      6.273706
  H      -8.324031      5.473094      6.480380
  H       0.818027      0.609529      4.242689
  H      -0.606052      1.333271      3.448621
  H      -0.620836     -0.494063      5.947625
  H      -2.374459     -1.693049      5.115977
  H      -3.994676      1.539943      1.198934
  H      -5.625907     -2.596815      0.128352
  H      -5.280451     -4.907588      1.021844
  H      -3.731550     -5.285756      2.934687
  H      -2.553591     -3.395238      3.986749
  H      -3.295309     -0.336480      7.658597
  H      -3.761778      0.453545      6.168618
  H      -4.521888      1.793066      8.818494
  H      -6.763378      1.605211      8.225171
  H      -5.644437     -1.664212      4.072333
  H     -10.196816     -1.162837      4.010474
  H     -11.847214      0.142351      5.363473
  H     -11.057694      1.575961      7.242248
  H      -8.675402      1.711425      7.798671
  N      -2.591739      3.182013      4.473364
  N      -3.573400      3.411401      3.500315
  H      -4.473679      2.846153      3.670036
  H      -3.189885      3.283064      2.552527
  H      -3.911973      4.386900      3.579360
94
Coordinates from ORCA-job orca E -6255.858795109813
  N      -2.316898      4.614846      7.003987
  Mo     -1.785415      2.917040      6.066319
  N      -2.385808      1.539943      7.352751
  C      -1.547879      1.265501      8.514999
  C      -0.837549      2.536779      8.959065
  N      -0.215097      3.193486      7.779273
  C      -0.070837      4.657866      7.945408
  C      -1.439954      5.328422      7.910065
  C       1.075874      2.560666      7.391823
  C       1.158315      2.568222      5.870058
  N      -0.123208      2.094108      5.385247
  H      -1.310292      6.385297      7.604489
  H      -1.886968      5.360686      8.926310
  H       0.545745      5.015870      7.108933
  H       0.461680      4.895747      8.883223
  H       1.984423      1.926726      5.522361
  H       1.372374      3.590879      5.505249
  H       1.057419      1.520652      7.742399
  H       1.920989      3.078742      7.875926
  H      -2.144120      0.875534      9.358733
  H      -0.807579      0.477377      8.262067
  H      -1.577449      3.233973      9.373467
  H      -0.082902      2.328889      9.737218
  C      -3.691570      5.105994      7.052788
  C      -4.664392      4.301894      6.245973
  C      -5.867537      4.672059      5.768734
  C      -6.716265      3.782560      4.962908
  N      -6.138677      2.829852      4.211076
  C      -6.926619      2.082585      3.393788
  N      -8.227240      2.186539      3.232713
  C      -8.859231      3.115737      4.009967
  C     -10.263402      3.254528      3.900904
  C     -10.931777      4.165244      4.691676
  C     -10.226129      4.965174      5.620950
  C      -8.854882      4.862367      5.737093
  C      -8.137557      3.947128      4.927260
  C      -0.201190      1.022347      4.388372
  C      -0.968893     -0.143670      4.944300
  C      -2.012776     -0.852448      4.465937
  C      -2.808480     -0.713946      3.242910
  N      -3.003322      0.489658      2.690936
  C      -3.831420      0.549437      1.618245
  N      -4.505255     -0.425703      1.043633
  C      -4.310035     -1.672268      1.569623
  C      -4.998962     -2.770873      1.001984
  C      -4.809601     -4.039773      1.507201
  C      -3.923047     -4.257711      2.587336
  C      -3.246180     -3.202135      3.164147
  C      -3.432863     -1.882169      2.681226
  C      -3.537052      0.657442      7.199961
  C      -4.741329      1.184231      7.922704
  C      -6.047557      1.054652      7.600985
  C      -6.619784      0.297269      6.492985
  N      -5.804467     -0.434305      5.723547
  C      -6.354373     -1.134974      4.706224
  N      -7.630824     -1.224549      4.381245
  C      -8.494222     -0.496246      5.150048
  C      -9.877750     -0.548305      4.849769
  C     -10.776541      0.184831      5.593261
  C     -10.328166      1.000781      6.657678
  C      -8.986965      1.068962      6.972989
  C      -8.035163      0.317447      6.236788
  H      -3.739776      6.175129      6.763701
  H      -4.033771      5.074570      8.113026
  H      -4.364702      3.275955      6.028071
  H      -6.260550      5.671169      5.973778
  H      -6.403048      1.331857      2.792488
  H     -10.785527      2.613758      3.190003
  H     -12.014988      4.266871      4.609658
  H     -10.772667      5.670428      6.248463
  H      -8.327271      5.479851      6.464230
  H       0.827239      0.667398      4.186644
  H      -0.626984      1.382260      3.439170
  H      -0.572284     -0.481302      5.908465
  H      -2.324325     -1.691087      5.092253
  H      -3.978091      1.546368      1.184615
  H      -5.670275     -2.577301      0.164714
  H      -5.342554     -4.885591      1.070307
  H      -3.774386     -5.269772      2.966123
  H      -2.559617     -3.386828      3.989617
  H      -3.288552     -0.346715      7.601215
  H      -3.763741      0.488217      6.141249
  H      -4.510865      1.770447      8.819146
  H      -6.758903      1.564790      8.250501
  H      -5.643480     -1.695809      4.090332
  H     -10.194056     -1.175736      4.015888
  H     -11.841216      0.144922      5.357533
  H     -11.049446      1.585249      7.230390
  H      -8.667467      1.710493      7.793401
  N      -2.602844      3.174822      4.483277
  N      -3.577670      3.405547      3.504655
  H      -4.500334      2.869592      3.692936
  H      -3.195994      3.237176      2.562363
  H      -3.885411      4.392864      3.554573
94
Coordinates from ORCA-job orca E -6255.860988217470
  N      -2.313387      4.625023      7.000625
  Mo     -1.782449      2.923769      6.070357
  N      -2.386784      1.543441      7.347900
  C      -1.558583      1.260348      8.514877
  C      -0.845581      2.528460      8.963840
  N      -0.221526      3.187056      7.785283
  C      -0.073611      4.651110      7.957551
  C      -1.441056      5.324264      7.923234
  C       1.068983      2.551828      7.399153
  C       1.162512      2.570116      5.878341
  N      -0.119819      2.113103      5.377534
  H      -1.308082      6.385157      7.633815
  H      -1.894379      5.342722      8.936927
  H       0.544770      5.010782      7.123161
  H       0.458180      4.883688      8.897076
  H       1.984256      1.920996      5.534553
  H       1.391324      3.592167      5.521052
  H       1.043754      1.509294      7.741714
  H       1.913358      3.062163      7.892683
  H      -2.162078      0.871887      9.354193
  H      -0.821397      0.468374      8.265523
  H      -1.585382      3.225802      9.378184
  H      -0.091703      2.319242      9.742174
  C      -3.688620      5.116765      7.049122
  C      -4.665756      4.309672      6.250120
  C      -5.865260      4.681340      5.764234
  C      -6.709846      3.786023      4.961661
  N      -6.127054      2.829468      4.217789
  C      -6.909146      2.074795      3.401341
  N      -8.208778      2.174869      3.233928
  C      -8.846960      3.108169      4.002120
  C     -10.250479      3.243619      3.885933
  C     -10.924255      4.156961      4.669458
  C     -10.224764      4.962677      5.597961
  C      -8.853658      4.863716      5.720463
  C      -8.131157      3.946200      4.917974
  C      -0.194664      1.059008      4.360863
  C      -0.934105     -0.127969      4.909854
  C      -1.976996     -0.843949      4.439267
  C      -2.788470     -0.705330      3.227582
  N      -2.975094      0.496036      2.666731
  C      -3.817321      0.557567      1.605639
  N      -4.512397     -0.413329      1.049466
  C      -4.326595     -1.657539      1.583969
  C      -5.039887     -2.750518      1.035879
  C      -4.862459     -4.017652      1.549515
  C      -3.963711     -4.239109      2.618703
  C      -3.263019     -3.188922      3.176388
  C      -3.436524     -1.870096      2.684962
  C      -3.536390      0.661478      7.179327
  C      -4.737289      1.167349      7.922408
  C      -6.045649      1.027450      7.613975
  C      -6.617821      0.273887      6.503810
  N      -5.802132     -0.461561      5.738352
  C      -6.351758     -1.161187      4.719682
  N      -7.627521     -1.247378      4.391862
  C      -8.490756     -0.514420      5.156384
  C      -9.873621     -0.561672      4.852223
  C     -10.771216      0.178759      5.589948
  C     -10.322312      0.997806      6.651821
  C      -8.981823      1.060963      6.971221
  C      -8.031835      0.300877      6.241802
  H      -3.736576      6.183824      6.752823
  H      -4.028239      5.092999      8.110136
  H      -4.375223      3.279334      6.041585
  H      -6.256301      5.683628      5.956844
  H      -6.380225      1.322345      2.806881
  H     -10.768066      2.598025      3.176079
  H     -12.007310      4.255791      4.582229
  H     -10.775693      5.669408      6.219926
  H      -8.330164      5.485578      6.446817
  H       0.835768      0.728283      4.131448
  H      -0.647734      1.430853      3.429758
  H      -0.522628     -0.467828      5.867052
  H      -2.272286     -1.688898      5.064569
  H      -3.957078      1.552374      1.164905
  H      -5.720473     -2.554103      0.206846
  H      -5.414335     -4.859113      1.128044
  H      -3.824856     -5.249946      3.004387
  H      -2.567952     -3.377673      3.993673
  H      -3.284282     -0.354076      7.548377
  H      -3.768596      0.520635      6.117502
  H      -4.502806      1.749812      8.820161
  H      -6.756374      1.524150      8.274535
  H      -5.641174     -1.724827      4.106169
  H     -10.190307     -1.190760      4.019735
  H     -11.835359      0.142720      5.351261
  H     -11.042607      1.588809      7.219032
  H      -8.661066      1.705723      7.788718
  N      -2.614314      3.171241      4.493736
  N      -3.583060      3.402276      3.511069
  H      -4.529406      2.896807      3.719494
  H      -3.206618      3.193766      2.574647
  H      -3.859067      4.399711      3.530097
94
Coordinates from ORCA-job orca E -6255.863114145794
  N      -2.309666      4.633613      6.995837
  Mo     -1.779093      2.928316      6.073907
  N      -2.387730      1.545553      7.342356
  C      -1.568527      1.255744      8.514302
  C      -0.853649      2.521287      8.968099
  N      -0.227754      3.182043      7.791228
  C      -0.077230      4.645932      7.968226
  C      -1.443273      5.320596      7.933700
  C       1.062859      2.545054      7.407342
  C       1.167972      2.573274      5.887545
  N      -0.114005      2.132103      5.370219
  H      -1.308300      6.385018      7.658990
  H      -1.902874      5.325939      8.944658
  H       0.542720      5.006687      7.135474
  H       0.453539      4.874479      8.909286
  H       1.986145      1.917511      5.547923
  H       1.410434      3.594833      5.538020
  H       1.031464      1.500334      7.742712
  H       1.905827      3.048544      7.910244
  H      -2.179482      0.869490      9.349268
  H      -0.834491      0.459907      8.268781
  H      -1.593635      3.218330      9.382666
  H      -0.100746      2.310603      9.746796
  C      -3.686379      5.123033      7.043086
  C      -4.666044      4.311371      6.251711
  C      -5.862074      4.684323      5.757000
  C      -6.704089      3.785204      4.957787
  N      -6.117777      2.824758      4.220404
  C      -6.894766      2.063734      3.404570
  N      -8.193462      2.160627      3.232272
  C      -8.836496      3.098468      3.992204
  C     -10.239091      3.232000      3.869443
  C     -10.916973      4.149026      4.645731
  C     -10.222484      4.959948      5.572927
  C      -8.851572      4.863170      5.701407
  C      -8.125227      3.942375      4.906234
  C      -0.184338      1.094168      4.335833
  C      -0.895425     -0.112903      4.877557
  C      -1.937646     -0.834987      4.413707
  C      -2.765695     -0.693327      3.214673
  N      -2.942395      0.506402      2.645862
  C      -3.799966      0.572824      1.597926
  N      -4.519362     -0.391273      1.061066
  C      -4.344521     -1.633895      1.602708
  C      -5.085666     -2.718357      1.075007
  C      -4.921999     -3.984486      1.595551
  C      -4.009103     -4.212832      2.651115
  C      -3.281168     -3.170838      3.188908
  C      -3.439936     -1.852418      2.691007
  C      -3.535595      0.663898      7.160406
  C      -4.732782      1.149159      7.923089
  C      -6.042831      0.998631      7.627142
  C      -6.615238      0.249789      6.514160
  N      -5.799599     -0.488172      5.751118
  C      -6.349214     -1.185701      4.730585
  N      -7.624464     -1.268372      4.400353
  C      -8.487344     -0.531909      5.162023
  C      -9.869587     -0.574035      4.854618
  C     -10.765676      0.172519      5.588158
  C     -10.315800      0.992998      6.648518
  C      -8.975852      1.050762      6.971510
  C      -8.028056      0.283417      6.247178
  H      -3.735971      6.187799      6.739391
  H      -4.023911      5.105993      8.104646
  H      -4.383488      3.276593      6.054108
  H      -6.250200      5.689989      5.937611
  H      -6.361119      1.310384      2.815456
  H     -10.753286      2.582218      3.160920
  H     -11.999778      4.246287      4.553512
  H     -10.776842      5.668959      6.189246
  H      -8.330881      5.488851      6.426527
  H       0.847541      0.788629      4.080622
  H      -0.664006      1.475385      3.422726
  H      -0.469009     -0.456221      5.827057
  H      -2.216883     -1.687356      5.035917
  H      -3.931171      1.566146      1.151085
  H      -5.776679     -2.516082      0.256098
  H      -5.495466     -4.819444      1.190323
  H      -3.881156     -5.222939      3.042496
  H      -2.576428     -3.367634      3.995904
  H      -3.279517     -0.361159      7.498996
  H      -3.774433      0.549990      6.096557
  H      -4.494752      1.727641      8.822404
  H      -6.752987      1.481569      8.298487
  H      -5.638940     -1.751026      4.118425
  H     -10.186994     -1.203576      4.022714
  H     -11.829405      0.140667      5.346978
  H     -11.034915      1.589538      7.211463
  H      -8.653515      1.697392      7.787014
  N      -2.624587      3.163404      4.503581
  N      -3.587477      3.388286      3.516171
  H      -4.557099      2.911673      3.746721
  H      -3.217681      3.137058      2.587373
  H      -3.833963      4.393188      3.499359
94
Coordinates from ORCA-job orca E -6255.865188162112
  N      -2.305610      4.642178      6.994985
  Mo     -1.776992      2.933667      6.078708
  N      -2.389486      1.547738      7.336849
  C      -1.577417      1.250749      8.512682
  C      -0.859917      2.512782      8.972021
  N      -0.232746      3.177044      7.797281
  C      -0.079361      4.640494      7.980046
  C      -1.444188      5.316601      7.947005
  C       1.057389      2.538385      7.413379
  C       1.172407      2.578640      5.894633
  N      -0.109251      2.153977      5.361258
  H      -1.307788      6.384447      7.687115
  H      -1.908843      5.308450      8.955616
  H       0.541216      5.002880      7.148460
  H       0.451429      4.864348      8.922198
  H       1.986967      1.917396      5.556958
  H       1.427640      3.600377      5.554785
  H       1.019979      1.491149      7.740320
  H       1.899655      3.034168      7.925100
  H      -2.195016      0.866251      9.343591
  H      -0.847067      0.451224      8.269043
  H      -1.599156      3.209242      9.388941
  H      -0.107479      2.298610      9.750099
  C      -3.684098      5.128345      7.043064
  C      -4.666020      4.312430      6.259113
  C      -5.858482      4.687481      5.756348
  C      -6.697170      3.786085      4.958646
  N      -6.105299      2.821597      4.229176
  C      -6.874628      2.053554      3.412199
  N      -8.172311      2.146023      3.233192
  C      -8.822135      3.088388      3.983391
  C     -10.223735      3.218355      3.851564
  C     -10.908137      4.139210      4.618350
  C     -10.221089      4.957037      5.544581
  C      -8.850512      4.863735      5.681689
  C      -8.118010      3.939579      4.896211
  C      -0.175536      1.133271      4.308215
  C      -0.858169     -0.094097      4.840629
  C      -1.899164     -0.822781      4.382458
  C      -2.744264     -0.680027      3.196090
  N      -2.911824      0.515973      2.615411
  C      -3.785284      0.584271      1.581122
  N      -4.529436     -0.373899      1.067776
  C      -4.365012     -1.612982      1.620629
  C      -5.134211     -2.689903      1.118111
  C      -4.983409     -3.953165      1.649410
  C      -4.054953     -4.185556      2.690334
  C      -3.299539     -3.150692      3.203684
  C      -3.444700     -1.834455      2.695497
  C      -3.536030      0.666468      7.143600
  C      -4.729497      1.130735      7.925116
  C      -6.040581      0.969347      7.640044
  C      -6.612558      0.225836      6.523226
  N      -5.796632     -0.514005      5.762425
  C      -6.345564     -1.209105      4.739495
  N      -7.620213     -1.288227      4.406108
  C      -8.483071     -0.548346      5.164698
  C      -9.864413     -0.584564      4.852855
  C     -10.759242      0.168326      5.581664
  C     -10.308978      0.989577      6.641275
  C      -8.969872      1.041060      6.969199
  C      -8.023966      0.266376      6.250394
  H      -3.736154      6.191183      6.733532
  H      -4.018610      5.116073      8.105474
  H      -4.390897      3.273722      6.072429
  H      -6.242915      5.696586      5.925929
  H      -6.334350      1.299498      2.829725
  H     -10.732763      2.563303      3.144110
  H     -11.990592      4.233687      4.518919
  H     -10.780652      5.668481      6.153411
  H      -8.334333      5.494347      6.405863
  H       0.857028      0.853554      4.028215
  H      -0.680969      1.523111      3.413619
  H      -0.416605     -0.442156      5.781488
  H      -2.161939     -1.682682      5.001085
  H      -3.907727      1.574370      1.124292
  H      -5.836472     -2.483745      0.309798
  H      -5.578674     -4.782328      1.264204
  H      -3.936867     -5.193463      3.090497
  H      -2.584215     -3.354091      3.999618
  H      -3.275265     -0.366517      7.452753
  H      -3.782501      0.579064      6.078798
  H      -4.488671      1.704659      8.826559
  H      -6.750682      1.438198      8.321437
  H      -5.635116     -1.776101      4.129231
  H     -10.182130     -1.214013      4.020943
  H     -11.822331      0.141343      5.336917
  H     -11.027112      1.591813      7.199482
  H      -8.646448      1.688993      7.783342
  N      -2.638024      3.157295      4.516532
  N      -3.595894      3.371527      3.524489
  H      -4.588310      2.922662      3.777067
  H      -3.233828      3.074922      2.605856
  H      -3.814783      4.381140      3.468345
94
Coordinates from ORCA-job orca E -6255.867224250552
  N      -2.304160      4.646515      6.992897
  Mo     -1.774771      2.936081      6.081554
  N      -2.391218      1.545865      7.328706
  C      -1.586123      1.243370      8.508516
  C      -0.867920      2.502559      8.974176
  N      -0.238817      3.171470      7.803007
  C      -0.084792      4.634289      7.991735
  C      -1.449379      5.309806      7.958887
  C       1.051746      2.533015      7.420040
  C       1.177894      2.586232      5.902623
  N      -0.101661      2.176350      5.352331
  H      -1.312879      6.380858      7.713388
  H      -1.919527      5.287942      8.964622
  H       0.536673      4.999260      7.161962
  H       0.444659      4.854300      8.935483
  H       1.990248      1.921395      5.566773
  H       1.444206      3.608640      5.573692
  H       1.009330      1.483162      7.737991
  H       1.892174      3.021813      7.941364
  H      -2.210470      0.860154      9.334930
  H      -0.858596      0.441021      8.267069
  H      -1.607278      3.197530      9.393302
  H      -0.116526      2.284878      9.752151
  C      -3.685260      5.126624      7.041069
  C      -4.667093      4.305865      6.262724
  C      -5.856522      4.682720      5.751990
  C      -6.695824      3.783305      4.954968
  N      -6.104660      2.814250      4.228246
  C      -6.871357      2.045905      3.408912
  N      -8.167806      2.139704      3.226639
  C      -8.818447      3.086511      3.972063
  C     -10.218596      3.219277      3.834349
  C     -10.904160      4.144769      4.595370
  C     -10.219175      4.963950      5.521232
  C      -8.849126      4.867734      5.663988
  C      -8.115869      3.939264      4.884556
  C      -0.161567      1.172614      4.281801
  C      -0.815251     -0.074228      4.804652
  C      -1.854587     -0.809693      4.352148
  C      -2.718494     -0.666005      3.180426
  N      -2.881597      0.526026      2.588956
  C      -3.771893      0.594489      1.569577
  N      -4.537998     -0.358920      1.080457
  C      -4.378957     -1.594312      1.643038
  C      -5.172561     -2.665090      1.166272
  C      -5.028951     -3.925273      1.706798
  C      -4.082634     -4.159931      2.730717
  C      -3.303294     -3.130595      3.219156
  C      -3.440977     -1.816991      2.702476
  C      -3.535978      0.664714      7.124820
  C      -4.724811      1.109499      7.924976
  C      -6.036926      0.939319      7.650744
  C      -6.610775      0.204039      6.529617
  N      -5.796505     -0.535504      5.766983
  C      -6.347181     -1.225367      4.741432
  N      -7.621793     -1.299466      4.407201
  C      -8.482742     -0.558023      5.166582
  C      -9.863716     -0.587329      4.853297
  C     -10.755616      0.169357      5.581902
  C     -10.302644      0.987647      6.642478
  C      -8.963698      1.031771      6.972409
  C      -8.021323      0.252341      6.254406
  H      -3.741409      6.187819      6.727361
  H      -4.017155      5.116603      8.104055
  H      -4.396869      3.263852      6.087391
  H      -6.236197      5.695081      5.912955
  H      -6.328808      1.292005      2.828325
  H     -10.726715      2.563333      3.127142
  H     -11.985924      4.241355      4.491038
  H     -10.779554      5.678613      6.125452
  H      -8.333281      5.499035      6.387773
  H       0.871325      0.919552      3.979449
  H      -0.691212      1.568468      3.404615
  H      -0.357475     -0.428009      5.735452
  H      -2.098895     -1.678369      4.965533
  H      -3.888962      1.580849      1.103292
  H      -5.887714     -2.456126      0.370172
  H      -5.643189     -4.749749      1.342086
  H      -3.969618     -5.165319      3.138505
  H      -2.575763     -3.339472      4.002405
  H      -3.270249     -0.374732      7.405947
  H      -3.790575      0.603400      6.059837
  H      -4.480204      1.677192      8.829219
  H      -6.745749      1.393977      8.343007
  H      -5.637949     -1.791968      4.129853
  H     -10.183603     -1.213915      4.020102
  H     -11.818488      0.148027      5.335854
  H     -11.018461      1.593553      7.199616
  H      -8.637406      1.678028      7.786758
  N      -2.650694      3.146046      4.527578
  N      -3.603071      3.343488      3.530311
  H      -4.616855      2.920002      3.807327
  H      -3.248672      2.998110      2.625748
  H      -3.797245      4.354284      3.431234
94
Coordinates from ORCA-job orca E -6255.869238287592
  N      -2.299277      4.654099      6.995682
  Mo     -1.773780      2.942124      6.086789
  N      -2.395530      1.548024      7.322251
  C      -1.596517      1.237987      8.505165
  C      -0.874590      2.492057      8.977287
  N      -0.243183      3.165232      7.809510
  C      -0.085132      4.626881      8.005331
  C      -1.448418      5.304202      7.974761
  C       1.045686      2.524179      7.424133
  C       1.180995      2.593096      5.908071
  N      -0.098028      2.201994      5.341909
  H      -1.310317      6.378166      7.743837
  H      -1.923108      5.269210      8.977935
  H       0.536876      4.994037      7.176902
  H       0.444687      4.841459      8.950129
  H       1.989444      1.924013      5.571069
  H       1.459954      3.616296      5.592100
  H       0.996070      1.471265      7.731110
  H       1.886534      3.002826      7.954241
  H      -2.227168      0.856469      9.327579
  H      -0.873326      0.431820      8.264454
  H      -1.611656      3.187002      9.400447
  H      -0.124039      2.267778      9.754214
  C      -3.682228      5.130908      7.047184
  C      -4.665702      4.306860      6.275433
  C      -5.851340      4.687232      5.757525
  C      -6.688683      3.787684      4.961698
  N      -6.093015      2.811465      4.245297
  C      -6.852067      2.036172      3.424955
  N      -8.147580      2.126420      3.235939
  C      -8.803755      3.079764      3.970051
  C     -10.202993      3.208845      3.823426
  C     -10.895090      4.140262      4.572320
  C     -10.217003      4.968728      5.494676
  C      -8.847289      4.875809      5.646133
  C      -8.108074      3.941817      4.879183
  C      -0.154713      1.217941      4.251568
  C      -0.781255     -0.048366      4.761287
  C      -1.818570     -0.791219      4.313873
  C      -2.701581     -0.650669      3.156337
  N      -2.862919      0.534845      2.550211
  C      -3.768835      0.598082      1.544036
  N      -4.553907     -0.353358      1.081814
  C      -4.398000     -1.582501      1.658816
  C      -5.211992     -2.650289      1.210466
  C      -5.072406     -3.905254      1.764077
  C      -4.109095     -4.137201      2.772571
  C      -3.309769     -3.110253      3.233743
  C      -3.443130     -1.801062      2.704285
  C      -3.539619      0.667205      7.109050
  C      -4.725024      1.093063      7.925044
  C      -6.037394      0.913063      7.659471
  C      -6.611028      0.183043      6.534574
  N      -5.796766     -0.558536      5.774211
  C      -6.346942     -1.246593      4.746878
  N      -7.621155     -1.316861      4.409455
  C      -8.481576     -0.571002      5.165350
  C      -9.861568     -0.593439      4.847153
  C     -10.751787      0.170409      5.570532
  C     -10.298209      0.989281      6.630545
  C      -8.960295      1.026108      6.965905
  C      -8.020015      0.238704      6.253713
  H      -3.741101      6.190915      6.730604
  H      -4.009512      5.122617      8.111503
  H      -4.401643      3.261735      6.111674
  H      -6.225385      5.703363      5.908705
  H      -6.303157      1.280451      2.852229
  H     -10.706348      2.545962      3.119174
  H     -11.976441      4.233776      4.460522
  H     -10.782080      5.687659      6.089519
  H      -8.335761      5.513730      6.367350
  H       0.877401      0.990163      3.927632
  H      -0.706287      1.621663      3.392270
  H      -0.307311     -0.409230      5.681176
  H      -2.043572     -1.668043      4.922539
  H      -3.881855      1.578289      1.063701
  H      -5.939354     -2.442537      0.425103
  H      -5.702536     -4.727350      1.421647
  H      -3.998486     -5.138506      3.191060
  H      -2.570553     -3.320572      4.005533
  H      -3.268625     -0.377084      7.365046
  H      -3.801485      0.629622      6.044579
  H      -4.478181      1.656198      8.831537
  H      -6.746178      1.354932      8.360140
  H      -5.637490     -1.815667      4.137880
  H     -10.182020     -1.219808      4.013924
  H     -11.813868      0.154688      5.320344
  H     -11.012669      1.601516      7.182625
  H      -8.632825      1.673357      7.779114
  N      -2.667627      3.140168      4.543571
  N      -3.614825      3.318212      3.540361
  H      -4.652658      2.920902      3.838070
  H      -3.266491      2.920631      2.654576
  H      -3.785073      4.327407      3.394623
94
Coordinates from ORCA-job orca E -6255.871267041513
  N      -2.295834      4.659688      6.994043
  Mo     -1.773557      2.945226      6.090670
  N      -2.401352      1.548647      7.317293
  C      -1.608379      1.234458      8.503567
  C      -0.883613      2.484673      8.980118
  N      -0.249192      3.159876      7.815356
  C      -0.087518      4.620505      8.015045
  C      -1.449427      5.299266      7.984263
  C       1.037808      2.515468      7.429756
  C       1.183300      2.597081      5.915343
  N      -0.094311      2.223908      5.333834
  H      -1.309662      6.375264      7.764884
  H      -1.929037      5.254037      8.984499
  H       0.535656      4.988232      7.187738
  H       0.441703      4.832071      8.960841
  H       1.987969      1.923257      5.578634
  H       1.475012      3.620136      5.610701
  H       0.980525      1.460172      7.727474
  H       1.878750      2.984613      7.968171
  H      -2.245232      0.855960      9.322566
  H      -0.889005      0.424439      8.265449
  H      -1.618537      3.180316      9.405704
  H      -0.134313      2.255157      9.756711
  C      -3.680794      5.132966      7.047769
  C      -4.664837      4.304680      6.282857
  C      -5.846890      4.687784      5.757140
  C      -6.685464      3.789814      4.964088
  N      -6.090383      2.805181      4.255017
  C      -6.845638      2.027571      3.433405
  N      -8.140088      2.118534      3.240216
  C      -8.797215      3.078795      3.966486
  C     -10.195280      3.208749      3.813793
  C     -10.889798      4.147080      4.552904
  C     -10.214233      4.981491      5.471194
  C      -8.844908      4.887429      5.628630
  C      -8.103905      3.946667      4.872036
  C      -0.146214      1.256480      4.227579
  C      -0.749426     -0.026307      4.724331
  C      -1.784481     -0.775047      4.279783
  C      -2.683470     -0.636112      3.135059
  N      -2.845474      0.544698      2.518769
  C      -3.762159      0.603521      1.521742
  N      -4.559302     -0.346877      1.078785
  C      -4.404001     -1.571510      1.665603
  C      -5.230372     -2.637667      1.236747
  C      -5.091182     -3.889228      1.798085
  C      -4.115710     -4.118742      2.795162
  C      -3.304507     -3.092667      3.238072
  C      -3.437097     -1.786523      2.700897
  C      -3.544682      0.667488      7.097386
  C      -4.725479      1.080067      7.927661
  C      -6.038447      0.892649      7.671891
  C      -6.614341      0.167263      6.545150
  N      -5.801448     -0.575264      5.784663
  C      -6.353049     -1.261202      4.756625
  N      -7.627405     -1.328028      4.418687
  C      -8.485962     -0.578911      5.173626
  C      -9.865594     -0.595400      4.853750
  C     -10.753035      0.173862      5.574888
  C     -10.297096      0.992391      6.634205
  C      -8.959539      1.022823      6.971753
  C      -8.022366      0.229329      6.262223
  H      -3.742488      6.191525      6.727746
  H      -4.003041      5.126836      8.113410
  H      -4.405461      3.256629      6.132975
  H      -6.214354      5.707853      5.898524
  H      -6.293260      1.271006      2.864798
  H     -10.697190      2.541552      3.112564
  H     -11.970553      4.240870      4.435800
  H     -10.780466      5.705670      6.058558
  H      -8.334638      5.529538      6.347097
  H       0.885101      1.051270      3.886769
  H      -0.715093      1.665815      3.382714
  H      -0.261674     -0.394726      5.633957
  H      -1.991297     -1.660590      4.881721
  H      -3.873657      1.579251      1.031914
  H      -5.966455     -2.430791      0.459315
  H      -5.730937     -4.710022      1.470737
  H      -4.004674     -5.117129      3.220427
  H      -2.557399     -3.303948      4.001863
  H      -3.268759     -0.379751      7.334017
  H      -3.813575      0.648519      6.034034
  H      -4.474555      1.640032      8.834928
  H      -6.745584      1.324522      8.380517
  H      -5.644444     -1.831409      4.147986
  H     -10.188058     -1.220887      4.020628
  H     -11.814793      0.162989      5.323039
  H     -11.009349      1.609477      7.183741
  H      -8.629536      1.670144      7.783957
  N      -2.685076      3.126197      4.558887
  N      -3.625641      3.277323      3.548658
  H      -4.688554      2.907025      3.870430
  H      -3.282132      2.820896      2.688856
  H      -3.773079      4.280521      3.350139
94
Coordinates from ORCA-job orca E -6255.873407619623
  N      -2.291314      4.664865      6.992092
  Mo     -1.772730      2.949004      6.094095
  N      -2.408927      1.549643      7.311312
  C      -1.621833      1.231691      8.500839
  C      -0.893797      2.477472      8.982423
  N      -0.255326      3.154882      7.821767
  C      -0.089307      4.614048      8.025452
  C      -1.449558      5.294277      7.993362
  C       1.029165      2.506299      7.435304
  C       1.185721      2.601239      5.922843
  N      -0.090331      2.247908      5.325622
  H      -1.308089      6.372003      7.784951
  H      -1.934960      5.239359      8.989988
  H       0.535691      4.982262      7.199732
  H       0.438728      4.822888      8.972496
  H       1.986187      1.922527      5.585833
  H       1.491097      3.623835      5.630524
  H       0.963183      1.448580      7.722870
  H       1.870679      2.964676      7.982056
  H      -2.264843      0.856230      9.316350
  H      -0.906214      0.417856      8.265420
  H      -1.625843      3.174220      9.410903
  H      -0.146302      2.241212      9.758778
  C      -3.678510      5.135500      7.049241
  C      -4.662746      4.303091      6.291361
  C      -5.841483      4.689255      5.758050
  C      -6.683142      3.794476      4.968512
  N      -6.091517      2.799546      4.265640
  C      -6.844677      2.021610      3.442789
  N      -8.138094      2.114746      3.247221
  C      -8.793667      3.082639      3.967155
  C     -10.190506      3.215114      3.810156
  C     -10.885943      4.161243      4.539860
  C     -10.210752      5.000928      5.452835
  C      -8.841632      4.904154      5.614594
  C      -8.100554      3.955851      4.868080
  C      -0.137957      1.298355      4.203076
  C      -0.719459      0.000089      4.685426
  C      -1.751995     -0.754548      4.243666
  C      -2.667536     -0.619876      3.112258
  N      -2.835297      0.555202      2.485180
  C      -3.762709      0.605292      1.496583
  N      -4.567571     -0.347311      1.073663
  C      -4.408221     -1.566224      1.671471
  C      -5.242075     -2.634276      1.262939
  C      -5.097739     -3.881486      1.832564
  C      -4.109399     -4.104126      2.818148
  C      -3.291095     -3.075188      3.242117
  C      -3.428785     -1.773153      2.696590
  C      -3.551223      0.666777      7.085833
  C      -4.728078      1.067907      7.928305
  C      -6.041309      0.873322      7.681548
  C      -6.619323      0.153198      6.552511
  N      -5.807508     -0.589157      5.791061
  C      -6.360234     -1.271749      4.761379
  N      -7.634716     -1.334780      4.422725
  C      -8.491489     -0.583611      5.177717
  C      -9.870788     -0.594321      4.856161
  C     -10.755752      0.178559      5.576416
  C     -10.297857      0.995108      6.636532
  C      -8.960769      1.019283      6.976192
  C      -8.026251      0.221468      6.267917
  H      -3.742838      6.192887      6.726991
  H      -3.993759      5.130706      8.116690
  H      -4.406211      3.253160      6.156333
  H      -6.201183      5.713379      5.890485
  H      -6.289994      1.264556      2.876910
  H     -10.692502      2.544075      3.112664
  H     -11.966079      4.256264      4.418591
  H     -10.776317      5.731198      6.033262
  H      -8.331355      5.550164      6.329605
  H       0.892190      1.114566      3.846849
  H      -0.721367      1.713801      3.371345
  H      -0.218159     -0.376807      5.584242
  H      -1.938978     -1.648734      4.838785
  H      -3.876528      1.575681      0.996848
  H      -5.987457     -2.431765      0.493264
  H      -5.743320     -4.703658      1.520531
  H      -3.993194     -5.098778      3.250613
  H      -2.535010     -3.283272      3.997780
  H      -3.269335     -0.381886      7.307003
  H      -3.826088      0.662949      6.023839
  H      -4.473393      1.625694      8.835766
  H      -6.746901      1.295782      8.397470
  H      -5.652265     -1.842261      4.152337
  H     -10.195042     -1.217655      4.022153
  H     -11.817116      0.172347      5.322824
  H     -11.008101      1.615681      7.184676
  H      -8.628576      1.665270      7.788629
  N      -2.704145      3.108746      4.576624
  N      -3.635632      3.222717      3.558416
  H      -4.728651      2.876019      3.905823
  H      -3.290949      2.701445      2.734770
  H      -3.764650      4.214333      3.301417
94
Coordinates from ORCA-job orca E -6255.875147949822
  N      -2.274830      4.685577      7.002754
  Mo     -1.777700      2.959294      6.120773
  N      -2.415997      1.568104      7.346690
  C      -1.624931      1.251656      8.534715
  C      -0.882124      2.494211      9.004088
  N      -0.245505      3.159117      7.834102
  C      -0.066641      4.619643      8.027403
  C      -1.422732      5.312508      7.998726
  C       1.029093      2.494321      7.442330
  C       1.178396      2.588752      5.929602
  N      -0.106184      2.258105      5.333832
  H      -1.273681      6.388059      7.784959
  H      -1.904247      5.266175      8.997593
  H       0.556478      4.976901      7.195393
  H       0.469434      4.830230      8.969512
  H       1.966480      1.898537      5.587384
  H       1.498379      3.606755      5.637258
  H       0.951711      1.437628      7.730481
  H       1.879066      2.941820      7.984995
  H      -2.266776      0.886809      9.356032
  H      -0.917679      0.429844      8.301990
  H      -1.604470      3.200272      9.434042
  H      -0.130664      2.256395      9.776000
  C      -3.662036      5.164717      7.059944
  C      -4.650653      4.322956      6.316768
  C      -5.822293      4.701609      5.764103
  C      -6.643008      3.781628      4.982443
  N      -6.035910      2.758050      4.326331
  C      -6.768223      1.953629      3.509407
  N      -8.055945      2.038776      3.281687
  C      -8.729472      3.028699      3.956329
  C     -10.122322      3.150934      3.766584
  C     -10.836098      4.118695      4.450004
  C     -10.182428      4.990591      5.347472
  C      -8.816180      4.903923      5.540583
  C      -8.057476      3.933673      4.842241
  C      -0.164192      1.322597      4.196489
  C      -0.758586      0.019745      4.650285
  C      -1.796333     -0.724843      4.196586
  C      -2.711151     -0.584537      3.064921
  N      -2.872667      0.591590      2.435001
  C      -3.794399      0.646428      1.440859
  N      -4.600540     -0.303017      1.014489
  C      -4.452401     -1.521605      1.616185
  C      -5.293184     -2.582955      1.204575
  C      -5.163310     -3.830794      1.776274
  C      -4.183095     -4.060600      2.767639
  C      -3.358053     -3.038649      3.195294
  C      -3.479883     -1.734431      2.647541
  C      -3.557656      0.684168      7.124963
  C      -4.733834      1.083207      7.967698
  C      -6.045692      0.876825      7.722436
  C      -6.614200      0.136473      6.600495
  N      -5.794582     -0.617836      5.858337
  C      -6.338327     -1.322296      4.838069
  N      -7.610004     -1.394118      4.491205
  C      -8.473815     -0.629688      5.224452
  C      -9.850401     -0.647620      4.891296
  C     -10.741955      0.138500      5.588941
  C     -10.293816      0.975481      6.637471
  C      -8.959735      1.006985      6.988514
  C      -8.018804      0.196654      6.303319
  H      -3.722283      6.217621      6.723134
  H      -3.971529      5.175354      8.128634
  H      -4.403953      3.268643      6.205102
  H      -6.183452      5.728846      5.864637
  H      -6.196856      1.182218      2.979474
  H     -10.607620      2.455088      3.081617
  H     -11.913764      4.205435      4.303353
  H     -10.761394      5.737968      5.891736
  H      -8.322833      5.575153      6.244256
  H       0.863204      1.136081      3.833748
  H      -0.744985      1.759834      3.375282
  H      -0.262659     -0.375931      5.543559
  H      -1.983541     -1.624339      4.783205
  H      -3.902529      1.618639      0.944031
  H      -6.032699     -2.375056      0.430729
  H      -5.814464     -4.647473      1.461458
  H      -4.078423     -5.055699      3.202050
  H      -2.609901     -3.254380      3.956638
  H      -3.272074     -0.363052      7.347742
  H      -3.833853      0.678829      6.064043
  H      -4.481657      1.649972      8.870258
  H      -6.755959      1.302704      8.431619
  H      -5.625430     -1.903918      4.245746
  H     -10.167198     -1.286846      4.066471
  H     -11.801081      0.126806      5.326269
  H     -11.009298      1.605934      7.167254
  H      -8.634276      1.668526      7.791151
  N      -2.735301      3.104120      4.623834
  N      -3.662891      3.197592      3.604899
  H      -4.801248      2.914655      3.989390
  H      -3.333189      2.610968      2.814994
  H      -3.759265      4.177935      3.297826
94
Coordinates from ORCA-job orca E -6255.877104059390
  N      -2.263658      4.696322      7.005633
  Mo     -1.778617      2.966515      6.133513
  N      -2.426616      1.576016      7.354849
  C      -1.637936      1.257103      8.544448
  C      -0.885221      2.493386      9.013324
  N      -0.245511      3.155894      7.843759
  C      -0.058014      4.615384      8.037152
  C      -1.411250      5.314299      8.008543
  C       1.022542      2.481529      7.447625
  C       1.177021      2.587762      5.936602
  N      -0.109605      2.283047      5.330210
  H      -1.258101      6.390277      7.801302
  H      -1.896560      5.263563      9.004967
  H       0.565895      4.969295      7.204255
  H       0.480149      4.824285      8.978413
  H       1.956513      1.890049      5.590149
  H       1.513122      3.603442      5.654939
  H       0.933696      1.423314      7.726940
  H       1.876818      2.915300      7.994670
  H      -2.283769      0.898880      9.365496
  H      -0.937336      0.429055      8.314569
  H      -1.600220      3.204385      9.447274
  H      -0.133868      2.247637      9.782874
  C      -3.652958      5.177238      7.066222
  C      -4.642040      4.328833      6.333013
  C      -5.807534      4.706627      5.765503
  C      -6.621480      3.778935      4.989838
  N      -6.011506      2.734910      4.358877
  C      -6.733240      1.919159      3.544065
  N      -8.017464      2.001717      3.301483
  C      -8.696655      3.006693      3.951381
  C     -10.086438      3.126238      3.744507
  C     -10.808325      4.109194      4.399141
  C     -10.163625      4.999104      5.284125
  C      -8.799015      4.914871      5.494022
  C      -8.033332      3.929732      4.825774
  C      -0.168999      1.368224      4.174396
  C      -0.751882      0.051866      4.603248
  C      -1.789914     -0.693315      4.147402
  C      -2.720571     -0.554498      3.028933
  N      -2.892103      0.618687      2.393539
  C      -3.822936      0.667081      1.406051
  N      -4.631247     -0.285686      0.993090
  C      -4.476469     -1.500657      1.600824
  C      -5.320935     -2.563869      1.202629
  C      -5.184791     -3.809563      1.777482
  C      -4.194660     -4.034816      2.759388
  C      -3.366068     -3.010343      3.174932
  C      -3.493642     -1.707630      2.623792
  C      -3.567906      0.690093      7.132341
  C      -4.740449      1.082494      7.983365
  C      -6.051979      0.867001      7.746069
  C      -6.619653      0.121870      6.626278
  N      -5.798796     -0.638038      5.890984
  C      -6.341108     -1.348590      4.873905
  N      -7.611965     -1.420016      4.524016
  C      -8.475916     -0.647743      5.248648
  C      -9.851338     -0.663250      4.910243
  C     -10.742464      0.131721      5.598220
  C     -10.295432      0.975299      6.642164
  C      -8.962859      1.003995      6.998762
  C      -8.022462      0.184514      6.323698
  H      -3.713633      6.227864      6.723737
  H      -3.953885      5.193370      8.136838
  H      -4.399405      3.272736      6.242055
  H      -6.163033      5.737608      5.846435
  H      -6.152674      1.142741      3.031057
  H     -10.564921      2.416649      3.068863
  H     -11.884149      4.192902      4.238368
  H     -10.746977      5.758601      5.806463
  H      -8.312856      5.600282      6.189053
  H       0.856175      1.197483      3.797625
  H      -0.758560      1.819402      3.367507
  H      -0.245563     -0.360020      5.483213
  H      -1.958125     -1.603052      4.723391
  H      -3.937689      1.637258      0.907313
  H      -6.068130     -2.358826      0.435444
  H      -5.838999     -4.627443      1.472313
  H      -4.084215     -5.027830      3.197026
  H      -2.611334     -3.224211      3.930156
  H      -3.276126     -0.356600      7.347778
  H      -3.848903      0.692189      6.073035
  H      -4.485734      1.652556      8.883047
  H      -6.762190      1.289031      8.457672
  H      -5.627826     -1.935734      4.287683
  H     -10.167542     -1.307121      4.088833
  H     -11.800459      0.122133      5.330982
  H     -11.010533      1.613052      7.163600
  H      -8.637436      1.670551      7.797330
  N      -2.762067      3.089447      4.658498
  N      -3.682339      3.142028      3.637529
  H      -4.863444      2.888193      4.054460
  H      -3.349554      2.492638      2.894500
  H      -3.767379      4.103784      3.276358
94
Coordinates from ORCA-job orca E -6255.878984171312
  N      -2.261488      4.696158      7.000499
  Mo     -1.773674      2.967307      6.133532
  N      -2.430692      1.575184      7.348645
  C      -1.649256      1.253716      8.542331
  C      -0.893954      2.485475      9.014250
  N      -0.249512      3.149538      7.847820
  C      -0.061063      4.607855      8.046213
  C      -1.415206      5.305449      8.015375
  C       1.017945      2.473951      7.452401
  C       1.182987      2.592949      5.943561
  N      -0.101014      2.304489      5.323610
  H      -1.261877      6.383339      7.819130
  H      -1.907299      5.244739      9.007716
  H       0.565173      4.964326      7.216112
  H       0.474290      4.814572      8.989587
  H       1.959563      1.892212      5.596699
  H       1.529572      3.608043      5.672912
  H       0.923211      1.413717      7.722185
  H       1.871174      2.899243      8.007738
  H      -2.301134      0.898517      9.359946
  H      -0.951273      0.422292      8.316826
  H      -1.607690      3.197636      9.448338
  H      -0.144679      2.236098      9.784660
  C      -3.653128      5.174290      7.061977
  C      -4.640813      4.322500      6.332297
  C      -5.802898      4.699635      5.756140
  C      -6.619323      3.768721      4.989305
  N      -6.015196      2.710339      4.372100
  C      -6.737004      1.890404      3.561739
  N      -8.020019      1.975733      3.316210
  C      -8.695974      2.991562      3.954629
  C     -10.084472      3.114257      3.744057
  C     -10.804516      4.108373      4.384922
  C     -10.157768      5.006444      5.259479
  C      -8.793464      4.919198      5.472791
  C      -8.030152      3.923018      4.818689
  C      -0.154770      1.401581      4.157219
  C      -0.726097      0.076013      4.572853
  C      -1.764139     -0.670872      4.117961
  C      -2.700988     -0.535381      3.004764
  N      -2.861198      0.630311      2.351399
  C      -3.791358      0.674198      1.362264
  N      -4.610064     -0.275691      0.964138
  C      -4.469335     -1.482849      1.590946
  C      -5.326454     -2.541623      1.208703
  C      -5.203964     -3.780900      1.800327
  C      -4.215188     -4.003973      2.783792
  C      -3.374527     -2.983163      3.184536
  C      -3.487857     -1.686120      2.616287
  C      -3.573895      0.691555      7.122884
  C      -4.741309      1.076450      7.984615
  C      -6.053584      0.855668      7.757369
  C      -6.625222      0.111625      6.638763
  N      -5.807634     -0.653969      5.905519
  C      -6.353740     -1.365757      4.891027
  N      -7.625233     -1.432569      4.542112
  C      -8.485256     -0.653445      5.264128
  C      -9.861025     -0.663925      4.926648
  C     -10.747940      0.137749      5.612323
  C     -10.296361      0.983290      6.652918
  C      -8.963501      1.006909      7.008747
  C      -8.027522      0.180121      6.336387
  H      -3.715983      6.224299      6.718588
  H      -3.950133      5.190755      8.133449
  H      -4.398867      3.264896      6.252569
  H      -6.154454      5.732805      5.826506
  H      -6.156398      1.108519      3.057036
  H     -10.564566      2.398297      3.076242
  H     -11.879715      4.193944      4.220926
  H     -10.738587      5.774829      5.771631
  H      -8.306050      5.611301      6.160346
  H       0.869615      1.245436      3.771962
  H      -0.752583      1.857585      3.359478
  H      -0.214709     -0.340770      5.447677
  H      -1.923782     -1.583368      4.691800
  H      -3.893779      1.637683      0.848303
  H      -6.071960     -2.338396      0.439339
  H      -5.868022     -4.595191      1.506929
  H      -4.114879     -4.992045      3.234896
  H      -2.621620     -3.196145      3.941746
  H      -3.279995     -0.356910      7.325603
  H      -3.860335      0.705174      6.065394
  H      -4.481562      1.645919      8.883186
  H      -6.760719      1.272894      8.474959
  H      -5.643677     -1.959095      4.306964
  H     -10.180939     -1.309167      4.107727
  H     -11.806125      0.132068      5.345589
  H     -11.008070      1.626764      7.172006
  H      -8.633945      1.675162      7.804293
  N      -2.770275      3.073976      4.669290
  N      -3.683498      3.109276      3.644713
  H      -4.888103      2.869123      4.073319
  H      -3.347147      2.429029      2.928162
  H      -3.760535      4.061326      3.258340
94
Coordinates from ORCA-job orca E -6255.881202952147
  N      -2.262409      4.696148      6.993678
  Mo     -1.769243      2.968787      6.129467
  N      -2.431075      1.565739      7.325982
  C      -1.660501      1.235665      8.524473
  C      -0.907954      2.464742      9.009486
  N      -0.259912      3.137846      7.850556
  C      -0.071376      4.594920      8.058748
  C      -1.425425      5.291476      8.025881
  C       1.007966      2.462613      7.455894
  C       1.189366      2.602229      5.950462
  N      -0.090109      2.336567      5.309622
  H      -1.272039      6.372149      7.846683
  H      -1.926838      5.215438      9.012266
  H       0.557682      4.956492      7.232979
  H       0.460200      4.796120      9.005391
  H       1.962838      1.898172      5.603500
  H       1.549756      3.616845      5.696919
  H       0.905499      1.399198      7.709910
  H       1.858483      2.875277      8.024775
  H      -2.320326      0.877727      9.334384
  H      -0.963131      0.403425      8.300937
  H      -1.623372      3.173066      9.447030
  H      -0.160987      2.209995      9.780268
  C      -3.655850      5.171514      7.057893
  C      -4.643846      4.319116      6.331267
  C      -5.800036      4.701949      5.745657
  C      -6.621430      3.772978      4.984718
  N      -6.022978      2.705512      4.374482
  C      -6.746815      1.883818      3.567707
  N      -8.029346      1.970976      3.323835
  C      -8.701608      2.994272      3.956099
  C     -10.089444      3.119532      3.746698
  C     -10.806162      4.121222      4.380465
  C     -10.155664      5.024074      5.246482
  C      -8.791063      4.934086      5.458770
  C      -8.031616      3.930572      4.811839
  C      -0.135849      1.449212      4.130302
  C      -0.679658      0.109659      4.536412
  C      -1.717283     -0.644929      4.092426
  C      -2.672120     -0.515585      2.994979
  N      -2.834625      0.641602      2.325857
  C      -3.775154      0.676182      1.345993
  N      -4.605254     -0.273801      0.973412
  C      -4.467083     -1.471092      1.619742
  C      -5.338153     -2.528165      1.265833
  C      -5.218194     -3.759238      1.874974
  C      -4.218221     -3.974928      2.848433
  C      -3.364122     -2.954886      3.222087
  C      -3.473810     -1.665897      2.635409
  C      -3.574222      0.684806      7.086950
  C      -4.735830      1.050719      7.964946
  C      -6.048893      0.823534      7.749860
  C      -6.627995      0.089606      6.628560
  N      -5.817299     -0.677679      5.889327
  C      -6.372609     -1.382371      4.874414
  N      -7.645956     -1.440728      4.531361
  C      -8.498077     -0.658058      5.258572
  C      -9.875144     -0.658118      4.926428
  C     -10.753443      0.148848      5.616897
  C     -10.291718      0.989444      6.657052
  C      -8.957501      1.002260      7.008194
  C      -8.030537      0.169321      6.331100
  H      -3.720435      6.221579      6.715524
  H      -3.948744      5.186685      8.130276
  H      -4.405152      3.258148      6.263661
  H      -6.144071      5.738138      5.808353
  H      -6.167915      1.098133      3.067158
  H     -10.572670      2.399794      3.085209
  H     -11.881302      4.208436      4.217069
  H     -10.733227      5.798309      5.753494
  H      -8.300358      5.629741      6.140374
  H       0.886784      1.319911      3.731068
  H      -0.751838      1.904660      3.346766
  H      -0.149805     -0.309769      5.398965
  H      -1.855843     -1.563057      4.662436
  H      -3.874368      1.631232      0.816177
  H      -6.091909     -2.330376      0.503146
  H      -5.892958     -4.572238      1.603307
  H      -4.119676     -4.956481      3.313904
  H      -2.603777     -3.163233      3.973134
  H      -3.277828     -0.367659      7.263044
  H      -3.866815      0.722050      6.031376
  H      -4.470840      1.612690      8.866632
  H      -6.750937      1.227966      8.479688
  H      -5.669727     -1.979096      4.285681
  H     -10.202925     -1.299148      4.107312
  H     -11.812612      0.151514      5.354077
  H     -10.996593      1.637864      7.179297
  H      -8.619504      1.667105      7.803106
  N      -2.779260      3.057659      4.676335
  N      -3.685360      3.073174      3.649499
  H      -4.908593      2.840006      4.087486
  H      -3.346524      2.368053      2.955169
  H      -3.757888      4.014718      3.238572
94
Coordinates from ORCA-job orca E -6255.883519345750
  N      -2.263991      4.688948      6.989168
  Mo     -1.767623      2.964599      6.125953
  N      -2.437987      1.558410      7.312299
  C      -1.675362      1.225032      8.515576
  C      -0.918848      2.447927      9.004555
  N      -0.266766      3.124368      7.849279
  C      -0.076719      4.579328      8.065125
  C      -1.431972      5.273199      8.033525
  C       0.999774      2.448830      7.451494
  C       1.192045      2.608243      5.949518
  N      -0.084235      2.364546      5.293742
  H      -1.279969      6.356017      7.867860
  H      -1.939058      5.183895      9.015557
  H       0.552790      4.945281      7.241636
  H       0.453443      4.776814      9.013255
  H       1.961759      1.901955      5.598844
  H       1.563960      3.622328      5.711777
  H       0.890718      1.382667      7.690815
  H       1.849766      2.849230      8.029797
  H      -2.341930      0.870603      9.321291
  H      -0.981604      0.388910      8.296178
  H      -1.632275      3.156901      9.444109
  H      -0.173524      2.187775      9.775060
  C      -3.658176      5.163345      7.058829
  C      -4.646697      4.311537      6.335616
  C      -5.797136      4.702153      5.741960
  C      -6.629847      3.781785      4.986571
  N      -6.046879      2.699809      4.383640
  C      -6.779309      1.882406      3.580388
  N      -8.060494      1.983408      3.336925
  C      -8.719935      3.020406      3.962674
  C     -10.106009      3.159933      3.754235
  C     -10.811392      4.175054      4.380575
  C     -10.149572      5.076972      5.238153
  C      -8.785554      4.972254      5.450120
  C      -8.038043      3.955064      4.810939
  C      -0.123789      1.492200      4.102381
  C      -0.637982      0.138063      4.498356
  C      -1.671943     -0.627915      4.064135
  C      -2.647370     -0.505671      2.985305
  N      -2.826307      0.648242      2.313675
  C      -3.774886      0.672329      1.340640
  N      -4.602059     -0.284698      0.980293
  C      -4.452398     -1.477302      1.633425
  C      -5.321304     -2.540434      1.293215
  C      -5.188160     -3.768713      1.905600
  C      -4.176860     -3.974787      2.869096
  C      -3.324974     -2.948028      3.230020
  C      -3.447807     -1.661856      2.640003
  C      -3.586855      0.683707      7.072916
  C      -4.744095      1.050227      7.956779
  C      -6.057080      0.817416      7.749913
  C      -6.637589      0.076714      6.633633
  N      -5.828540     -0.700826      5.903532
  C      -6.386067     -1.415396      4.896484
  N      -7.659712     -1.474567      4.554517
  C      -8.509308     -0.679881      5.271271
  C      -9.885926     -0.677758      4.937365
  C     -10.760901      0.143109      5.615508
  C     -10.296319      0.995594      6.644796
  C      -8.962664      1.006031      6.998037
  C      -8.039103      0.159307      6.333449
  H      -3.724298      6.214020      6.719319
  H      -3.944536      5.175554      8.132793
  H      -4.410182      3.247905      6.280461
  H      -6.129619      5.742370      5.798940
  H      -6.208487      1.087872      3.085034
  H     -10.598195      2.440604      3.098999
  H     -11.885561      4.272863      4.217364
  H     -10.717115      5.861964      5.739821
  H      -8.286345      5.667128      6.126209
  H       0.896111      1.389447      3.688951
  H      -0.756991      1.946436      3.332073
  H      -0.086479     -0.284652      5.345693
  H      -1.782232     -1.554943      4.625423
  H      -3.882376      1.623856      0.806558
  H      -6.083646     -2.349701      0.537376
  H      -5.861223     -4.586324      1.644045
  H      -4.067328     -4.953704      3.337496
  H      -2.556308     -3.149528      3.974191
  H      -3.293293     -0.370644      7.241216
  H      -3.883234      0.729063      6.018762
  H      -4.475599      1.617011      8.854263
  H      -6.757442      1.221989      8.481246
  H      -5.685997     -2.022511      4.315648
  H     -10.215891     -1.327678      4.126256
  H     -11.819557      0.147679      5.350966
  H     -10.998458      1.655013      7.156723
  H      -8.622037      1.679975      7.784066
  N      -2.791034      3.039736      4.683501
  N      -3.691094      3.044873      3.655931
  H      -4.938003      2.820794      4.103992
  H      -3.351789      2.317002      2.981095
  H      -3.755298      3.977978      3.226227
94
Coordinates from ORCA-job orca E -6255.885647469145
  N      -2.268928      4.686860      6.984183
  Mo     -1.771095      2.962411      6.124421
  N      -2.441297      1.547196      7.296781
  C      -1.685560      1.208085      8.502946
  C      -0.930613      2.430027      8.999743
  N      -0.278940      3.112529      7.848351
  C      -0.087222      4.566766      8.069655
  C      -1.441586      5.260257      8.039404
  C       0.986282      2.436092      7.448495
  C       1.189825      2.614376      5.950203
  N      -0.083480      2.394878      5.278258
  H      -1.289804      6.344759      7.886066
  H      -1.953497      5.159650      9.017572
  H       0.542166      4.935265      7.247173
  H       0.442780      4.760626      9.018542
  H       1.954432      1.903800      5.597049
  H       1.575203      3.626681      5.727487
  H       0.869867      1.367455      7.673070
  H       1.835265      2.823591      8.037043
  H      -2.357529      0.853342      9.303826
  H      -0.993517      0.370345      8.285368
  H      -1.644813      3.135966      9.442852
  H      -0.184888      2.167161      9.768784
  C      -3.662718      5.162909      7.057614
  C      -4.654383      4.311485      6.340603
  C      -5.797430      4.710929      5.736471
  C      -6.641909      3.797480      4.988428
  N      -6.073199      2.703447      4.390915
  C      -6.814870      1.887303      3.594426
  N      -8.095295      1.998708      3.354759
  C      -8.742946      3.048027      3.974565
  C     -10.127930      3.198543      3.770399
  C     -10.822179      4.225259      4.391571
  C     -10.149073      5.127296      5.239546
  C      -8.784970      5.011156      5.447814
  C      -8.048961      3.982498      4.813621
  C      -0.114488      1.536477      4.075322
  C      -0.592824      0.166533      4.461393
  C      -1.620427     -0.614826      4.037768
  C      -2.614324     -0.503822      2.976080
  N      -2.805861      0.644046      2.296608
  C      -3.761230      0.656435      1.330015
  N      -4.587392     -0.306978      0.984786
  C      -4.431142     -1.491916      1.650952
  C      -5.302461     -2.558799      1.329392
  C      -5.164089     -3.780775      1.953566
  C      -4.145078     -3.975701      2.911051
  C      -3.290627     -2.944664      3.254054
  C      -3.417703     -1.664681      2.651329
  C      -3.591275      0.675581      7.050313
  C      -4.743919      1.031117      7.945009
  C      -6.056798      0.791971      7.746844
  C      -6.640177      0.056018      6.629198
  N      -5.834524     -0.725519      5.899803
  C      -6.396364     -1.437214      4.892543
  N      -7.670414     -1.488934      4.550321
  C      -8.515695     -0.688275      5.265502
  C      -9.891797     -0.675836      4.929565
  C     -10.761096      0.153424      5.605033
  C     -10.291145      1.003977      6.633650
  C      -8.957975      1.003917      6.989245
  C      -8.040604      0.148350      6.327445
  H      -3.728388      6.213071      6.716917
  H      -3.943471      5.176825      8.132850
  H      -4.424561      3.243419      6.301722
  H      -6.117081      5.755608      5.784737
  H      -6.252210      1.084185      3.103711
  H     -10.629221      2.478563      3.122670
  H     -11.896089      4.331386      4.231503
  H     -10.707370      5.921324      5.737526
  H      -8.276857      5.705861      6.117445
  H       0.901813      1.465207      3.647031
  H      -0.768915      1.986135      3.320750
  H      -0.019778     -0.254244      5.295386
  H      -1.702974     -1.548024      4.593330
  H      -3.873548      1.602487      0.787283
  H      -6.071094     -2.376128      0.577868
  H      -5.839097     -4.601291      1.706328
  H      -4.031277     -4.949374      3.389417
  H      -2.516972     -3.139246      3.994858
  H      -3.297799     -0.381390      7.200157
  H      -3.892335      0.737258      5.998103
  H      -4.472429      1.596494      8.842474
  H      -6.754594      1.188679      8.485036
  H      -5.700758     -2.049914      4.312396
  H     -10.225800     -1.324100      4.118697
  H     -11.819313      0.166301      5.338768
  H     -10.988626      1.670599      7.142761
  H      -8.612501      1.677017      7.774024
  N      -2.809128      3.020324      4.694000
  N      -3.704744      3.013285      3.667077
  H      -4.971385      2.793932      4.126922
  H      -3.366476      2.270229      3.004080
  H      -3.764961      3.938944      3.221407
94
Coordinates from ORCA-job orca E -6255.887787847269
  N      -2.273646      4.677485      6.981113
  Mo     -1.773076      2.957973      6.117533
  N      -2.446183      1.533185      7.273115
  C      -1.696855      1.187714      8.482118
  C      -0.941616      2.405170      8.987966
  N      -0.288372      3.095843      7.842313
  C      -0.095216      4.547892      8.073518
  C      -1.449883      5.239242      8.046781
  C       0.975399      2.420923      7.435934
  C       1.189051      2.623169      5.942289
  N      -0.081544      2.429627      5.256563
  H      -1.299933      6.325663      7.907027
  H      -1.965993      5.125277      9.021017
  H       0.533839      4.921750      7.253213
  H       0.434469      4.736226      9.023588
  H       1.948534      1.910331      5.582669
  H       1.586845      3.634350      5.737632
  H       0.852627      1.349300      7.641916
  H       1.823933      2.793766      8.034479
  H      -2.374153      0.831554      9.277652
  H      -1.006328      0.348977      8.264907
  H      -1.655616      3.108180      9.435834
  H      -0.196572      2.136279      9.755529
  C      -3.666753      5.155125      7.061298
  C      -4.661352      4.306625      6.348087
  C      -5.797178      4.718051      5.736552
  C      -6.655650      3.816811      4.993826
  N      -6.104311      2.710692      4.399568
  C      -6.856352      1.901828      3.605303
  N      -8.135091      2.029018      3.368317
  C      -8.768117      3.089936      3.985635
  C     -10.151103      3.256373      3.784478
  C     -10.831994      4.294701      4.402309
  C     -10.145870      5.192165      5.243744
  C      -8.782524      5.059585      5.449649
  C      -8.060507      4.019123      4.818943
  C      -0.107778      1.586268      4.042749
  C      -0.543537      0.201793      4.424970
  C      -1.565731     -0.596171      4.020446
  C      -2.586508     -0.496097      2.985023
  N      -2.807427      0.649268      2.309778
  C      -3.777934      0.647911      1.358128
  N      -4.595915     -0.327217      1.027066
  C      -4.416290     -1.507537      1.696235
  C      -5.281505     -2.584703      1.393797
  C      -5.121043     -3.802277      2.021698
  C      -4.085781     -3.981462      2.964560
  C      -3.236439     -2.939881      3.288243
  C      -3.384896     -1.665343      2.680366
  C      -3.597271      0.663923      7.019694
  C      -4.747609      1.011850      7.920907
  C      -6.060019      0.766032      7.729842
  C      -6.646177      0.029524      6.613916
  N      -5.844486     -0.759552      5.888590
  C      -6.410947     -1.472381      4.884431
  N      -7.685119     -1.517014      4.541750
  C      -8.525343     -0.706639      5.251582
  C      -9.900544     -0.684015      4.912725
  C     -10.763579      0.157002      5.581453
  C     -10.288177      1.009133      6.606228
  C      -8.956057      0.998626      6.965195
  C      -8.045228      0.131017      6.310163
  H      -3.732513      6.206413      6.724565
  H      -3.940466      5.165655      8.138349
  H      -4.436796      3.235492      6.322824
  H      -6.101869      5.767322      5.780587
  H      -6.303989      1.090953      3.116669
  H     -10.662706      2.539540      3.141396
  H     -11.904842      4.412829      4.244119
  H     -10.692673      5.995576      5.739303
  H      -8.264459      5.750717      6.115225
  H       0.902618      1.548519      3.596825
  H      -0.786038      2.027105      3.304269
  H       0.059933     -0.215832      5.238948
  H      -1.613140     -1.536703      4.567638
  H      -3.909504      1.591588      0.815805
  H      -6.063861     -2.413404      0.653936
  H      -5.791632     -4.630622      1.789335
  H      -3.954791     -4.950926      3.446924
  H      -2.450273     -3.121970      4.018989
  H      -3.303872     -0.394619      7.156449
  H      -3.900280      0.737803      5.968341
  H      -4.474868      1.578798      8.816867
  H      -6.755823      1.159014      8.471839
  H      -5.720273     -2.092992      4.307240
  H     -10.238620     -1.333388      4.104539
  H     -11.820909      0.178232      5.312551
  H     -10.980479      1.685544      7.109302
  H      -8.605896      1.673427      7.746358
  N      -2.825338      3.002267      4.699288
  N      -3.716853      2.986319      3.673707
  H      -5.010828      2.779678      4.142417
  H      -3.382201      2.227801      3.023209
  H      -3.768515      3.904387      3.212252
94
Coordinates from ORCA-job orca E -6255.889471754664
  N      -2.279565      4.673585      6.978224
  Mo     -1.782296      2.952081      6.120156
  N      -2.451337      1.525309      7.273768
  C      -1.704088      1.182288      8.484697
  C      -0.947030      2.400090      8.987107
  N      -0.296842      3.088816      7.838926
  C      -0.099924      4.540672      8.067544
  C      -1.453646      5.232166      8.044712
  C       0.963243      2.410478      7.428353
  C       1.179730      2.623527      5.937084
  N      -0.090614      2.449277      5.244525
  H      -1.304091      6.318876      7.907886
  H      -1.968764      5.114896      9.018856
  H       0.525876      4.912551      7.243866
  H       0.433595      4.729907      9.015202
  H       1.932924      1.906213      5.573241
  H       1.588066      3.631949      5.740693
  H       0.834502      1.337885      7.625555
  H       1.813622      2.773574      8.030263
  H      -2.383592      0.831273      9.280479
  H      -1.016224      0.340501      8.271941
  H      -1.659546      3.103845      9.436052
  H      -0.199634      2.132235      9.752626
  C      -3.670521      5.155503      7.064098
  C      -4.669975      4.306739      6.360754
  C      -5.799656      4.726458      5.741546
  C      -6.673249      3.835658      5.006556
  N      -6.142071      2.715801      4.417562
  C      -6.906659      1.913738      3.628053
  N      -8.182801      2.060801      3.390720
  C      -8.798252      3.136881      4.001682
  C     -10.178221      3.323836      3.800851
  C     -10.842674      4.376612      4.413365
  C     -10.141746      5.267649      5.248901
  C      -8.780240      5.114060      5.455127
  C      -8.075047      4.058694      4.830073
  C      -0.110197      1.615810      4.022493
  C      -0.514396      0.218740      4.394073
  C      -1.527459     -0.594510      3.994810
  C      -2.559413     -0.505406      2.970538
  N      -2.788339      0.635602      2.290018
  C      -3.759015      0.625425      1.338640
  N      -4.571901     -0.355721      1.012661
  C      -4.389263     -1.530423      1.691452
  C      -5.252033     -2.611474      1.396144
  C      -5.090654     -3.824113      2.033613
  C      -4.057013     -3.993752      2.979849
  C      -3.209213     -2.948371      3.296130
  C      -3.357399     -1.678691      2.677321
  C      -3.604069      0.657890      7.022349
  C      -4.753149      1.008039      7.924521
  C      -6.064179      0.755858      7.735184
  C      -6.643802      0.011857      6.620905
  N      -5.837262     -0.783229      5.907871
  C      -6.397464     -1.504619      4.906050
  N      -7.669754     -1.552224      4.555968
  C      -8.514466     -0.735228      5.252972
  C      -9.887007     -0.712902      4.903368
  C     -10.753054      0.137071      5.556978
  C     -10.283449      0.998364      6.576943
  C      -8.954139      0.988120      6.946559
  C      -8.040492      0.112105      6.306789
  H      -3.735460      6.205569      6.723884
  H      -3.936408      5.170412      8.142922
  H      -4.452420      3.232095      6.352325
  H      -6.089243      5.780346      5.776864
  H      -6.366685      1.091551      3.144754
  H     -10.701615      2.611408      3.162301
  H     -11.913655      4.510626      4.255124
  H     -10.675034      6.082665      5.740289
  H      -8.250951      5.800366      6.116866
  H       0.895849      1.604327      3.565602
  H      -0.805130      2.050933      3.296543
  H       0.105925     -0.195611      5.197012
  H      -1.551754     -1.539478      4.535790
  H      -3.892886      1.565721      0.790939
  H      -6.033934     -2.447055      0.654210
  H      -5.759746     -4.655230      1.806832
  H      -3.925553     -4.958897      3.470744
  H      -2.424767     -3.124606      4.030083
  H      -3.312545     -0.401238      7.156769
  H      -3.908456      0.734684      5.971707
  H      -4.481523      1.582009      8.816297
  H      -6.762802      1.148678      8.474717
  H      -5.704194     -2.132117      4.339509
  H     -10.220466     -1.369171      4.098819
  H     -11.808206      0.158268      5.279617
  H     -10.977896      1.681796      7.067480
  H      -8.607941      1.670142      7.723280
  N      -2.848736      2.981365      4.713266
  N      -3.739779      2.958831      3.691216
  H      -5.052118      2.752851      4.173581
  H      -3.405922      2.193829      3.045385
  H      -3.790808      3.872772      3.222049
94
Coordinates from ORCA-job orca E -6255.891514144494
  N      -2.290687      4.663664      6.973856
  Mo     -1.791291      2.943069      6.118399
  N      -2.455972      1.507264      7.261877
  C      -1.713277      1.164492      8.476173
  C      -0.959335      2.383925      8.981968
  N      -0.311181      3.076082      7.835225
  C      -0.112429      4.527992      8.064676
  C      -1.465576      5.218183      8.044092
  C       0.947108      2.396650      7.420358
  C       1.172414      2.627242      5.932936
  N      -0.096386      2.477608      5.229538
  H      -1.317719      6.305741      7.912628
  H      -1.981715      5.095117      9.016864
  H       0.511750      4.899951      7.239753
  H       0.422885      4.716390      9.011473
  H       1.918942      1.905312      5.564311
  H       1.594037      3.632744      5.749855
  H       0.810960      1.322261      7.602721
  H       1.797121      2.746392      8.030852
  H      -2.397074      0.814959      9.268860
  H      -1.025776      0.321519      8.267929
  H      -1.673275      3.085166      9.432583
  H      -0.210551      2.116796      9.746394
  C      -3.680243      5.150071      7.063107
  C      -4.683956      4.301024      6.367893
  C      -5.805510      4.729767      5.737485
  C      -6.695434      3.849763      5.012113
  N      -6.186148      2.713877      4.431173
  C      -6.964473      1.915388      3.650700
  N      -8.238811      2.079305      3.418399
  C      -8.835591      3.171730      4.021714
  C     -10.212960      3.377130      3.824685
  C     -10.859589      4.447157      4.427963
  C     -10.141838      5.336544      5.250208
  C      -8.781641      5.163854      5.453407
  C      -8.094690      4.091425      4.837095
  C      -0.111362      1.661011      3.995166
  C      -0.468233      0.248586      4.355608
  C      -1.469363     -0.585851      3.969717
  C      -2.525538     -0.510414      2.970327
  N      -2.788314      0.630132      2.300893
  C      -3.767993      0.605265      1.358779
  N      -4.561055     -0.392245      1.033016
  C      -4.349830     -1.565154      1.707242
  C      -5.194082     -2.661693      1.415435
  C      -5.005880     -3.872674      2.049296
  C      -3.963375     -4.024227      2.988959
  C      -3.132358     -2.963828      3.300621
  C      -3.306955     -1.696512      2.684256
  C      -3.609338      0.640457      7.008885
  C      -4.754060      0.984565      7.919627
  C      -6.065870      0.731499      7.737875
  C      -6.652334     -0.004481      6.621810
  N      -5.853964     -0.807019      5.908200
  C      -6.422252     -1.519720      4.904142
  N      -7.694458     -1.548074      4.550420
  C      -8.529808     -0.720955      5.246924
  C      -9.900766     -0.677107      4.892957
  C     -10.755861      0.184548      5.545901
  C     -10.276586      1.035689      6.570041
  C      -8.948929      1.003628      6.944649
  C      -8.046835      0.115341      6.305392
  H      -3.743841      6.199247      6.720095
  H      -3.939840      5.168899      8.143472
  H      -4.474497      3.223054      6.381142
  H      -6.078303      5.788555      5.762663
  H      -6.437904      1.079787      3.175352
  H     -10.749696      2.665644      3.195907
  H     -11.929243      4.595351      4.272387
  H     -10.660414      6.165233      5.734799
  H      -8.239557      5.849128      6.106062
  H       0.885743      1.686843      3.519500
  H      -0.832006      2.086769      3.289347
  H       0.182665     -0.160965      5.136834
  H      -1.453372     -1.539331      4.496312
  H      -3.925636      1.546107      0.818341
  H      -5.984528     -2.510341      0.679564
  H      -5.661090     -4.715742      1.825401
  H      -3.811318     -4.987262      3.478386
  H      -2.340657     -3.126728      4.030033
  H      -3.317582     -0.419689      7.132692
  H      -3.917719      0.726340      5.959818
  H      -4.478594      1.558367      8.810436
  H      -6.760292      1.121485      8.483077
  H      -5.737230     -2.156253      4.337332
  H     -10.241579     -1.325870      4.085208
  H     -11.809679      0.223074      5.264745
  H     -10.962070      1.729181      7.059433
  H      -8.594538      1.678713      7.723959
  N      -2.872930      2.949786      4.726178
  N      -3.760801      2.914142      3.705907
  H      -5.103227      2.719890      4.202679
  H      -3.430892      2.136977      3.069871
  H      -3.806249      3.819767      3.219684
94
Coordinates from ORCA-job orca E -6255.893000595311
  N      -2.297670      4.654910      6.976009
  Mo     -1.800999      2.939532      6.112980
  N      -2.460607      1.493517      7.244372
  C      -1.720012      1.147359      8.458770
  C      -0.965153      2.364385      8.968942
  N      -0.319449      3.062048      7.824750
  C      -0.117200      4.511924      8.060668
  C      -1.469409      5.202068      8.047940
  C       0.934692      2.382650      7.400122
  C       1.162259      2.631834      5.916596
  N      -0.106499      2.505287      5.208430
  H      -1.322551      6.290380      7.923478
  H      -1.983857      5.071703      9.020404
  H       0.503952      4.887075      7.235039
  H       0.421518      4.695652      9.006285
  H       1.901445      1.906981      5.539226
  H       1.594721      3.634694      5.746024
  H       0.792709      1.306571      7.567110
  H       1.786884      2.718792      8.015018
  H      -2.405768      0.797244      9.249309
  H      -1.033830      0.303788      8.250168
  H      -1.678112      3.063127      9.424651
  H      -0.214816      2.093283      9.730305
  C      -3.684372      5.145713      7.074339
  C      -4.693184      4.301641      6.383161
  C      -5.808686      4.743836      5.749809
  C      -6.713787      3.881671      5.026269
  N      -6.224607      2.737757      4.442390
  C      -7.015377      1.952327      3.661419
  N      -8.286342      2.137342      3.430869
  C      -8.865309      3.239225      4.036019
  C     -10.239367      3.464986      3.842262
  C     -10.869555      4.543763      4.448214
  C     -10.137267      5.420897      5.269797
  C      -8.779409      5.226850      5.470973
  C      -8.109430      4.145266      4.852343
  C      -0.117518      1.700016      3.966661
  C      -0.429590      0.277463      4.325880
  C      -1.420548     -0.576046      3.957747
  C      -2.494500     -0.515845      2.977812
  N      -2.772859      0.617519      2.302737
  C      -3.760127      0.578357      1.369584
  N      -4.547782     -0.427771      1.058216
  C      -4.325977     -1.591677      1.744876
  C      -5.167616     -2.695122      1.473257
  C      -4.971709     -3.896335      2.123277
  C      -3.924476     -4.030334      3.060182
  C      -3.094755     -2.963055      3.350770
  C      -3.275530     -1.706743      2.715586
  C      -3.611877      0.625684      6.984914
  C      -4.758338      0.966499      7.895216
  C      -6.068624      0.706557      7.713891
  C      -6.651003     -0.035390      6.599625
  N      -5.850214     -0.841589      5.893194
  C      -6.415874     -1.560391      4.892192
  N      -7.687107     -1.592023      4.536050
  C      -8.524620     -0.760949      5.224910
  C      -9.893780     -0.717238      4.864778
  C     -10.749596      0.151716      5.506722
  C     -10.272956      1.009890      6.525926
  C      -8.947272      0.977561      6.907047
  C      -8.044357      0.082753      6.278445
  H      -3.747019      6.196191      6.735665
  H      -3.935825      5.161024      8.156632
  H      -4.490587      3.221679      6.406681
  H      -6.065479      5.806487      5.774992
  H      -6.502032      1.109859      3.185077
  H     -10.787556      2.762530      3.213453
  H     -11.936984      4.707817      4.294606
  H     -10.642076      6.256707      5.756339
  H      -8.226481      5.902630      6.124137
  H       0.871017      1.757596      3.476239
  H      -0.860233      2.110641      3.275017
  H       0.247685     -0.121099      5.090138
  H      -1.375346     -1.530778      4.480321
  H      -3.927460      1.513971      0.823073
  H      -5.963099     -2.556803      0.740496
  H      -5.625204     -4.744553      1.915185
  H      -3.767475     -4.984922      3.564059
  H      -2.299996     -3.111188      4.079852
  H      -3.319541     -0.434680      7.103436
  H      -3.918364      0.717385      5.935426
  H      -4.485910      1.543667      8.784566
  H      -6.765188      1.094143      8.458156
  H      -5.730468     -2.201222      4.331375
  H     -10.232349     -1.371082      4.060424
  H     -11.801800      0.190654      5.220389
  H     -10.958817      1.709090      7.006211
  H      -8.594691      1.658171      7.682162
  N      -2.894786      2.941300      4.730842
  N      -3.782402      2.906090      3.714834
  H      -5.148299      2.718481      4.224007
  H      -3.456450      2.127223      3.078393
  H      -3.823916      3.809897      3.225879
94
Coordinates from ORCA-job orca E -6255.894547653307
  N      -2.304049      4.649343      6.968863
  Mo     -1.810323      2.929388      6.117043
  N      -2.464564      1.485805      7.254478
  C      -1.726958      1.151359      8.474003
  C      -0.972279      2.372746      8.973869
  N      -0.328118      3.060874      7.823487
  C      -0.120465      4.511789      8.047573
  C      -1.471321      5.202871      8.034657
  C       0.921567      2.373912      7.397922
  C       1.152347      2.624046      5.914953
  N      -0.116750      2.514567      5.202626
  H      -1.324685      6.290328      7.902847
  H      -1.983153      5.078564      9.009274
  H       0.498130      4.879011      7.216489
  H       0.422297      4.701580      8.989675
  H       1.883195      1.891203      5.536613
  H       1.597422      3.621697      5.746145
  H       0.771875      1.298359      7.562076
  H       1.775758      2.702325      8.014366
  H      -2.415604      0.810974      9.266281
  H      -1.041937      0.304187      8.276878
  H      -1.684913      3.075004      9.424637
  H      -0.220731      2.108116      9.736364
  C      -3.688060      5.147486      7.068850
  C      -4.702692      4.300758      6.390621
  C      -5.813296      4.747238      5.749449
  C      -6.734790      3.893824      5.039187
  N      -6.267748      2.734515      4.465724
  C      -7.072371      1.951845      3.695435
  N      -8.340501      2.155174      3.467141
  C      -8.899871      3.274091      4.061667
  C     -10.270521      3.519065      3.869504
  C     -10.882208      4.615492      4.464014
  C     -10.133446      5.490560      5.272481
  C      -8.777990      5.276602      5.472790
  C      -8.126922      4.177161      4.865438
  C      -0.123255      1.717433      3.954400
  C      -0.407595      0.286135      4.302758
  C      -1.388925     -0.579947      3.937175
  C      -2.470641     -0.525516      2.965556
  N      -2.755410      0.608012      2.293456
  C      -3.736825      0.564483      1.354224
  N      -4.512794     -0.447996      1.033148
  C      -4.289705     -1.610494      1.722141
  C      -5.122374     -2.718933      1.442788
  C      -4.927864     -3.918158      2.097179
  C      -3.891260     -4.044989      3.047017
  C      -3.068771     -2.973638      3.343710
  C      -3.246964     -1.719556      2.702505
  C      -3.614882      0.615219      7.000233
  C      -4.762538      0.960159      7.907894
  C      -6.071924      0.697023      7.725896
  C      -6.649756     -0.050479      6.612786
  N      -5.846702     -0.863432      5.916972
  C      -6.408047     -1.586868      4.916612
  N      -7.677114     -1.614872      4.550948
  C      -8.516493     -0.776155      5.228685
  C      -9.882631     -0.727700      4.857479
  C     -10.738936      0.149869      5.487271
  C     -10.265903      1.011624      6.505314
  C      -8.943511      0.974369      6.897662
  C      -8.040347      0.071132      6.281436
  H      -3.748533      6.195277      6.721692
  H      -3.932639      5.172811      8.152662
  H      -4.508353      3.219613      6.437184
  H      -6.054559      5.813895      5.761933
  H      -6.573368      1.095386      3.229072
  H     -10.831597      2.817843      3.250519
  H     -11.947465      4.794502      4.311329
  H     -10.622994      6.340507      5.750310
  H      -8.212850      5.951417      6.116669
  H       0.859945      1.796901      3.455966
  H      -0.878710      2.121456      3.273170
  H       0.284178     -0.108949      5.055974
  H      -1.322280     -1.539371      4.449224
  H      -3.906179      1.500706      0.809242
  H      -5.911042     -2.585807      0.701571
  H      -5.574922     -4.769999      1.883219
  H      -3.736396     -4.997521      3.555661
  H      -2.282061     -3.116856      4.082638
  H      -3.321938     -0.444196      7.124376
  H      -3.920810      0.702321      5.950323
  H      -4.492355      1.544606      8.793250
  H      -6.770963      1.087124      8.466718
  H      -5.721676     -2.235078      4.364886
  H     -10.218301     -1.384469      4.054161
  H     -11.788618      0.192922      5.192008
  H     -10.951816      1.717763      6.975521
  H      -8.593342      1.657966      7.671398
  N      -2.915635      2.909195      4.745314
  N      -3.802810      2.863296      3.731540
  H      -5.196339      2.682948      4.253873
  H      -3.477919      2.080029      3.099856
  H      -3.842990      3.761663      3.232097
94
Coordinates from ORCA-job orca E -6255.896108045931
  N      -2.314285      4.641720      6.968329
  Mo     -1.824246      2.923134      6.115825
  N      -2.468165      1.470773      7.249129
  C      -1.730712      1.141364      8.469494
  C      -0.978698      2.366486      8.967854
  N      -0.338836      3.054581      7.816464
  C      -0.127415      4.505493      8.037000
  C      -1.476188      5.197775      8.028204
  C       0.906385      2.364483      7.384961
  C       1.138261      2.621856      5.903723
  N      -0.131957      2.530434      5.189534
  H      -1.330010      6.284715      7.892630
  H      -1.984017      5.076198      9.005079
  H       0.488126      4.869953      7.202535
  H       0.419482      4.696239      8.976427
  H       1.860666      1.883033      5.520909
  H       1.594618      3.615037      5.739334
  H       0.750421      1.288557      7.540992
  H       1.762784      2.683190      8.003412
  H      -2.420107      0.803321      9.262068
  H      -1.045188      0.293762      8.276607
  H      -1.691983      3.067164      9.419831
  H      -0.224771      2.104039      9.728726
  C      -3.694939      5.148018      7.072121
  C      -4.715128      4.303616      6.400361
  C      -5.820337      4.759169      5.754188
  C      -6.758368      3.922682      5.049483
  N      -6.315775      2.752697      4.475487
  C      -7.137733      1.980289      3.712727
  N      -8.402512      2.205106      3.491121
  C      -8.939307      3.336872      4.084124
  C     -10.306383      3.603354      3.899066
  C     -10.897000      4.712928      4.491687
  C     -10.129115      5.578483      5.291515
  C      -8.776290      5.341629      5.486338
  C      -8.146683      4.229097      4.880489
  C      -0.134676      1.742059      3.935820
  C      -0.378224      0.303135      4.281895
  C      -1.346263     -0.581505      3.927672
  C      -2.439812     -0.539751      2.969528
  N      -2.738015      0.590102      2.297502
  C      -3.716337      0.534085      1.355881
  N      -4.476853     -0.489308      1.031905
  C      -4.245880     -1.646151      1.728068
  C      -5.065727     -2.764503      1.450653
  C      -4.865261     -3.956831      2.116021
  C      -3.836049     -4.066360      3.076110
  C      -3.024725     -2.985632      3.369324
  C      -3.207653     -1.739847      2.714676
  C      -3.614115      0.594643      6.993756
  C      -4.764531      0.940130      7.898261
  C      -6.073115      0.674961      7.714474
  C      -6.649148     -0.073947      6.601331
  N      -5.846297     -0.889943      5.909085
  C      -6.407469     -1.614210      4.909254
  N      -7.675732     -1.639316      4.540469
  C      -8.514672     -0.797075      5.214406
  C      -9.879312     -0.744303      4.838664
  C     -10.734101      0.138467      5.463220
  C     -10.261002      1.000557      6.480727
  C      -8.940261      0.958479      6.878090
  C      -8.038614      0.050597      6.266748
  H      -3.752174      6.195277      6.723142
  H      -3.932805      5.176524      8.157367
  H      -4.528981      3.222657      6.464001
  H      -6.045384      5.829469      5.762829
  H      -6.656449      1.112421      3.249741
  H     -10.882307      2.908805      3.286204
  H     -11.959938      4.908805      4.344025
  H     -10.601106      6.438880      5.768253
  H      -8.197172      6.009445      6.125005
  H       0.839973      1.848997      3.425635
  H      -0.907974      2.131143      3.266165
  H       0.335274     -0.080436      5.020764
  H      -1.251604     -1.542962      4.431790
  H      -3.894237      1.468401      0.810461
  H      -5.850379     -2.644402      0.703014
  H      -5.502827     -4.816164      1.903668
  H      -3.678317     -5.012554      3.595540
  H      -2.244342     -3.113512      4.117717
  H      -3.318264     -0.463417      7.121178
  H      -3.917387      0.679328      5.942782
  H      -4.497147      1.527859      8.782240
  H      -6.773670      1.065437      8.453646
  H      -5.722858     -2.267355      4.361411
  H     -10.214982     -1.401499      4.035739
  H     -11.782459      0.185354      5.164058
  H     -10.945497      1.710844      6.946659
  H      -8.589892      1.642509      7.651319
  N      -2.940932      2.890105      4.755394
  N      -3.828716      2.837146      3.746009
  H      -5.254129      2.674483      4.289812
  H      -3.510006      2.048955      3.118205
  H      -3.864246      3.730162      3.236932
94
Coordinates from ORCA-job orca E -6255.897324534092
  N      -2.324751      4.633295      6.967248
  Mo     -1.833863      2.917021      6.111629
  N      -2.467719      1.455451      7.238454
  C      -1.733661      1.128644      8.461014
  C      -0.986439      2.356704      8.960798
  N      -0.349252      3.047025      7.810061
  C      -0.136119      4.497483      8.030902
  C      -1.484172      5.189553      8.025012
  C       0.894211      2.357020      7.374193
  C       1.128911      2.623135      5.894968
  N      -0.141012      2.545235      5.177351
  H      -1.339000      6.276546      7.889104
  H      -1.990035      5.067694      9.002907
  H       0.477986      4.861816      7.195373
  H       0.412699      4.687135      8.969427
  H       1.845742      1.880639      5.508824
  H       1.593542      3.613375      5.736020
  H       0.734629      1.280376      7.521733
  H       1.750849      2.668102      7.996249
  H      -2.425301      0.790853      9.251811
  H      -1.046423      0.281591      8.272137
  H      -1.702632      3.054400      9.412798
  H      -0.231627      2.096767      9.721677
  C      -3.702625      5.145532      7.073716
  C      -4.728305      4.304821      6.406091
  C      -5.830479      4.768090      5.759020
  C      -6.782187      3.943522      5.061553
  N      -6.357406      2.764879      4.492321
  C      -7.190909      1.998145      3.736203
  N      -8.452452      2.239181      3.516472
  C      -8.973438      3.381298      4.105063
  C     -10.337490      3.663466      3.923118
  C     -10.912469      4.783642      4.511873
  C     -10.131273      5.643490      5.304529
  C      -8.780821      5.390351      5.496834
  C      -8.167137      4.266976      4.894760
  C      -0.138162      1.763463      3.919657
  C      -0.346735      0.319170      4.265184
  C      -1.302534     -0.581416      3.920398
  C      -2.402559     -0.550424      2.969642
  N      -2.701276      0.573587      2.288691
  C      -3.675911      0.507706      1.344424
  N      -4.430986     -0.521249      1.024225
  C      -4.203543     -1.669959      1.734837
  C      -5.021201     -2.792081      1.465952
  C      -4.826639     -3.974983      2.149746
  C      -3.806245     -4.071068      3.120882
  C      -2.995916     -2.987208      3.404495
  C      -3.171447     -1.751761      2.728992
  C      -3.609026      0.575074      6.977875
  C      -4.760407      0.914965      7.883656
  C      -6.069091      0.649318      7.700605
  C      -6.648015     -0.095989      6.586663
  N      -5.849144     -0.914022      5.892270
  C      -6.414871     -1.634598      4.892181
  N      -7.683604     -1.653237      4.524513
  C      -8.518430     -0.808416      5.200531
  C      -9.883026     -0.748469      4.825944
  C     -10.732964      0.137818      5.452296
  C     -10.254746      0.995997      6.470538
  C      -8.933998      0.946433      6.867259
  C      -8.037432      0.035009      6.253941
  H      -3.756997      6.192812      6.724366
  H      -3.936763      5.175653      8.159851
  H      -4.550392      3.222780      6.480825
  H      -6.043398      5.841011      5.764930
  H      -6.723021      1.119773      3.279843
  H     -10.923804      2.972995      3.315389
  H     -11.973410      4.991989      4.366586
  H     -10.590744      6.512377      5.778214
  H      -8.191705      6.054060      6.130696
  H       0.829279      1.893758      3.401080
  H      -0.926423      2.137821      3.259479
  H       0.381659     -0.051087      4.996437
  H      -1.189182     -1.542103      4.422512
  H      -3.852408      1.437245      0.790187
  H      -5.800282     -2.682371      0.710851
  H      -5.462755     -4.837113      1.944193
  H      -3.655220     -5.009340      3.656552
  H      -2.223527     -3.103067      4.163173
  H      -3.310509     -0.482692      7.101486
  H      -3.911474      0.662669      5.926805
  H      -4.493659      1.500743      8.769185
  H      -6.768356      1.037255      8.442389
  H      -5.734517     -2.290726      4.342469
  H     -10.222595     -1.402939      4.022358
  H     -11.781302      0.190603      5.153895
  H     -10.935296      1.709261      6.937830
  H      -8.579622      1.627824      7.641066
  N      -2.958166      2.874696      4.756718
  N      -3.845468      2.820564      3.747378
  H      -5.293653      2.659988      4.296719
  H      -3.527355      2.040608      3.112379
  H      -3.880783      3.714527      3.239545
94
Coordinates from ORCA-job orca E -6255.898528079831
  N      -2.327094      4.629045      6.962372
  Mo     -1.843715      2.908373      6.115712
  N      -2.472945      1.450538      7.249934
  C      -1.741387      1.137689      8.477706
  C      -0.992519      2.369199      8.965542
  N      -0.354769      3.047821      7.808602
  C      -0.133626      4.498497      8.016671
  C      -1.479155      5.194642      8.009523
  C       0.882855      2.348456      7.371242
  C       1.117726      2.611019      5.891437
  N      -0.153727      2.545813      5.173787
  H      -1.332440      6.279683      7.860757
  H      -1.981157      5.084661      8.990824
  H       0.479167      4.853014      7.176028
  H       0.419277      4.693698      8.951625
  H       1.826112      1.860832      5.504637
  H       1.592949      3.595870      5.730322
  H       0.715734      1.273009      7.519462
  H       1.742727      2.653507      7.991851
  H      -2.435426      0.810828      9.271015
  H      -1.055549      0.286991      8.300847
  H      -1.707391      3.072008      9.411641
  H      -0.238010      2.114402      9.728569
  C      -3.700678      5.153162      7.068187
  C      -4.733120      4.312463      6.412188
  C      -5.832420      4.780676      5.761971
  C      -6.799045      3.967918      5.075676
  N      -6.394786      2.777430      4.514130
  C      -7.241240      2.015708      3.766743
  N      -8.499206      2.274184      3.549807
  C      -9.001679      3.429413      4.131156
  C     -10.362150      3.728647      3.952469
  C     -10.919491      4.862931      4.532357
  C     -10.122771      5.719290      5.312645
  C      -8.775093      5.448172      5.502654
  C      -8.179757      4.310356      4.909698
  C      -0.148442      1.770871      3.911541
  C      -0.332650      0.321748      4.251317
  C      -1.277738     -0.589807      3.907134
  C      -2.380946     -0.562263      2.959746
  N      -2.680564      0.562347      2.280844
  C      -3.648111      0.494217      1.329476
  N      -4.393846     -0.538864      0.999607
  C      -4.170299     -1.686060      1.713916
  C      -4.981990     -2.811157      1.439014
  C      -4.793688     -3.990885      2.130087
  C      -3.786371     -4.081009      3.115612
  C      -2.980491     -2.995116      3.403773
  C      -3.148291     -1.763756      2.718851
  C      -3.610186      0.563300      6.993981
  C      -4.768369      0.912638      7.887609
  C      -6.075423      0.644380      7.697460
  C      -6.646410     -0.112686      6.586969
  N      -5.841349     -0.933149      5.902811
  C      -6.399990     -1.664990      4.906878
  N      -7.667181     -1.691455      4.533830
  C      -8.508267     -0.844133      5.199157
  C      -9.871429     -0.792485      4.818168
  C     -10.727448      0.095714      5.433516
  C     -10.256950      0.963951      6.446788
  C      -8.937868      0.922495      6.850003
  C      -8.035000      0.009875      6.247732
  H      -3.749359      6.197858      6.710531
  H      -3.929218      5.193651      8.155315
  H      -4.564239      3.230991      6.508003
  H      -6.030330      5.856605      5.759500
  H      -6.787434      1.127118      3.316683
  H     -10.960359      3.040783      3.353396
  H     -11.978001      5.084524      4.389196
  H     -10.567312      6.599610      5.779402
  H      -8.174585      6.109639      6.128157
  H       0.814580      1.917655      3.388745
  H      -0.944923      2.137177      3.256951
  H       0.406469     -0.042483      4.974812
  H      -1.149027     -1.552936      4.400956
  H      -3.824070      1.424710      0.776915
  H      -5.752470     -2.706062      0.674485
  H      -5.425575     -4.855014      1.919920
  H      -3.642340     -5.016134      3.658647
  H      -2.219109     -3.104683      4.174486
  H      -3.309476     -0.491636      7.134845
  H      -3.906026      0.636728      5.940120
  H      -4.508333      1.506999      8.769409
  H      -6.780046      1.037982      8.431141
  H      -5.715219     -2.324031      4.365913
  H     -10.205116     -1.454965      4.018707
  H     -11.774596      0.142204      5.130017
  H     -10.942284      1.678244      6.905412
  H      -8.589735      1.611314      7.620037
  N      -2.976284      2.851513      4.768192
  N      -3.865183      2.788323      3.762519
  H      -5.348620      2.644604      4.326955
  H      -3.550325      2.005502      3.131714
  H      -3.898542      3.677029      3.245337
94
Coordinates from ORCA-job orca E -6255.899685543418
  N      -2.337066      4.621533      6.957967
  Mo     -1.852107      2.899284      6.116215
  N      -2.469767      1.437371      7.254796
  C      -1.740034      1.137470      8.486433
  C      -0.997397      2.376354      8.967156
  N      -0.361813      3.049802      7.806668
  C      -0.140381      4.501710      8.005594
  C      -1.485613      5.197311      7.996248
  C       0.874718      2.348289      7.370425
  C       1.110510      2.605921      5.889972
  N      -0.161325      2.544128      5.171197
  H      -1.340180      6.281013      7.836585
  H      -1.984289      5.096614      8.980296
  H       0.471670      4.851086      7.162338
  H       0.413666      4.702075      8.938781
  H       1.814798      1.850548      5.505784
  H       1.591087      3.587559      5.724908
  H       0.705833      1.273274      7.519990
  H       1.734561      2.652953      7.991311
  H      -2.435160      0.814956      9.280694
  H      -1.050909      0.287468      8.319103
  H      -1.715993      3.078840      9.407748
  H      -0.242345      2.130062      9.732502
  C      -3.708466      5.153515      7.059898
  C      -4.745184      4.313237      6.408889
  C      -5.842717      4.783672      5.755766
  C      -6.821168      3.982011      5.075427
  N      -6.436278      2.784466      4.513552
  C      -7.296697      2.031574      3.772520
  N      -8.551628      2.306212      3.562210
  C      -9.036323      3.469193      4.144488
  C     -10.393946      3.784219      3.973566
  C     -10.933847      4.927817      4.552291
  C     -10.121420      5.777136      5.323444
  C      -8.776111      5.489255      5.506885
  C      -8.198563      4.341871      4.915101
  C      -0.147659      1.770419      3.908221
  C      -0.311491      0.318730      4.247376
  C      -1.246624     -0.601852      3.902713
  C      -2.347406     -0.575708      2.952191
  N      -2.637422      0.547754      2.268090
  C      -3.595305      0.478723      1.307327
  N      -4.337999     -0.554951      0.971576
  C      -4.128505     -1.698217      1.696169
  C      -4.940927     -2.822390      1.419293
  C      -4.768832     -3.996041      2.124753
  C      -3.778196     -4.081340      3.127734
  C      -2.970305     -2.997333      3.416551
  C      -3.120089     -1.773274      2.714862
  C      -3.601175      0.542005      7.000953
  C      -4.764045      0.895173      7.887275
  C      -6.071119      0.629209      7.692930
  C      -6.642792     -0.126453      6.581739
  N      -5.838173     -0.943060      5.892390
  C      -6.398252     -1.672323      4.895310
  N      -7.666014     -1.698063      4.524295
  C      -8.507044     -0.854912      5.195261
  C      -9.871176     -0.804121      4.817949
  C     -10.727722      0.078487      5.440600
  C     -10.256675      0.941683      6.457703
  C      -8.936457      0.901035      6.857289
  C      -8.032833     -0.005495      6.247149
  H      -3.752467      6.196279      6.695943
  H      -3.935375      5.201724      8.147172
  H      -4.582732      3.234297      6.519524
  H      -6.030633      5.861578      5.749545
  H      -6.857522      1.135681      3.323245
  H     -11.004102      3.101656      3.380439
  H     -11.990444      5.161873      4.415016
  H     -10.551553      6.665038      5.789350
  H      -8.164240      6.145506      6.126866
  H       0.813519      1.930483      3.385470
  H      -0.949163      2.125968      3.254075
  H       0.432415     -0.037106      4.970146
  H      -1.110771     -1.565326      4.394321
  H      -3.762344      1.408084      0.750031
  H      -5.699764     -2.721364      0.642632
  H      -5.401547     -4.859222      1.913068
  H      -3.649324     -5.011169      3.683543
  H      -2.222846     -3.100685      4.201803
  H      -3.296842     -0.510342      7.153579
  H      -3.892296      0.605062      5.945234
  H      -4.507002      1.490661      8.769188
  H      -6.776350      1.024703      8.425010
  H      -5.714539     -2.329645      4.350483
  H     -10.205605     -1.463267      4.016034
  H     -11.775758      0.124279      5.140100
  H     -10.942647      1.651211      6.922741
  H      -8.588246      1.586026      7.630683
  N      -2.988397      2.828380      4.774455
  N      -3.876573      2.757934      3.769947
  H      -5.388384      2.633432      4.351703
  H      -3.567067      1.974632      3.140720
  H      -3.907464      3.642643      3.245506
94
Coordinates from ORCA-job orca E -6255.900802377361
  N      -2.343707      4.614708      6.954166
  Mo     -1.862001      2.888888      6.118813
  N      -2.470186      1.425264      7.260624
  C      -1.743071      1.137030      8.496576
  C      -1.003904      2.381389      8.970258
  N      -0.369405      3.048646      7.806410
  C      -0.144402      4.501130      7.996433
  C      -1.487859      5.199609      7.983635
  C       0.864739      2.342719      7.370175
  C       1.101354      2.597347      5.889289
  N      -0.171502      2.541264      5.170033
  H      -1.341455      6.281284      7.811934
  H      -1.984023      5.110366      8.970093
  H       0.468163      4.843822      7.150873
  H       0.410928      4.705226      8.928036
  H       1.800810      1.836919      5.506355
  H       1.587896      3.575604      5.721516
  H       0.692192      1.268339      7.520338
  H       1.725528      2.644866      7.991012
  H      -2.440154      0.820803      9.291707
  H      -1.052739      0.286184      8.338929
  H      -1.724649      3.084791      9.405904
  H      -0.249014      2.141450      9.737852
  C      -3.710741      5.159474      7.050150
  C      -4.754025      4.321064      6.407456
  C      -5.849723      4.795638      5.752679
  C      -6.841208      4.003972      5.083096
  N      -6.474810      2.795209      4.531369
  C      -7.346251      2.046006      3.799033
  N      -8.597703      2.334824      3.591413
  C      -9.066515      3.509138      4.166019
  C     -10.421009      3.837695      3.998919
  C     -10.944833      4.994106      4.567813
  C     -10.118501      5.842162      5.324814
  C      -8.775621      5.540013      5.505286
  C      -8.214709      4.379581      4.923549
  C      -0.153375      1.776302      3.902043
  C      -0.291610      0.320833      4.236551
  C      -1.213834     -0.611399      3.890571
  C      -2.315872     -0.588365      2.941090
  N      -2.601335      0.533561      2.253319
  C      -3.552683      0.461678      1.286667
  N      -4.290479     -0.574577      0.946701
  C      -4.088186     -1.714351      1.678539
  C      -4.897900     -2.840365      1.400407
  C      -4.734231     -4.008827      2.116407
  C      -3.755496     -4.087499      3.131875
  C      -2.949183     -3.002588      3.420875
  C      -3.089501     -1.784662      2.707060
  C      -3.596297      0.522389      7.009200
  C      -4.763999      0.879985      7.887387
  C      -6.070971      0.616582      7.687970
  C      -6.642574     -0.140134      6.577549
  N      -5.837443     -0.953954      5.885438
  C      -6.397684     -1.682967      4.888206
  N      -7.665710     -1.709545      4.518362
  C      -8.507634     -0.869348      5.192178
  C      -9.872244     -0.820340      4.816583
  C     -10.730337      0.057754      5.443615
  C     -10.260264      0.917960      6.463517
  C      -8.939355      0.879395      6.861172
  C      -8.033923     -0.022054      6.246132
  H      -3.746272      6.199325      6.677130
  H      -3.936532      5.219149      8.137183
  H      -4.602185      3.242694      6.536804
  H      -6.025208      5.875768      5.739789
  H      -6.919946      1.140671      3.356856
  H     -11.041870      3.156131      3.415762
  H     -11.999394      5.238835      4.433423
  H     -10.535432      6.740421      5.782862
  H      -8.153326      6.195475      6.115684
  H       0.803088      1.953907      3.376033
  H      -0.963308      2.122135      3.253517
  H       0.460375     -0.026214      4.955158
  H      -1.065383     -1.576457      4.375587
  H      -3.716844      1.390216      0.727257
  H      -5.648501     -2.744939      0.615039
  H      -5.364937     -4.873300      1.903840
  H      -3.635556     -5.012863      3.697114
  H      -2.211963     -3.098529      4.216799
  H      -3.288885     -0.527189      7.175032
  H      -3.882574      0.573525      5.951554
  H      -4.510477      1.476538      8.769665
  H      -6.777261      1.015303      8.417230
  H      -5.714020     -2.339225      4.341707
  H     -10.206165     -1.477868      4.013082
  H     -11.778903      0.102032      5.144687
  H     -10.947684      1.623383      6.932715
  H      -8.592438      1.562153      7.637111
  N      -3.003535      2.805941      4.781220
  N      -3.892149      2.728542      3.778497
  H      -5.438640      2.620067      4.374783
  H      -3.586546      1.948331      3.147661
  H      -3.923484      3.610530      3.249270
94
Coordinates from ORCA-job orca E -6255.901855025240
  N      -2.351236      4.606893      6.950679
  Mo     -1.871424      2.876050      6.124826
  N      -2.467394      1.413753      7.275588
  C      -1.741016      1.141753      8.515828
  C      -1.005387      2.392790      8.977328
  N      -0.373417      3.051409      7.807291
  C      -0.147400      4.504913      7.985811
  C      -1.490690      5.203932      7.969263
  C       0.859412      2.342634      7.371764
  C       1.093451      2.590125      5.889376
  N      -0.181316      2.532547      5.172399
  H      -1.344794      6.283240      7.782975
  H      -1.983242      5.127779      8.958696
  H       0.464731      4.840768      7.137269
  H       0.409265      4.715175      8.915231
  H       1.790421      1.826190      5.508959
  H       1.581737      3.566390      5.715083
  H       0.686464      1.268994      7.526598
  H       1.721349      2.646936      7.989934
  H      -2.438513      0.833038      9.313611
  H      -1.048492      0.290778      8.369160
  H      -1.728365      3.097900      9.406583
  H      -0.249794      2.161981      9.747105
  C      -3.714367      5.163295      7.039586
  C      -4.764045      4.325356      6.406781
  C      -5.858528      4.802695      5.750574
  C      -6.862128      4.020546      5.090737
  N      -6.515879      2.799387      4.551480
  C      -7.398615      2.055406      3.826875
  N      -8.645430      2.360788      3.618594
  C      -9.096537      3.547805      4.182917
  C     -10.446577      3.892999      4.015955
  C     -10.952650      5.063839      4.572023
  C     -10.112138      5.909288      5.315613
  C      -8.773080      5.589892      5.496717
  C      -8.230402      4.414564      4.928221
  C      -0.157548      1.775219      3.900054
  C      -0.276614      0.316069      4.226930
  C      -1.187366     -0.624389      3.874570
  C      -2.289094     -0.599782      2.924061
  N      -2.567567      0.522801      2.235339
  C      -3.515969      0.453513      1.265863
  N      -4.254229     -0.581727      0.922476
  C      -4.060569     -1.720392      1.657905
  C      -4.873010     -2.844469      1.379015
  C      -4.719786     -4.009839      2.102171
  C      -3.749544     -4.088035      3.126118
  C      -2.939611     -3.006027      3.415044
  C      -3.068320     -1.791920      2.692554
  C      -3.587510      0.501696      7.029955
  C      -4.761912      0.865832      7.896217
  C      -6.068184      0.604812      7.688320
  C      -6.636158     -0.155021      6.578198
  N      -5.827394     -0.964949      5.885674
  C      -6.383742     -1.695286      4.887239
  N      -7.651119     -1.725889      4.515747
  C      -8.497270     -0.890363      5.190300
  C      -9.861478     -0.846225      4.812877
  C     -10.724464      0.026076      5.441307
  C     -10.259754      0.884908      6.464690
  C      -8.939152      0.851379      6.863918
  C      -8.028362     -0.043287      6.246798
  H      -3.741838      6.199191      6.655080
  H      -3.938838      5.236779      8.126113
  H      -4.621595      3.248590      6.554354
  H      -6.022155      5.884754      5.730628
  H      -6.986177      1.139942      3.393063
  H     -11.078437      3.213484      3.442286
  H     -12.004055      5.321666      4.437566
  H     -10.514569      6.819312      5.763267
  H      -8.140141      6.243726      6.097821
  H       0.796323      1.967003      3.374016
  H      -0.972255      2.114221      3.254326
  H       0.479937     -0.026065      4.942950
  H      -1.030528     -1.592204      4.351459
  H      -3.675202      1.382416      0.705821
  H      -5.617843     -2.749977      0.588061
  H      -5.352649     -4.872616      1.889127
  H      -3.639915     -5.010741      3.697750
  H      -2.209936     -3.099633      4.218284
  H      -3.276262     -0.543779      7.214647
  H      -3.867684      0.535659      5.970143
  H      -4.514148      1.464912      8.778438
  H      -6.777675      1.008436      8.411674
  H      -5.697095     -2.348718      4.340756
  H     -10.191386     -1.503150      4.007237
  H     -11.772760      0.066648      5.141004
  H     -10.951242      1.585062      6.935785
  H      -8.597208      1.532779      7.643184
  N      -3.017627      2.779772      4.792419
  N      -3.907943      2.693815      3.793088
  H      -5.486549      2.599470      4.410487
  H      -3.606795      1.916242      3.161072
  H      -3.944191      3.572958      3.259344
94
Coordinates from ORCA-job orca E -6255.902887281503
  N      -2.361176      4.597491      6.948115
  Mo     -1.881494      2.862360      6.130385
  N      -2.463049      1.398458      7.287391
  C      -1.737025      1.140460      8.530747
  C      -1.007712      2.398849      8.983433
  N      -0.379302      3.052174      7.809014
  C      -0.154618      4.506813      7.978902
  C      -1.498039      5.205402      7.957872
  C       0.853730      2.343182      7.374427
  C       1.085261      2.584643      5.890711
  N      -0.191099      2.522495      5.175857
  H      -1.352933      6.282529      7.758756
  H      -1.988188      5.140844      8.949389
  H       0.458044      4.838171      7.129030
  H       0.401739      4.721972      8.907385
  H       1.781604      1.818735      5.513107
  H       1.572904      3.560134      5.710150
  H       0.682339      1.269885      7.533392
  H       1.715897      2.651088      7.990480
  H      -2.434382      0.836002      9.330365
  H      -1.040883      0.290992      8.392646
  H      -1.734399      3.103372      9.407498
  H      -0.251219      2.177119      9.755046
  C      -3.720450      5.165698      7.027087
  C      -4.776478      4.329256      6.402488
  C      -5.869850      4.809719      5.745214
  C      -6.883931      4.036175      5.094430
  N      -6.555570      2.803134      4.569323
  C      -7.446813      2.063753      3.850038
  N      -8.688778      2.383816      3.638647
  C      -9.125031      3.582157      4.192449
  C     -10.470766      3.941715      4.023477
  C     -10.961496      5.125887      4.565541
  C     -10.109285      5.969951      5.296684
  C      -8.774051      5.635597      5.480629
  C      -8.247133      4.446496      4.926643
  C      -0.160692      1.774653      3.898582
  C      -0.257640      0.312108      4.217884
  C      -1.155333     -0.637329      3.858501
  C      -2.256620     -0.611398      2.906787
  N      -2.525409      0.510702      2.214329
  C      -3.470964      0.443870      1.242275
  N      -4.211909     -0.589537      0.897793
  C      -4.027970     -1.726456      1.637893
  C      -4.843656     -2.848410      1.358911
  C      -4.700800     -4.010464      2.089293
  C      -3.738475     -4.088142      3.121060
  C      -2.924769     -3.009079      3.409474
  C      -3.042044     -1.799057      2.678430
  C      -3.576069      0.476274      7.046495
  C      -4.754932      0.843728      7.904981
  C      -6.061600      0.588033      7.691457
  C      -6.631620     -0.168174      6.580111
  N      -5.823129     -0.969924      5.877729
  C      -6.381011     -1.694277      4.875757
  N      -7.649395     -1.725142      4.508232
  C      -8.495912     -0.898385      5.193253
  C      -9.861342     -0.855087      4.820425
  C     -10.725453      0.007826      5.460179
  C     -10.260675      0.857099      6.491309
  C      -8.938698      0.824263      6.886064
  C      -8.026208     -0.059722      6.256214
  H      -3.738459      6.197311      6.630641
  H      -3.945561      5.253746      8.112491
  H      -4.644615      3.254305      6.566642
  H      -6.022618      5.893379      5.718829
  H      -7.045968      1.139294      3.424861
  H     -11.111711      3.263399      3.458454
  H     -12.009847      5.395078      4.429367
  H     -10.499273      6.890850      5.733034
  H      -8.132401      6.288625      6.073315
  H       0.789579      1.982838      3.372022
  H      -0.981443      2.105098      3.256452
  H       0.503410     -0.023455      4.932181
  H      -0.989955     -1.607616      4.327465
  H      -3.623790      1.372241      0.679662
  H      -5.582992     -2.754972      0.562649
  H      -5.336186     -4.871456      1.876375
  H      -3.638944     -5.008161      3.698888
  H      -2.201942     -3.100143      4.219238
  H      -3.259544     -0.564983      7.246691
  H      -3.852152      0.494921      5.985375
  H      -4.509908      1.440466      8.789634
  H      -6.770985      0.994361      8.413356
  H      -5.694350     -2.341110      4.321213
  H     -10.191474     -1.505239      4.009359
  H     -11.774735      0.048137      5.163271
  H     -10.953376      1.549232      6.972433
  H      -8.597656      1.498069      7.672280
  N      -3.030983      2.754695      4.801531
  N      -3.922081      2.662103      3.804375
  H      -5.534812      2.581958      4.441697
  H      -3.625120      1.888905      3.169013
  H      -3.964338      3.540115      3.269062
94
Coordinates from ORCA-job orca E -6255.903882751872
  N      -2.371587      4.585819      6.946762
  Mo     -1.891326      2.845751      6.138899
  N      -2.456173      1.382040      7.304629
  C      -1.728874      1.139701      8.550590
  C      -1.005697      2.405537      8.991972
  N      -0.382369      3.053159      7.811599
  C      -0.161000      4.509097      7.972528
  C      -1.505957      5.205419      7.947414
  C       0.851622      2.345761      7.376957
  C       1.077748      2.580729      5.891489
  N      -0.201182      2.510338      5.181231
  H      -1.362913      6.280323      7.735165
  H      -1.993357      5.152178      8.941025
  H       0.451432      4.836785      7.121129
  H       0.395080      4.730100      8.899801
  H       1.774932      1.814515      5.516002
  H       1.561847      3.556596      5.703332
  H       0.684293      1.272681      7.541394
  H       1.714428      2.659651      7.989041
  H      -2.424801      0.839545      9.353126
  H      -1.028542      0.292391      8.420688
  H      -1.735900      3.109529      9.411008
  H      -0.247451      2.193859      9.764755
  C      -3.727033      5.165501      7.014754
  C      -4.789838      4.329977      6.400256
  C      -5.881951      4.814029      5.741852
  C      -6.906460      4.049201      5.100132
  N      -6.598179      2.801990      4.594250
  C      -7.498263      2.067005      3.881039
  N      -8.734141      2.403614      3.662981
  C      -9.153254      3.616247      4.200455
  C     -10.492952      3.993417      4.024278
  C     -10.965982      5.194062      4.546060
  C     -10.101555      6.036675      5.263802
  C      -8.771844      5.684306      5.455517
  C      -8.262974      4.478279      4.922228
  C      -0.165219      1.774712      3.897569
  C      -0.239934      0.307980      4.204543
  C      -1.124727     -0.649174      3.835531
  C      -2.228224     -0.619112      2.885452
  N      -2.489666      0.503870      2.192581
  C      -3.439302      0.442887      1.224454
  N      -4.187477     -0.586576      0.882453
  C      -4.009214     -1.723707      1.622944
  C      -4.831896     -2.841624      1.347196
  C      -4.695745     -4.002232      2.080875
  C      -3.733852     -4.083244      3.113139
  C      -2.912879     -3.008983      3.397889
  C      -3.022391     -1.801052      2.662214
  C      -3.562434      0.449644      7.070816
  C      -4.747057      0.820927      7.919180
  C      -6.053533      0.570632      7.696947
  C      -6.622334     -0.183174      6.583507
  N      -5.811746     -0.977408      5.874942
  C      -6.367733     -1.698180      4.869404
  N      -7.636297     -1.732049      4.503246
  C      -8.485699     -0.913789      5.195099
  C      -9.851540     -0.873956      4.823584
  C     -10.719147     -0.019703      5.470143
  C     -10.257550      0.823430      6.507614
  C      -8.935157      0.793727      6.901259
  C      -8.018594     -0.080308      6.263469
  H      -3.735357      6.191753      6.604263
  H      -3.952561      5.270479      8.098623
  H      -4.668938      3.256714      6.581662
  H      -6.022867      5.899199      5.707988
  H      -7.110061      1.132026      3.467670
  H     -11.143497      3.316358      3.468805
  H     -12.009890      5.477112      4.404085
  H     -10.477308      6.970942      5.683902
  H      -8.120923      6.336813      6.038559
  H       0.780680      2.000637      3.370255
  H      -0.992372      2.097974      3.260411
  H       0.526512     -0.023574      4.914825
  H      -0.949746     -1.623427      4.292664
  H      -3.588052      1.371662      0.661596
  H      -5.571430     -2.746207      0.551358
  H      -5.336420     -4.859969      1.870691
  H      -3.641313     -5.002129      3.693906
  H      -2.190985     -3.100753      4.208472
  H      -3.240517     -0.586620      7.288989
  H      -3.833858      0.450764      6.008541
  H      -4.506657      1.415572      8.806540
  H      -6.764626      0.980197      8.415230
  H      -5.678715     -2.338528      4.310005
  H     -10.179226     -1.519716      4.008043
  H     -11.768691      0.018449      5.173982
  H     -10.953305      1.507880      6.995258
  H      -8.597768      1.462107      7.693569
  N      -3.044721      2.726314      4.814610
  N      -3.937641      2.626432      3.821216
  H      -5.584545      2.555678      4.484334
  H      -3.644305      1.858879      3.181328
  H      -3.991564      3.504122      3.286448
94
Coordinates from ORCA-job orca E -6255.904861860891
  N      -2.381553      4.573228      6.945792
  Mo     -1.899604      2.828550      6.147530
  N      -2.448001      1.364119      7.320809
  C      -1.719735      1.136209      8.568912
  C      -1.004050      2.409613      9.000969
  N      -0.385394      3.052948      7.815966
  C      -0.168795      4.510184      7.969730
  C      -1.515408      5.203615      7.939210
  C       0.850475      2.348532      7.382093
  C       1.071563      2.576722      5.894749
  N      -0.209336      2.495548      5.188642
  H      -1.374292      6.276374      7.715007
  H      -2.001574      5.160769      8.933958
  H       0.444623      4.835704      7.118264
  H       0.385224      4.736413      8.896967
  H       1.771043      1.811150      5.522064
  H       1.550465      3.553664      5.698805
  H       0.688530      1.275562      7.552357
  H       1.713216      2.669785      7.990366
  H      -2.414197      0.838656      9.373719
  H      -1.014496      0.291879      8.445982
  H      -1.738427      3.112281      9.415052
  H      -0.244537      2.207754      9.775179
  C      -3.733121      5.164960      6.999355
  C      -4.802770      4.331532      6.393015
  C      -5.893912      4.819378      5.734039
  C      -6.927525      4.061983      5.101946
  N      -6.637434      2.800933      4.617373
  C      -7.544323      2.069152      3.909116
  N      -8.773977      2.420352      3.682397
  C      -9.178003      3.646640      4.202015
  C     -10.511603      4.039507      4.016038
  C     -10.968836      5.255888      4.515425
  C     -10.094187      6.098427      5.220089
  C      -8.770190      5.730025      5.422070
  C      -8.277491      4.507702      4.911868
  C      -0.166620      1.772960      3.898590
  C      -0.220670      0.302501      4.192642
  C      -1.093449     -0.660525      3.812588
  C      -2.199248     -0.624220      2.864204
  N      -2.450721      0.499719      2.170264
  C      -3.405514      0.446952      1.207121
  N      -4.164032     -0.576486      0.868793
  C      -3.992574     -1.714635      1.608677
  C      -4.823824     -2.827158      1.335733
  C      -4.694573     -3.987433      2.070861
  C      -3.731906     -4.074220      3.102242
  C      -2.902518     -3.005923      3.383980
  C      -3.004024     -1.799050      2.645600
  C      -3.547052      0.421338      7.093355
  C      -4.736883      0.796630      7.932103
  C      -6.043724      0.553332      7.702472
  C      -6.614353     -0.196624      6.587572
  N      -5.803263     -0.979812      5.867289
  C      -6.360238     -1.695306      4.858666
  N      -7.630339     -1.733672      4.499086
  C      -8.481138     -0.927500      5.203459
  C      -9.849027     -0.893048      4.839264
  C     -10.718956     -0.050949      5.498408
  C     -10.257661      0.784358      6.542175
  C      -8.933149      0.759511      6.928892
  C      -8.013682     -0.101161      6.277326
  H      -3.729995      6.185280      6.574152
  H      -3.960845      5.287996      8.080933
  H      -4.694235      3.260738      6.589940
  H      -6.023891      5.905698      5.692819
  H      -7.167154      1.124229      3.508794
  H     -11.170150      3.362794      3.469651
  H     -12.008214      5.551254      4.365614
  H     -10.457169      7.045542      5.622248
  H      -8.111613      6.383154      5.995686
  H       0.775445      2.016143      3.371887
  H      -0.998938      2.089367      3.265079
  H       0.550020     -0.026022      4.899630
  H      -0.910672     -1.639027      4.257413
  H      -3.548615      1.376402      0.644022
  H      -5.564370     -2.727895      0.541315
  H      -5.341683     -4.840909      1.863077
  H      -3.646311     -4.992943      3.684311
  H      -2.180266     -3.100133      4.193947
  H      -3.219522     -0.609475      7.329636
  H      -3.813686      0.404562      6.030255
  H      -4.499848      1.387232      8.823129
  H      -6.754814      0.965733      8.419047
  H      -5.669958     -2.325861      4.289666
  H     -10.176522     -1.533069      4.019144
  H     -11.770096     -0.016397      5.207629
  H     -10.955627      1.458388      7.041024
  H      -8.597205      1.421339      7.727222
  N      -3.054709      2.699575      4.825857
  N      -3.947890      2.594678      3.834806
  H      -5.633132      2.536552      4.522909
  H      -3.657984      1.832889      3.189765
  H      -4.013764      3.473353      3.303184
94
Coordinates from ORCA-job orca E -6255.902897792133
  N      -2.399140      4.541581      6.933061
  Mo     -1.888280      2.799235      6.139282
  N      -2.415776      1.321439      7.307049
  C      -1.693182      1.099919      8.560033
  C      -1.002066      2.383999      9.002118
  N      -0.385505      3.040247      7.822932
  C      -0.193596      4.500691      7.983525
  C      -1.549371      5.179364      7.937190
  C       0.864528      2.356184      7.396138
  C       1.088831      2.587359      5.907987
  N      -0.187271      2.478682      5.194532
  H      -1.415469      6.253214      7.713116
  H      -2.046423      5.133937      8.926418
  H       0.426503      4.838049      7.141614
  H       0.345421      4.730677      8.918627
  H       1.805431      1.834765      5.540937
  H       1.548791      3.573547      5.712510
  H       0.720984      1.280825      7.567152
  H       1.718336      2.693699      8.007996
  H      -2.388413      0.788203      9.358796
  H      -0.973362      0.267619      8.438287
  H      -1.750454      3.074413      9.411857
  H      -0.245665      2.191977      9.781817
  C      -3.756096      5.136010      6.960595
  C      -4.832642      4.310432      6.346286
  C      -5.925155      4.809300      5.695353
  C      -6.974057      4.060125      5.081756
  N      -6.715022      2.776466      4.637660
  C      -7.635432      2.045901      3.946571
  N      -8.856097      2.417236      3.708470
  C      -9.232662      3.667501      4.191358
  C     -10.555394      4.086509      3.986742
  C     -10.984240      5.329437      4.442962
  C     -10.092055      6.173301      5.122664
  C      -8.778529      5.779548      5.342492
  C      -8.314206      4.529750      4.875567
  C      -0.124032      1.770074      3.899201
  C      -0.152344      0.296526      4.179288
  C      -1.023771     -0.666412      3.799705
  C      -2.163079     -0.608870      2.890643
  N      -2.434673      0.530379      2.231393
  C      -3.438545      0.507645      1.319161
  N      -4.223996     -0.501043      0.999227
  C      -4.021558     -1.658930      1.698559
  C      -4.870575     -2.761291      1.438438
  C      -4.709304     -3.940679      2.134892
  C      -3.696947     -4.058016      3.114341
  C      -2.850997     -2.999997      3.383196
  C      -2.983843     -1.774274      2.682472
  C      -3.505372      0.367838      7.074751
  C      -4.698023      0.734447      7.912306
  C      -6.007774      0.504610      7.681651
  C      -6.596900     -0.216261      6.557651
  N      -5.798607     -0.972859      5.795509
  C      -6.373397     -1.656540      4.775396
  N      -7.649635     -1.688323      4.440490
  C      -8.488871     -0.910341      5.188818
  C      -9.864248     -0.873251      4.855316
  C     -10.725003     -0.060508      5.560937
  C     -10.246454      0.741670      6.622278
  C      -8.913981      0.713044      6.979331
  C      -8.003278     -0.118584      6.280017
  H      -3.740059      6.153122      6.527621
  H      -3.996463      5.270557      8.038077
  H      -4.743903      3.239608      6.544502
  H      -6.043803      5.896695      5.653466
  H      -7.276816      1.083660      3.571038
  H     -11.228341      3.409180      3.459226
  H     -12.015390      5.644927      4.278647
  H     -10.433042      7.142004      5.490947
  H      -8.105801      6.435502      5.895873
  H       0.813247      2.036633      3.375341
  H      -0.961442      2.072816      3.265989
  H       0.632714     -0.031265      4.870391
  H      -0.827822     -1.653172      4.219533
  H      -3.605330      1.450795      0.786251
  H      -5.649592     -2.639056      0.685231
  H      -5.369386     -4.786547      1.937585
  H      -3.586567     -4.992723      3.665801
  H      -2.088623     -3.116782      4.151965
  H      -3.169341     -0.659570      7.315666
  H      -3.769074      0.344825      6.011674
  H      -4.459282      1.307250      8.814507
  H      -6.709985      0.909555      8.410851
  H      -5.692178     -2.264487      4.172652
  H     -10.205061     -1.487830      4.021388
  H     -11.782221     -0.023277      5.293969
  H     -10.937679      1.392752      7.159296
  H      -8.566262      1.349495      7.792867
  N      -3.026643      2.669398      4.803579
  N      -3.908433      2.568238      3.804521
  H      -5.653157      2.474304      4.517386
  H      -3.605250      1.830240      3.140867
  H      -4.007266      3.458444      3.298898
94
Coordinates from ORCA-job orca E -6255.905186900954
  N      -2.402240      4.529902      6.945312
  Mo     -1.884134      2.784709      6.152854
  N      -2.392465      1.302683      7.325196
  C      -1.664479      1.080917      8.578009
  C      -0.976330      2.365286      9.019535
  N      -0.366447      3.026009      7.835883
  C      -0.186371      4.488501      8.000370
  C      -1.549973      5.165160      7.953669
  C       0.886269      2.350499      7.401738
  C       1.097590      2.587570      5.910831
  N      -0.183063      2.464768      5.202342
  H      -1.415337      6.239168      7.730085
  H      -2.048380      5.119953      8.942316
  H       0.431978      4.831836      7.159710
  H       0.351659      4.718696      8.935928
  H       1.821061      1.843962      5.538732
  H       1.544908      3.579419      5.714368
  H       0.753710      1.274216      7.573486
  H       1.741465      2.695197      8.007266
  H      -2.355114      0.762991      9.378253
  H      -0.940201      0.253454      8.450613
  H      -1.725286      3.053289      9.432437
  H      -0.217068      2.174103      9.796689
  C      -3.763537      5.132281      6.957207
  C      -4.850701      4.316328      6.335301
  C      -5.935150      4.827041      5.682150
  C      -6.970178      4.066073      5.062280
  N      -6.699612      2.767922      4.660581
  C      -7.604900      2.015238      3.974488
  N      -8.820662      2.376488      3.701526
  C      -9.206013      3.643427      4.131588
  C     -10.520384      4.058875      3.874044
  C     -10.956603      5.318530      4.271357
  C     -10.081630      6.183675      4.945490
  C      -8.776970      5.794439      5.216680
  C      -8.304669      4.528323      4.808108
  C      -0.113662      1.763019      3.903311
  C      -0.135682      0.286430      4.168185
  C      -1.011540     -0.666309      3.774966
  C      -2.161199     -0.579329      2.877746
  N      -2.421554      0.572538      2.237360
  C      -3.446696      0.582822      1.349795
  N      -4.260684     -0.404351      1.036429
  C      -4.062952     -1.576913      1.710642
  C      -4.937531     -2.659595      1.452013
  C      -4.781935     -3.852414      2.124979
  C      -3.750860     -4.004181      3.079490
  C      -2.880914     -2.966322      3.347080
  C      -3.006740     -1.727078      2.669103
  C      -3.482144      0.346401      7.096332
  C      -4.676809      0.700981      7.934273
  C      -5.987221      0.470717      7.706564
  C      -6.588616     -0.231497      6.577384
  N      -5.796831     -0.959589      5.780862
  C      -6.382016     -1.624216      4.755230
  N      -7.663394     -1.667387      4.446237
  C      -8.498053     -0.922015      5.231658
  C      -9.880826     -0.904214      4.930508
  C     -10.740518     -0.127721      5.675817
  C     -10.252971      0.657650      6.744949
  C      -8.912544      0.647404      7.070363
  C      -8.002294     -0.149247      6.331305
  H      -3.732937      6.146255      6.517235
  H      -4.012073      5.276475      8.031333
  H      -4.790785      3.242577      6.537468
  H      -6.045213      5.914692      5.629770
  H      -7.237089      1.043301      3.634911
  H     -11.180818      3.365781      3.352100
  H     -11.980961      5.630747      4.065782
  H     -10.429118      7.165964      5.267709
  H      -8.116613      6.468371      5.762812
  H       0.820834      2.039873      3.380085
  H      -0.952602      2.061726      3.270808
  H       0.650692     -0.049969      4.852840
  H      -0.823883     -1.662007      4.176230
  H      -3.608385      1.535187      0.832354
  H      -5.730607     -2.511269      0.718957
  H      -5.460783     -4.683149      1.929005
  H      -3.645657     -4.950039      3.611938
  H      -2.103871     -3.109719      4.095849
  H      -3.140692     -0.679417      7.338396
  H      -3.747733      0.320918      6.034782
  H      -4.439041      1.263574      8.842860
  H      -6.683013      0.862992      8.448015
  H      -5.704298     -2.207493      4.125826
  H     -10.228489     -1.504962      4.089819
  H     -11.803924     -0.105579      5.434529
  H     -10.943866      1.280494      7.314162
  H      -8.560036      1.270298      7.891533
  N      -3.021554      2.670582      4.815940
  N      -3.905895      2.586556      3.820150
  H      -5.746573      2.501752      4.593838
  H      -3.613483      1.861974      3.142468
  H      -4.026279      3.483485      3.333514
94
Coordinates from ORCA-job orca E -6255.900445401374
  N      -2.455081      4.523255      7.016149
  Mo     -1.946437      2.812964      6.145454
  N      -2.429259      1.285854      7.268777
  C      -1.674918      1.018299      8.496249
  C      -0.978093      2.286196      8.971242
  N      -0.394067      2.994511      7.802331
  C      -0.219054      4.449577      8.022772
  C      -1.586132      5.118890      8.032792
  C       0.852585      2.346958      7.316614
  C       1.028966      2.639751      5.831856
  N      -0.265670      2.526077      5.150199
  H      -1.459720      6.201644      7.850860
  H      -2.063822      5.030523      9.028577
  H       0.380318      4.831919      7.185143
  H       0.335717      4.644698      8.956451
  H       1.749491      1.914748      5.419772
  H       1.463531      3.641160      5.657720
  H       0.731541      1.264002      7.451065
  H       1.718575      2.676130      7.915552
  H      -2.348135      0.668812      9.297917
  H      -0.952694      0.197708      8.321875
  H      -1.719541      2.956325      9.425054
  H      -0.202574      2.067764      9.724789
  C      -3.814083      5.126293      7.072790
  C      -4.910881      4.344718      6.426601
  C      -5.998632      4.899235      5.810753
  C      -7.034809      4.199221      5.122305
  N      -6.749921      2.968059      4.556952
  C      -7.639856      2.299817      3.771204
  N      -8.861730      2.673658      3.547467
  C      -9.265317      3.867043      4.140894
  C     -10.585674      4.293778      3.936946
  C     -11.038214      5.488422      4.487958
  C     -10.173287      6.275894      5.263426
  C      -8.862860      5.873912      5.484308
  C      -8.374529      4.673489      4.923410
  C      -0.209763      1.844613      3.836628
  C      -0.162195      0.366524      4.105641
  C      -0.961417     -0.661604      3.728358
  C      -2.077453     -0.744633      2.786512
  N      -2.399398      0.301703      2.007730
  C      -3.370080      0.118485      1.075860
  N      -4.071632     -0.968956      0.831179
  C      -3.808730     -2.039175      1.638531
  C      -4.559828     -3.224775      1.453531
  C      -4.339353     -4.318373      2.263662
  C      -3.367453     -4.262595      3.288296
  C      -2.617019     -3.120403      3.485328
  C      -2.807137     -1.981241      2.662916
  C      -3.526504      0.342521      7.026591
  C      -4.703078      0.679234      7.897436
  C      -6.019277      0.482684      7.675358
  C      -6.639416     -0.153101      6.518463
  N      -5.860452     -0.847654      5.681170
  C      -6.457976     -1.448092      4.623826
  N      -7.741174     -1.454509      4.316566
  C      -8.562904     -0.739800      5.143810
  C      -9.945919     -0.683438      4.847683
  C     -10.791658      0.065538      5.636334
  C     -10.289220      0.784203      6.745150
  C      -8.948299      0.734589      7.066099
  C      -8.052523     -0.036088      6.282819
  H      -3.784597      6.157789      6.676073
  H      -4.049039      5.224919      8.154762
  H      -4.855285      3.262206      6.578727
  H      -6.105818      5.987673      5.841183
  H      -7.247723      1.397193      3.293531
  H     -11.237207      3.662832      3.331294
  H     -12.067057      5.810078      4.322388
  H     -10.533467      7.206158      5.704670
  H      -8.211019      6.483763      6.110322
  H       0.709587      2.154722      3.305291
  H      -1.066994      2.119721      3.218190
  H       0.636497      0.089608      4.802826
  H      -0.706233     -1.616864      4.186751
  H      -3.598380      0.994526      0.458892
  H      -5.313479     -3.234034      0.665767
  H      -4.924392     -5.228417      2.124973
  H      -3.213774     -5.129452      3.932046
  H      -1.888281     -3.100160      4.293863
  H      -3.187756     -0.692803      7.228976
  H      -3.809330      0.352965      5.967737
  H      -4.444376      1.198704      8.825955
  H      -6.701609      0.853853      8.440170
  H      -5.789569     -2.003824      3.960296
  H     -10.304702     -1.231847      3.976300
  H     -11.855154      0.118000      5.399396
  H     -10.968931      1.386513      7.349182
  H      -8.583964      1.306719      7.918631
  N      -3.109697      2.748920      4.830390
  N      -4.013774      2.699759      3.858591
  H      -5.789117      2.532787      4.730829
  H      -3.731196      2.010194      3.141347
  H      -4.170226      3.617325      3.422968
94
Coordinates from ORCA-job orca E -6255.902118151308
  N      -2.441537      4.526488      7.047701
  Mo     -1.944219      2.837590      6.132468
  N      -2.436559      1.284410      7.215125
  C      -1.679692      0.980708      8.431500
  C      -0.972683      2.231010      8.937701
  N      -0.389892      2.967971      7.787340
  C      -0.209652      4.416240      8.046148
  C      -1.570699      5.090007      8.077769
  C       0.854036      2.333047      7.277190
  C       1.024315      2.660716      5.798714
  N      -0.272908      2.560908      5.122432
  H      -1.439680      6.176826      7.926258
  H      -2.046380      4.974901      9.071553
  H       0.388708      4.819043      7.217323
  H       0.347484      4.585434      8.983451
  H       1.743623      1.946721      5.366068
  H       1.456319      3.666517      5.646754
  H       0.732850      1.247059      7.385489
  H       1.723703      2.646850      7.879269
  H      -2.351469      0.612488      9.225697
  H      -0.962634      0.161545      8.231031
  H      -1.708065      2.893176      9.412436
  H      -0.195083      1.988229      9.681506
  C      -3.793647      5.132275      7.127583
  C      -4.899113      4.365809      6.483856
  C      -5.996945      4.923965      5.893631
  C      -7.050970      4.203104      5.256545
  N      -6.802846      2.914748      4.816979
  C      -7.703662      2.206072      4.081725
  N      -8.910410      2.598261      3.806470
  C      -9.285177      3.848515      4.293696
  C     -10.592854      4.291639      4.045482
  C     -11.016063      5.539500      4.492829
  C     -10.133921      6.366030      5.206744
  C      -8.835486      5.949601      5.469246
  C      -8.377427      4.693262      5.014402
  C      -0.238864      1.896844      3.800142
  C      -0.163989      0.417518      4.054895
  C      -0.958588     -0.623305      3.705001
  C      -2.115095     -0.735379      2.818685
  N      -2.511574      0.301793      2.062841
  C      -3.528780      0.090392      1.187307
  N      -4.205936     -1.018998      0.973870
  C      -3.862678     -2.083925      1.757933
  C      -4.582315     -3.293427      1.605359
  C      -4.286229     -4.381104      2.399851
  C      -3.268926     -4.293703      3.377211
  C      -2.547593     -3.127329      3.540463
  C      -2.812716     -1.994281      2.730218
  C      -3.538268      0.351588      6.953054
  C      -4.722298      0.694520      7.811424
  C      -6.035902      0.499946      7.573222
  C      -6.637742     -0.168483      6.424756
  N      -5.849641     -0.909590      5.637395
  C      -6.433423     -1.554649      4.598056
  N      -7.710549     -1.562032      4.264862
  C      -8.539752     -0.798119      5.038514
  C      -9.915313     -0.737674      4.709014
  C     -10.767041      0.060974      5.441049
  C     -10.278066      0.826607      6.524677
  C      -8.944949      0.774570      6.877585
  C      -8.043637     -0.045439      6.152557
  H      -3.765101      6.170782      6.750213
  H      -4.015899      5.210532      8.213574
  H      -4.846141      3.281884      6.611727
  H      -6.099075      6.013165      5.902881
  H      -7.330273      1.256875      3.684775
  H     -11.258293      3.629594      3.489754
  H     -12.035177      5.873512      4.293510
  H     -10.471281      7.339260      5.566358
  H      -8.169864      6.592570      6.046058
  H       0.663103      2.223249      3.249414
  H      -1.115400      2.170015      3.207210
  H       0.664658      0.148209      4.719787
  H      -0.659723     -1.573850      4.146694
  H      -3.829831      0.963640      0.598879
  H      -5.374141     -3.325080      0.856249
  H      -4.847335     -5.309887      2.286962
  H      -3.055810     -5.155334      4.011324
  H      -1.783277     -3.083411      4.314649
  H      -3.208415     -0.687483      7.150216
  H      -3.810358      0.370832      5.890480
  H      -4.473053      1.221555      8.738502
  H      -6.729129      0.891047      8.318565
  H      -5.759998     -2.151776      3.977019
  H     -10.263002     -1.323105      3.857207
  H     -11.824590      0.115826      5.178308
  H     -10.961926      1.467108      7.083447
  H      -8.589961      1.383725      7.708421
  N      -3.105439      2.829778      4.812650
  N      -4.000439      2.834992      3.828001
  H      -5.804105      2.718131      4.591227
  H      -3.719824      2.160064      3.093736
  H      -4.122588      3.772081      3.424171
94
Coordinates from ORCA-job orca E -6255.903831709139
  N      -2.416262      4.509674      6.930729
  Mo     -1.888076      2.761500      6.155979
  N      -2.387987      1.291217      7.345845
  C      -1.652798      1.085716      8.594437
  C      -0.973412      2.379485      9.021508
  N      -0.374353      3.035690      7.833136
  C      -0.209798      4.500525      7.984928
  C      -1.574951      5.160051      7.933637
  C       0.886084      2.373027      7.400963
  C       1.089868      2.591471      5.907934
  N      -0.188848      2.435823      5.206455
  H      -1.450596      6.233499      7.701919
  H      -2.072776      5.116321      8.922342
  H       0.404903      4.844462      7.141754
  H       0.324089      4.745160      8.919165
  H       1.826977      1.858684      5.541961
  H       1.515728      3.589670      5.699487
  H       0.769989      1.297022      7.587825
  H       1.738849      2.738777      7.997845
  H      -2.337717      0.770344      9.400333
  H      -0.923939      0.261854      8.469862
  H      -1.726573      3.065247      9.430317
  H      -0.209322      2.202441      9.797180
  C      -3.767679      5.115162      6.936678
  C      -4.855476      4.304039      6.323381
  C      -5.938653      4.823613      5.672809
  C      -6.975221      4.063647      5.060868
  N      -6.703783      2.759946      4.674403
  C      -7.600909      2.012034      3.967748
  N      -8.811632      2.375942      3.677873
  C      -9.202288      3.641996      4.107352
  C     -10.514570      4.056944      3.838648
  C     -10.954067      5.318979      4.228254
  C     -10.083037      6.187034      4.904367
  C      -8.780090      5.797679      5.187188
  C      -8.305878      4.528073      4.789742
  C      -0.124977      1.715776      3.920167
  C      -0.119490      0.239867      4.182971
  C      -0.993895     -0.707605      3.786878
  C      -2.141216     -0.584948      2.896500
  N      -2.357287      0.587237      2.281028
  C      -3.371754      0.649728      1.385384
  N      -4.203047     -0.310262      1.032020
  C      -4.046181     -1.505999      1.677285
  C      -4.940518     -2.559684      1.369344
  C      -4.832105     -3.772309      2.016110
  C      -3.830057     -3.973152      2.992765
  C      -2.939008     -2.966273      3.305713
  C      -3.014408     -1.706888      2.654051
  C      -3.482847      0.338084      7.140749
  C      -4.669114      0.715655      7.980688
  C      -5.980782      0.492998      7.755907
  C      -6.576487     -0.225602      6.634935
  N      -5.774684     -0.951605      5.846674
  C      -6.350240     -1.630738      4.824316
  N      -7.631473     -1.686564      4.511434
  C      -8.475822     -0.942760      5.289296
  C      -9.857939     -0.937055      4.982706
  C     -10.726378     -0.161219      5.719774
  C     -10.248205      0.635662      6.785401
  C      -8.908394      0.637921      7.115389
  C      -7.989775     -0.157491      6.384905
  H      -3.730615      6.124469      6.487301
  H      -4.014136      5.269650      8.009457
  H      -4.809522      3.231519      6.531746
  H      -6.043059      5.911302      5.614478
  H      -7.228100      1.044992      3.625780
  H     -11.171042      3.362039      3.313186
  H     -11.976952      5.630990      4.013415
  H     -10.432276      7.171356      5.219714
  H      -8.123564      6.473386      5.736441
  H       0.792810      2.007929      3.376148
  H      -0.983048      1.995681      3.302844
  H       0.679672     -0.096660      4.853094
  H      -0.801695     -1.712856      4.161614
  H      -3.499598      1.618175      0.889131
  H      -5.711976     -2.372034      0.621755
  H      -5.526655     -4.580574      1.782391
  H      -3.762664     -4.934056      3.504737
  H      -2.185580     -3.151111      4.070100
  H      -3.145181     -0.683861      7.402810
  H      -3.756028      0.292957      6.081103
  H      -4.423297      1.283512      8.884290
  H      -6.676647      0.897802      8.491387
  H      -5.663336     -2.207830      4.196263
  H     -10.197942     -1.545955      4.144354
  H     -11.789426     -0.148761      5.474686
  H     -10.945909      1.257460      7.348097
  H      -8.562266      1.270265      7.932608
  N      -3.026729      2.620673      4.821097
  N      -3.907957      2.521851      3.819541
  H      -5.759351      2.414892      4.552967
  H      -3.605082      1.803601      3.140403
  H      -4.052752      3.420159      3.341845
94
Coordinates from ORCA-job orca E -6255.901828040788
  N      -2.450747      4.503545      6.973292
  Mo     -1.916703      2.780037      6.152190
  N      -2.399824      1.274553      7.303227
  C      -1.648535      1.032967      8.536377
  C      -0.966923      2.315897      8.993602
  N      -0.382441      3.010703      7.818314
  C      -0.232002      4.473173      8.013300
  C      -1.605613      5.125770      7.992633
  C       0.878775      2.372986      7.357039
  C       1.061834      2.636463      5.869567
  N      -0.223553      2.480134      5.180308
  H      -1.488091      6.206704      7.793977
  H      -2.097016      5.048617      8.982615
  H       0.373359      4.848384      7.176701
  H       0.307215      4.693875      8.950478
  H       1.804034      1.923234      5.476228
  H       1.471780      3.645604      5.682207
  H       0.775523      1.291119      7.515249
  H       1.734203      2.731192      7.954641
  H      -2.322368      0.690541      9.340587
  H      -0.918457      0.216080      8.377385
  H      -1.717740      2.986787      9.430554
  H      -0.194022      2.118791      9.755632
  C      -3.809409      5.099729      6.984570
  C      -4.891207      4.293785      6.344182
  C      -5.978438      4.824053      5.703822
  C      -7.024774      4.096314      5.058380
  N      -6.785554      2.810412      4.584992
  C      -7.710271      2.126877      3.845880
  N      -8.918199      2.526303      3.599682
  C      -9.276208      3.769483      4.112374
  C     -10.584060      4.223985      3.890722
  C     -10.992880      5.468230      4.361411
  C     -10.094742      6.277933      5.072931
  C      -8.795754      5.848068      5.310673
  C      -8.351667      4.596064      4.831239
  C      -0.154103      1.777218      3.882787
  C      -0.097841      0.300244      4.142596
  C      -0.929263     -0.692964      3.758058
  C      -2.075993     -0.665435      2.854816
  N      -2.341996      0.451570      2.161224
  C      -3.353610      0.406284      1.259805
  N      -4.137689     -0.611998      0.968077
  C      -3.928109     -1.753441      1.690621
  C      -4.769611     -2.866736      1.451231
  C      -4.607848     -4.026589      2.178476
  C      -3.603295     -4.113423      3.169290
  C      -2.763221     -3.046351      3.416354
  C      -2.894362     -1.839347      2.681369
  C      -3.496137      0.327877      7.075833
  C      -4.676339      0.679033      7.935421
  C      -5.990731      0.470173      7.712089
  C      -6.599719     -0.200203      6.568590
  N      -5.808906     -0.896932      5.743623
  C      -6.396176     -1.527639      4.697626
  N      -7.679929     -1.562735      4.392886
  C      -8.513780     -0.848525      5.209037
  C      -9.898026     -0.821915      4.913936
  C     -10.756160     -0.074236      5.690827
  C     -10.265167      0.672777      6.786179
  C      -8.922915      0.653639      7.105048
  C      -8.014639     -0.114307      6.333600
  H      -3.776282      6.118566      6.556348
  H      -4.063753      5.230239      8.058858
  H      -4.843577      3.218530      6.530524
  H      -6.085269      5.912736      5.688274
  H      -7.357126      1.180538      3.431086
  H     -11.261931      3.574058      3.335906
  H     -12.012638      5.811304      4.182542
  H     -10.419696      7.247924      5.451886
  H      -8.118117      6.477406      5.888494
  H       0.753127      2.099685      3.337809
  H      -1.021656      2.035585      3.271077
  H       0.713046      0.000481      4.815929
  H      -0.693696     -1.677401      4.162767
  H      -3.528333      1.333682      0.703316
  H      -5.544261     -2.766500      0.690393
  H      -5.261475     -4.881027      1.997475
  H      -3.493724     -5.033323      3.745088
  H      -2.007071     -3.141655      4.194475
  H      -3.158139     -0.702312      7.303589
  H      -3.775384      0.316215      6.016781
  H      -4.422743      1.214321      8.856520
  H      -6.678713      0.851139      8.467206
  H      -5.717145     -2.081037      4.040660
  H     -10.247888     -1.391862      4.052671
  H     -11.820906     -0.045389      5.455095
  H     -10.954826      1.273216      7.380892
  H      -8.566905      1.248335      7.945801
  N      -3.063046      2.687363      4.822817
  N      -3.947138      2.626578      3.830326
  H      -5.759489      2.637600      4.682084
  H      -3.693497      1.902008      3.140789
  H      -4.075893      3.535052      3.368183
94
Coordinates from ORCA-job orca E -6255.901250051666
  N      -2.463979      4.510156      7.048444
  Mo     -1.959953      2.819965      6.137996
  N      -2.436442      1.268763      7.229022
  C      -1.669520      0.972379      8.440803
  C      -0.973299      2.230274      8.943022
  N      -0.401011      2.971403      7.789634
  C      -0.230875      4.420120      8.046330
  C      -1.597006      5.080072      8.078699
  C       0.847279      2.346281      7.279722
  C       1.009535      2.670890      5.800932
  N      -0.286723      2.549643      5.126829
  H      -1.475127      6.168121      7.927191
  H      -2.071562      4.961013      9.072759
  H       0.363851      4.827106      7.216895
  H       0.325208      4.594756      8.983395
  H       1.740937      1.969789      5.367578
  H       1.423447      3.684317      5.647612
  H       0.737628      1.259558      7.393621
  H       1.715183      2.672289      7.877901
  H      -2.333469      0.597418      9.238511
  H      -0.944754      0.160895      8.236422
  H      -1.713223      2.886029      9.419762
  H      -0.190398      1.995717      9.684010
  C      -3.809722      5.125592      7.123164
  C      -4.914357      4.371241      6.471931
  C      -6.004041      4.954391      5.886520
  C      -7.053225      4.263722      5.218482
  N      -6.779148      3.008010      4.708514
  C      -7.671977      2.325133      3.936682
  N      -8.888242      2.706625      3.692126
  C      -9.283776      3.923757      4.245032
  C     -10.600900      4.353939      4.027820
  C     -11.043819      5.570131      4.539307
  C     -10.171701      6.376071      5.287927
  C      -8.864482      5.970206      5.522360
  C      -8.386805      4.746971      5.002314
  C      -0.236247      1.897312      3.798689
  C      -0.153218      0.415234      4.039125
  C      -0.933399     -0.633247      3.672096
  C      -2.074934     -0.763009      2.764993
  N      -2.452061      0.248498      1.965967
  C      -3.453153      0.010720      1.077862
  N      -4.130860     -1.103136      0.889873
  C      -3.807887     -2.139990      1.718243
  C      -4.529871     -3.351601      1.595862
  C      -4.252487     -4.410902      2.434157
  C      -3.248783     -4.293828      3.422776
  C      -2.524248     -3.125835      3.556105
  C      -2.774606     -2.020520      2.704967
  C      -3.541331      0.337931      6.973558
  C      -4.721635      0.675368      7.838848
  C      -6.036491      0.487678      7.598518
  C      -6.640813     -0.159036      6.437870
  N      -5.852568     -0.871927      5.624694
  C      -6.437099     -1.488851      4.568938
  N      -7.715760     -1.495814      4.242441
  C      -8.546030     -0.762630      5.044097
  C      -9.923610     -0.701956      4.723512
  C     -10.777113      0.067309      5.484359
  C     -10.288013      0.802098      6.589045
  C      -8.952590      0.749568      6.932880
  C      -8.049184     -0.040257      6.177701
  H      -3.770753      6.163745      6.744746
  H      -4.037334      5.206916      8.208229
  H      -4.878501      3.282181      6.600112
  H      -6.099040      6.043274      5.926493
  H      -7.284959      1.402871      3.491033
  H     -11.258033      3.708059      3.444052
  H     -12.070245      5.894435      4.363500
  H     -10.523986      7.323554      5.698157
  H      -8.207545      6.594514      6.128645
  H       0.667373      2.237791      3.258310
  H      -1.107831      2.167350      3.199744
  H       0.668221      0.147486      4.713368
  H      -0.633567     -1.581394      4.120017
  H      -3.728880      0.859655      0.442929
  H      -5.308041     -3.407028      0.834095
  H      -4.814480     -5.341461      2.343810
  H      -3.047802     -5.134252      4.088346
  H      -1.767107     -3.060052      4.336550
  H      -3.211341     -0.702383      7.164686
  H      -3.820678      0.363029      5.913603
  H      -4.468751      1.185860      8.774079
  H      -6.728022      0.867551      8.350886
  H      -5.762431     -2.060551      3.925790
  H     -10.271529     -1.263046      3.855658
  H     -11.836319      0.122456      5.228924
  H     -10.973545      1.419382      7.171207
  H      -8.597265      1.335442      7.780026
  N      -3.133475      2.776497      4.829410
  N      -4.034486      2.743261      3.852154
  H      -5.857438      2.594509      4.632209
  H      -3.750806      2.057786      3.133279
  H      -4.191133      3.667129      3.431533
94
Coordinates from ORCA-job orca E -6255.907599531604
  N      -2.455754      4.490876      6.988425
  Mo     -1.922422      2.766732      6.166540
  N      -2.379108      1.262444      7.329297
  C      -1.615103      1.036267      8.556632
  C      -0.940722      2.328383      8.999571
  N      -0.373841      3.021865      7.814965
  C      -0.229203      4.484571      8.002650
  C      -1.605353      5.123780      7.995026
  C       0.886355      2.390015      7.341816
  C       1.051471      2.646376      5.850933
  N      -0.239044      2.476563      5.176001
  H      -1.499965      6.205055      7.791577
  H      -2.084619      5.045441      8.990808
  H       0.364710      4.860952      7.158397
  H       0.317778      4.712629      8.933588
  H       1.796631      1.939515      5.451666
  H       1.448990      3.659153      5.656019
  H       0.791761      1.308428      7.507135
  H       1.746234      2.757130      7.927610
  H      -2.277491      0.691082      9.369056
  H      -0.877720      0.226514      8.394952
  H      -1.692990      2.995135      9.440355
  H      -0.158322      2.142317      9.754673
  C      -3.807505      5.094144      7.014654
  C      -4.899005      4.295617      6.391903
  C      -5.988739      4.836371      5.766344
  C      -7.043542      4.111588      5.141973
  N      -6.810173      2.808559      4.731570
  C      -7.732394      2.091786      4.025327
  N      -8.936954      2.489633      3.753858
  C      -9.290882      3.759879      4.203988
  C     -10.595561      4.210876      3.956920
  C     -10.998873      5.477587      4.369261
  C     -10.098686      6.313571      5.047643
  C      -8.803178      5.887321      5.310482
  C      -8.365125      4.612351      4.889454
  C      -0.175955      1.795698      3.866862
  C      -0.121906      0.315435      4.107338
  C      -0.958257     -0.674863      3.723084
  C      -2.124834     -0.646071      2.845040
  N      -2.420064      0.472736      2.165736
  C      -3.459537      0.426044      1.295472
  N      -4.246430     -0.595319      1.022021
  C      -4.004379     -1.740246      1.728733
  C      -4.843198     -2.859301      1.507119
  C      -4.648278     -4.023314      2.220085
  C      -3.611683     -4.108449      3.177620
  C      -2.773684     -3.035221      3.406221
  C      -2.939480     -1.824208      2.686282
  C      -3.468790      0.305671      7.110443
  C      -4.665066      0.679001      7.937468
  C      -5.975038      0.479310      7.679642
  C      -6.556707     -0.222173      6.539510
  N      -5.754710     -0.978651      5.780733
  C      -6.319568     -1.645698      4.744544
  N      -7.590738     -1.662671      4.390391
  C      -8.434121     -0.885447      5.134930
  C      -9.803494     -0.832703      4.779501
  C     -10.668586     -0.019718      5.479460
  C     -10.199599      0.767728      6.556134
  C      -8.872993      0.724183      6.933705
  C      -7.958175     -0.109018      6.241460
  H      -3.773670      6.111333      6.582706
  H      -4.047862      5.230054      8.091515
  H      -4.858625      3.219185      6.581106
  H      -6.083679      5.925996      5.740596
  H      -7.385091      1.118652      3.666314
  H     -11.275270      3.539965      3.429812
  H     -12.016029      5.817951      4.170922
  H     -10.419287      7.301705      5.380913
  H      -8.124247      6.538275      5.862252
  H       0.729263      2.124460      3.322427
  H      -1.045278      2.064883      3.261833
  H       0.698006      0.006283      4.765669
  H      -0.709543     -1.663369      4.109722
  H      -3.662623      1.358990      0.757219
  H      -5.642385     -2.760235      0.771819
  H      -5.299711     -4.882369      2.053097
  H      -3.474823     -5.031953      3.741848
  H      -1.989781     -3.129495      4.156416
  H      -3.131779     -0.719259      7.362580
  H      -3.734134      0.271308      6.047992
  H      -4.430990      1.235859      8.851029
  H      -6.681171      0.896909      8.397794
  H      -5.634276     -2.252267      4.145267
  H     -10.135372     -1.435358      3.933404
  H     -11.721130      0.029272      5.196482
  H     -10.893770      1.418490      7.089715
  H      -8.533279      1.350489      7.758101
  N      -3.089753      2.639512      4.856703
  N      -3.985666      2.543477      3.875676
  H      -5.826095      2.466071      4.690735
  H      -3.708360      1.817276      3.195323
  H      -4.150160      3.441154      3.404430
94
Coordinates from ORCA-job orca E -6255.907054123109
  N      -2.454712      4.485226      6.975507
  Mo     -1.906256      2.761275      6.164251
  N      -2.388710      1.260977      7.322681
  C      -1.637265      1.024785      8.556384
  C      -0.969397      2.312729      9.015730
  N      -0.385668      3.010382      7.841838
  C      -0.246274      4.473597      8.035575
  C      -1.623871      5.113594      8.002741
  C       0.883271      2.379512      7.388010
  C       1.072497      2.635998      5.899513
  N      -0.207262      2.464859      5.203473
  H      -1.514341      6.195821      7.806551
  H      -2.123551      5.030713      8.988169
  H       0.362551      4.851944      7.202922
  H       0.283706      4.700282      8.976658
  H       1.825088      1.930516      5.511926
  H       1.471874      3.649559      5.711921
  H       0.786309      1.298021      7.551801
  H       1.733797      2.746389      7.987370
  H      -2.309698      0.675818      9.359021
  H      -0.899058      0.215057      8.398529
  H      -1.727681      2.977642      9.448785
  H      -0.197946      2.122453      9.781000
  C      -3.809652      5.087517      6.970231
  C      -4.889567      4.288784      6.321739
  C      -5.964509      4.829501      5.671656
  C      -7.004114      4.099031      5.022352
  N      -6.767745      2.795097      4.611194
  C      -7.664290      2.093689      3.859191
  N      -8.853776      2.501275      3.543807
  C      -9.218749      3.764418      4.000395
  C     -10.511116      4.224833      3.709836
  C     -10.923386      5.489154      4.119929
  C     -10.044378      6.314572      4.837707
  C      -8.761059      5.879985      5.142309
  C      -8.314559      4.605989      4.727444
  C      -0.133201      1.773479      3.901171
  C      -0.107603      0.293349      4.145878
  C      -0.958841     -0.675120      3.739296
  C      -2.097677     -0.604717      2.827919
  N      -2.331754      0.531253      2.152623
  C      -3.331571      0.526230      1.236895
  N      -4.131224     -0.469901      0.912374
  C      -3.952171     -1.631135      1.611905
  C      -4.805569     -2.725285      1.330078
  C      -4.674068     -3.905128      2.031188
  C      -3.690035     -4.030718      3.038365
  C      -2.838252     -2.982940      3.326339
  C      -2.936837     -1.757538      2.617810
  C      -3.491855      0.319726      7.109824
  C      -4.655239      0.669729      7.993173
  C      -5.973325      0.457897      7.796586
  C      -6.602528     -0.205984      6.660827
  N      -5.819857     -0.858183      5.793378
  C      -6.423566     -1.486255      4.755710
  N      -7.716355     -1.564136      4.499926
  C      -8.543779     -0.900246      5.364089
  C      -9.939366     -0.926627      5.127966
  C     -10.793650     -0.231079      5.955799
  C     -10.287642      0.514907      7.045029
  C      -8.933342      0.546086      7.307215
  C      -8.027829     -0.168117      6.482490
  H      -3.766532      6.105051      6.539712
  H      -4.075161      5.223012      8.041234
  H      -4.857329      3.213270      6.511254
  H      -6.057817      5.919000      5.638913
  H      -7.308927      1.125198      3.500536
  H     -11.173658      3.563387      3.150175
  H     -11.930710      5.836701      3.887433
  H     -10.371920      7.301440      5.167520
  H      -8.098958      6.523227      5.722691
  H       0.783148      2.087172      3.366954
  H      -0.991561      2.050778      3.283425
  H       0.692239     -0.033062      4.820195
  H      -0.744950     -1.672703      4.123360
  H      -3.479414      1.470084      0.699616
  H      -5.565055     -2.594167      0.558841
  H      -5.337587     -4.744396      1.818339
  H      -3.605104     -4.965452      3.594036
  H      -2.096844     -3.109168      4.114072
  H      -3.151821     -0.710978      7.331180
  H      -3.788921      0.309551      6.055780
  H      -4.382429      1.191783      8.916367
  H      -6.646174      0.819611      8.574437
  H      -5.750477     -1.996646      4.059657
  H     -10.301843     -1.493968      4.270256
  H     -11.867672     -0.242229      5.765203
  H     -10.975555      1.074097      7.680527
  H      -8.566621      1.137352      8.145796
  N      -3.045932      2.650853      4.828932
  N      -3.915263      2.570990      3.823443
  H      -5.783227      2.515375      4.588324
  H      -3.624508      1.854358      3.138014
  H      -4.066968      3.476423      3.363801
94
Coordinates from ORCA-job orca E -6255.908456857842
  N      -2.463744      4.483729      7.009917
  Mo     -1.927063      2.766429      6.177434
  N      -2.383214      1.251713      7.327692
  C      -1.612882      1.009630      8.548919
  C      -0.939822      2.296056      9.006981
  N      -0.375345      3.004562      7.829170
  C      -0.237877      4.466292      8.035269
  C      -1.618205      5.103135      8.030641
  C       0.887312      2.383308      7.348452
  C       1.048110      2.656266      5.859615
  N      -0.242952      2.481737      5.186375
  H      -1.513601      6.187346      7.842797
  H      -2.102394      5.010181      9.022888
  H       0.357154      4.855413      7.197595
  H       0.305548      4.684705      8.970596
  H       1.797864      1.958821      5.452282
  H       1.437202      3.674172      5.673470
  H       0.797721      1.299916      7.503518
  H       1.746683      2.748472      7.936058
  H      -2.270858      0.651060      9.359062
  H      -0.873613      0.204565      8.372856
  H      -1.692665      2.956465      9.456237
  H      -0.156350      2.101907      9.758991
  C      -3.814880      5.094942      7.016168
  C      -4.904789      4.306727      6.370408
  C      -5.981087      4.859470      5.731353
  C      -7.030377      4.141495      5.086231
  N      -6.815995      2.828122      4.689251
  C      -7.727639      2.129959      3.952403
  N      -8.913596      2.551053      3.640802
  C      -9.255406      3.828277      4.078935
  C     -10.541875      4.304816      3.788477
  C     -10.932084      5.581129      4.182495
  C     -10.036787      6.402123      4.884790
  C      -8.759320      5.951121      5.190017
  C      -8.334531      4.665102      4.790036
  C      -0.179571      1.814041      3.870791
  C      -0.118528      0.331570      4.099107
  C      -0.947983     -0.659768      3.699525
  C      -2.104524     -0.631492      2.806213
  N      -2.383890      0.481056      2.109102
  C      -3.407952      0.428641      1.220886
  N      -4.192710     -0.593262      0.943853
  C      -3.966152     -1.731346      1.666259
  C      -4.800915     -2.852109      1.438111
  C      -4.621151     -4.009236      2.165857
  C      -3.605888     -4.085119      3.146773
  C      -2.772075     -3.010288      3.382507
  C      -2.920596     -1.807605      2.645457
  C      -3.477206      0.299550      7.109756
  C      -4.661276      0.652779      7.962882
  C      -5.975359      0.444857      7.733208
  C      -6.582015     -0.235082      6.593353
  N      -5.787420     -0.923120      5.764795
  C      -6.372825     -1.568497      4.727043
  N      -7.658263     -1.630608      4.435282
  C      -8.497260     -0.928942      5.256508
  C      -9.884934     -0.933881      4.976670
  C     -10.750272     -0.199848      5.758452
  C     -10.263261      0.563727      6.844139
  C      -8.917382      0.575424      7.148093
  C      -8.000839     -0.176825      6.370725
  H      -3.766920      6.113631      6.588737
  H      -4.072437      5.228649      8.089372
  H      -4.882734      3.231023      6.556045
  H      -6.064500      5.949673      5.703133
  H      -7.388242      1.150863      3.604871
  H     -11.217830      3.646000      3.241926
  H     -11.935114      5.941099      3.950327
  H     -10.347087      7.398454      5.202654
  H      -8.084794      6.591510      5.759032
  H       0.724528      2.150516      3.329443
  H      -1.049922      2.083641      3.267661
  H       0.698408      0.021014      4.760236
  H      -0.701798     -1.650016      4.083798
  H      -3.596254      1.355434      0.667112
  H      -5.585009     -2.759576      0.686131
  H      -5.269811     -4.869313      1.994285
  H      -3.482917     -5.002492      3.723828
  H      -2.005565     -3.096289      4.151515
  H      -3.134565     -0.727260      7.347015
  H      -3.756410      0.275909      6.051290
  H      -4.411728      1.185806      8.886384
  H      -6.665457      0.828649      8.484762
  H      -5.690836     -2.111945      4.066423
  H     -10.231865     -1.516636      4.122848
  H     -11.817919     -0.195296      5.534525
  H     -10.959256      1.151526      7.444039
  H      -8.565772      1.180885      7.982825
  N      -3.088476      2.670481      4.860701
  N      -3.972920      2.604082      3.871415
  H      -5.845573      2.482203      4.709232
  H      -3.679745      1.926788      3.149298
  H      -4.170061      3.522641      3.457627
94
Coordinates from ORCA-job orca E -6255.908925500017
  N      -2.464909      4.476292      7.008612
  Mo     -1.934280      2.744231      6.205354
  N      -2.368224      1.247070      7.386687
  C      -1.586634      1.035855      8.605584
  C      -0.915733      2.335436      9.030212
  N      -0.365550      3.022545      7.833179
  C      -0.231838      4.487802      8.010623
  C      -1.613530      5.116789      8.009508
  C       0.893386      2.396363      7.350320
  C       1.037319      2.643396      5.855779
  N      -0.259879      2.454027      5.200740
  H      -1.516386      6.197973      7.801844
  H      -2.087143      5.038283      9.008003
  H       0.352677      4.864624      7.160015
  H       0.319435      4.725748      8.936497
  H       1.785549      1.942786      5.450950
  H       1.419320      3.660003      5.649285
  H       0.808327      1.315672      7.525850
  H       1.758063      2.774586      7.921735
  H      -2.234863      0.689400      9.428750
  H      -0.843414      0.232307      8.438889
  H      -1.667531      3.001704      9.472547
  H      -0.124217      2.160726      9.778506
  C      -3.808179      5.098648      7.008232
  C      -4.906225      4.309843      6.383455
  C      -5.978671      4.865489      5.738293
  C      -7.044385      4.150624      5.125674
  N      -6.854116      2.820138      4.783022
  C      -7.785252      2.101350      4.093059
  N      -8.969511      2.527358      3.778807
  C      -9.284781      3.832454      4.156080
  C     -10.566358      4.316584      3.856593
  C     -10.931348      5.616420      4.194423
  C     -10.015207      6.453397      4.849546
  C      -8.742224      5.995037      5.163170
  C      -8.342349      4.685090      4.818063
  C      -0.207627      1.804975      3.876350
  C      -0.152955      0.319694      4.083326
  C      -0.989813     -0.660590      3.672801
  C      -2.160759     -0.609526      2.799190
  N      -2.455876      0.519208      2.134852
  C      -3.494873      0.484454      1.262370
  N      -4.279225     -0.534012      0.971217
  C      -4.035754     -1.688658      1.660531
  C      -4.866135     -2.809147      1.415040
  C      -4.667494     -3.983649      2.109607
  C      -3.637516     -4.077651      3.073815
  C      -2.807614     -3.003179      3.325237
  C      -2.975129     -1.783559      2.621635
  C      -3.453857      0.281382      7.189570
  C      -4.656681      0.668307      7.999564
  C      -5.964317      0.457324      7.737193
  C      -6.536182     -0.280709      6.615121
  N      -5.721691     -1.035999      5.868477
  C      -6.275467     -1.737081      4.849346
  N      -7.547239     -1.790811      4.501783
  C      -8.404479     -1.017217      5.234041
  C      -9.775848     -1.002406      4.882604
  C     -10.656489     -0.193503      5.567863
  C     -10.201252      0.627141      6.625596
  C      -8.872480      0.621977      6.998172
  C      -7.941272     -0.204997      6.320450
  H      -3.752128      6.107600      6.559440
  H      -4.059523      5.257266      8.079463
  H      -4.897878      3.236713      6.594620
  H      -6.045559      5.955414      5.684151
  H      -7.465485      1.100852      3.789159
  H     -11.259293      3.644068      3.349121
  H     -11.931025      5.982049      3.956182
  H     -10.305687      7.468409      5.124630
  H      -8.052089      6.649517      5.696236
  H       0.695018      2.144330      3.334265
  H      -1.079182      2.086983      3.280848
  H       0.670457     -0.005811      4.729205
  H      -0.740671     -1.660148      4.030550
  H      -3.693876      1.423055      0.732647
  H      -5.662081     -2.702739      0.677320
  H      -5.312830     -4.843697      1.925168
  H      -3.500115     -5.008766      3.625217
  H      -2.028690     -3.102161      4.080166
  H      -3.112705     -0.734465      7.472531
  H      -3.714024      0.214611      6.127526
  H      -4.431055      1.243175      8.904255
  H      -6.676319      0.889856      8.440429
  H      -5.579179     -2.339118      4.259024
  H     -10.097020     -1.631067      4.051409
  H     -11.710959     -0.174493      5.288434
  H     -10.908167      1.272454      7.148955
  H      -8.544687      1.273275      7.807798
  N      -3.111237      2.611151      4.905209
  N      -4.005007      2.517255      3.927518
  H      -5.898179      2.428004      4.800397
  H      -3.717437      1.820583      3.220782
  H      -4.216882      3.424515      3.495730
94
Coordinates from ORCA-job orca E -6255.909462783378
  N      -2.475669      4.466989      7.022445
  Mo     -1.942973      2.738316      6.215804
  N      -2.363703      1.233877      7.393502
  C      -1.575327      1.021577      8.607903
  C      -0.908643      2.322066      9.034383
  N      -0.366866      3.016461      7.837480
  C      -0.239978      4.481961      8.021401
  C      -1.624960      5.106031      8.025437
  C       0.892935      2.399051      7.345765
  C       1.027940      2.653342      5.851463
  N      -0.271821      2.458195      5.203221
  H      -1.532060      6.188430      7.822086
  H      -2.097026      5.021712      9.024248
  H       0.341144      4.865480      7.171499
  H       0.312182      4.717968      8.947285
  H       1.777772      1.958020      5.440351
  H       1.403402      3.672791      5.646292
  H       0.814234      1.317233      7.517068
  H       1.758659      2.779102      7.914292
  H      -2.218492      0.669181      9.432684
  H      -0.829015      0.222135      8.435021
  H      -1.661779      2.983188      9.482104
  H      -0.113342      2.148201      9.778876
  C      -3.817569      5.093426      7.011716
  C      -4.915089      4.306320      6.381244
  C      -5.980869      4.865596      5.727329
  C      -7.048613      4.156320      5.110228
  N      -6.882000      2.815475      4.788067
  C      -7.816134      2.107819      4.090100
  N      -8.984649      2.553951      3.748261
  C      -9.278496      3.869901      4.103312
  C     -10.543434      4.376620      3.772702
  C     -10.886666      5.688822      4.084461
  C      -9.964707      6.515825      4.743595
  C      -8.707872      6.035134      5.087505
  C      -8.330327      4.711625      4.770736
  C      -0.222240      1.820503      3.873616
  C      -0.148730      0.334117      4.066927
  C      -0.979755     -0.649002      3.652575
  C      -2.155826     -0.594440      2.786133
  N      -2.445581      0.535094      2.121179
  C      -3.487926      0.506046      1.252808
  N      -4.281563     -0.507142      0.968455
  C      -4.044909     -1.661641      1.660500
  C      -4.886560     -2.775501      1.423206
  C      -4.694625     -3.949382      2.120353
  C      -3.661199     -4.049395      3.080278
  C      -2.820977     -2.981456      3.324738
  C      -2.980232     -1.762910      2.616570
  C      -3.441129      0.259512      7.197919
  C      -4.641902      0.631075      8.017880
  C      -5.949730      0.411646      7.763968
  C      -6.525098     -0.313862      6.636264
  N      -5.708040     -1.034396      5.858714
  C      -6.263448     -1.719320      4.829878
  N      -7.539250     -1.788397      4.499757
  C      -8.399980     -1.051438      5.265448
  C      -9.776508     -1.052914      4.934356
  C     -10.661656     -0.279783      5.654186
  C     -10.206256      0.519330      6.728112
  C      -8.872359      0.529259      7.081204
  C      -7.935997     -0.260036      6.366762
  H      -3.754973      6.100962      6.560336
  H      -4.075301      5.256184      8.080880
  H      -4.915912      3.235633      6.598788
  H      -6.037550      5.955640      5.665111
  H      -7.513168      1.097263      3.805855
  H     -11.240887      3.711704      3.261521
  H     -11.873480      6.072069      3.821814
  H     -10.237622      7.541139      4.997362
  H      -8.013373      6.683488      5.622396
  H       0.672492      2.174067      3.327552
  H      -1.101532      2.097176      3.286706
  H       0.681097      0.011245      4.705761
  H      -0.723552     -1.650049      4.000372
  H      -3.681873      1.444870      0.721735
  H      -5.685138     -2.664672      0.689098
  H      -5.348212     -4.804343      1.941753
  H      -3.530501     -4.979528      3.634889
  H      -2.041883     -3.083646      4.078888
  H      -3.088467     -0.752616      7.479428
  H      -3.705314      0.190466      6.137170
  H      -4.413787      1.194902      8.928850
  H      -6.659149      0.823499      8.482071
  H      -5.564082     -2.291584      4.213462
  H     -10.098292     -1.664651      4.090926
  H     -11.720109     -0.272462      5.390065
  H     -10.917104      1.136581      7.279098
  H      -8.544765      1.164639      7.903560
  N      -3.122708      2.613176      4.917634
  N      -4.013899      2.530217      3.938307
  H      -5.930745      2.419328      4.831218
  H      -3.716231      1.865689      3.206101
  H      -4.252877      3.446392      3.541664
94
Coordinates from ORCA-job orca E -6255.909933749950
  N      -2.501698      4.448159      7.043718
  Mo     -1.967193      2.719874      6.244409
  N      -2.359426      1.213865      7.430666
  C      -1.553951      1.012628      8.635306
  C      -0.894174      2.320079      9.049140
  N      -0.374180      3.016632      7.843778
  C      -0.259190      4.483887      8.023878
  C      -1.649667      5.094666      8.040716
  C       0.884643      2.410386      7.336520
  C       0.998883      2.665084      5.840896
  N      -0.307147      2.457400      5.211047
  H      -1.569095      6.178041      7.837610
  H      -2.112963      5.004653      9.043164
  H       0.308928      4.871616      7.167139
  H       0.300146      4.727118      8.943604
  H       1.749585      1.976207      5.420398
  H       1.362836      3.687830      5.630456
  H       0.816894      1.328017      7.509305
  H       1.754497      2.797621      7.893767
  H      -2.184208      0.657470      9.469084
  H      -0.802441      0.219252      8.456198
  H      -1.648007      2.975417      9.504089
  H      -0.088010      2.156198      9.784138
  C      -3.840735      5.077894      7.022784
  C      -4.936079      4.288623      6.392514
  C      -5.989821      4.851461      5.719988
  C      -7.063995      4.151641      5.103546
  N      -6.929522      2.799355      4.810662
  C      -7.872693      2.102296      4.113397
  N      -9.023024      2.571519      3.743216
  C      -9.284877      3.902974      4.062943
  C     -10.528894      4.436415      3.697001
  C     -10.841311      5.764456      3.971923
  C      -9.908128      6.580867      4.628227
  C      -8.671325      6.073931      5.005617
  C      -8.324877      4.733185      4.727553
  C      -0.268725      1.840035      3.871791
  C      -0.167313      0.352405      4.040159
  C      -0.985693     -0.637718      3.617920
  C      -2.168137     -0.589292      2.760646
  N      -2.477418      0.544838      2.112419
  C      -3.514734      0.508740      1.237946
  N      -4.285772     -0.515887      0.933411
  C      -4.031443     -1.675633      1.610865
  C      -4.847957     -2.802862      1.350287
  C      -4.635115     -3.983953      2.028893
  C      -3.607814     -4.077081      2.996199
  C      -2.793053     -2.995189      3.265025
  C      -2.970987     -1.769975      2.572375
  C      -3.426860      0.227295      7.250958
  C      -4.622294      0.594692      8.080667
  C      -5.931271      0.375500      7.833346
  C      -6.510015     -0.333822      6.697836
  N      -5.695367     -1.041452      5.906286
  C      -6.252606     -1.704209      4.864518
  N      -7.528962     -1.762146      4.532685
  C      -8.387320     -1.038262      5.313786
  C      -9.763551     -1.024092      4.980870
  C     -10.644986     -0.260557      5.715616
  C     -10.186972      0.510715      6.808691
  C      -8.853806      0.504359      7.164220
  C      -7.920870     -0.273018      6.432469
  H      -3.773047      6.081215      6.562502
  H      -4.103315      5.251405      8.089211
  H      -4.948216      3.221623      6.627971
  H      -6.028999      5.940756      5.639395
  H      -7.595399      1.077462      3.859060
  H     -11.235220      3.778854      3.188483
  H     -11.812161      6.168321      3.682188
  H     -10.156102      7.619221      4.852810
  H      -7.968809      6.716767      5.536654
  H       0.612613      2.215215      3.318385
  H      -1.160159      2.112344      3.301077
  H       0.675853      0.033422      4.663253
  H      -0.707513     -1.640125      3.943980
  H      -3.723552      1.452002      0.720597
  H      -5.643573     -2.697114      0.612303
  H      -5.268959     -4.849548      1.831584
  H      -3.463109     -5.012123      3.538950
  H      -2.022407     -3.090219      4.028732
  H      -3.061937     -0.778039      7.539795
  H      -3.697686      0.144766      6.192538
  H      -4.387578      1.153713      8.992892
  H      -6.638017      0.776907      8.560065
  H      -5.554244     -2.265484      4.236730
  H     -10.087823     -1.615411      4.123919
  H     -11.702617     -0.239816      5.449149
  H     -10.895040      1.119933      7.371972
  H      -8.523254      1.119312      8.001019
  N      -3.161768      2.582487      4.960925
  N      -4.054916      2.495462      3.985744
  H      -5.997615      2.383731      4.908385
  H      -3.744514      1.856410      3.235428
  H      -4.331840      3.412891      3.618040
94
Coordinates from ORCA-job orca E -6255.910505784414
  N      -2.526217      4.424633      7.071855
  Mo     -1.981642      2.705158      6.267369
  N      -2.343486      1.187241      7.448722
  C      -1.522236      0.991292      8.643344
  C      -0.875504      2.305673      9.056159
  N      -0.378056      3.015712      7.849008
  C      -0.279899      4.483300      8.036292
  C      -1.677208      5.074532      8.068824
  C       0.882283      2.428007      7.324043
  C       0.978579      2.693368      5.829232
  N      -0.331492      2.475892      5.213137
  H      -1.613291      6.160571      7.874789
  H      -2.132483      4.969036      9.073433
  H       0.274350      4.883183      7.176060
  H       0.284698      4.729381      8.952038
  H       1.732150      2.015362      5.396178
  H       1.330078      3.721294      5.622005
  H       0.828041      1.343776      7.490247
  H       1.753877      2.820701      7.874771
  H      -2.139011      0.624121      9.482140
  H      -0.762137      0.208693      8.452864
  H      -1.633163      2.948534      9.522451
  H      -0.059034      2.149648      9.781394
  C      -3.865109      5.052377      7.048658
  C      -4.955447      4.265415      6.409655
  C      -5.993346      4.837500      5.718001
  C      -7.072258      4.155004      5.092371
  N      -6.971268      2.794496      4.830847
  C      -7.917748      2.108580      4.127627
  N      -9.045111      2.601735      3.719707
  C      -9.275825      3.946406      4.005655
  C     -10.495097      4.506301      3.597681
  C     -10.777193      5.847781      3.837638
  C      -9.837355      6.651577      4.500108
  C      -8.624401      6.118842      4.917391
  C      -8.308327      4.763476      4.675544
  C      -0.301911      1.883694      3.861911
  C      -0.187624      0.394156      4.002854
  C      -1.004555     -0.597573      3.580291
  C      -2.200594     -0.554920      2.742577
  N      -2.535433      0.580042      2.108168
  C      -3.586094      0.536602      1.249271
  N      -4.350977     -0.494509      0.952722
  C      -4.075596     -1.653749      1.623270
  C      -4.890411     -2.785393      1.378017
  C      -4.656270     -3.966378      2.049907
  C      -3.608371     -4.054727      2.995301
  C      -2.795448     -2.967840      3.249766
  C      -2.995936     -1.742189      2.563719
  C      -3.397780      0.186614      7.273000
  C      -4.589675      0.535038      8.115760
  C      -5.898357      0.306983      7.874298
  C      -6.477137     -0.391674      6.731634
  N      -5.664816     -1.096673      5.935075
  C      -6.223421     -1.747249      4.886473
  N      -7.499698     -1.794893      4.551134
  C      -8.355597     -1.074051      5.337863
  C      -9.731369     -1.048490      5.002852
  C     -10.609638     -0.287429      5.744090
  C     -10.149709      0.468163      6.847356
  C      -8.817361      0.449702      7.205628
  C      -7.887375     -0.324033      6.466146
  H      -3.796216      6.056867      6.590944
  H      -4.133010      5.223718      8.114211
  H      -4.976726      3.199132      6.652444
  H      -6.012494      5.926188      5.626801
  H      -7.665336      1.070689      3.903586
  H     -11.206884      3.857556      3.085380
  H     -11.729053      6.271952      3.515650
  H     -10.061059      7.700947      4.697448
  H      -7.917641      6.754644      5.451218
  H       0.571714      2.274569      3.306873
  H      -1.199913      2.161381      3.304454
  H       0.666137      0.072591      4.610032
  H      -0.712450     -1.600529      3.892494
  H      -3.812755      1.480647      0.740966
  H      -5.701764     -2.683208      0.656810
  H      -5.288035     -4.835890      1.863266
  H      -3.446031     -4.989715      3.533216
  H      -2.010361     -3.058442      3.999308
  H      -3.017148     -0.814990      7.553893
  H      -3.676119      0.105075      6.216464
  H      -4.351738      1.087023      9.031396
  H      -6.605098      0.694193      8.608731
  H      -5.526546     -2.307494      4.255516
  H     -10.057665     -1.628639      4.139009
  H     -11.666352     -0.256614      5.474968
  H     -10.855550      1.074949      7.416053
  H      -8.484372      1.052110      8.050572
  N      -3.188469      2.556899      4.996066
  N      -4.079118      2.464947      4.020863
  H      -6.051782      2.354101      4.952055
  H      -3.750730      1.843644      3.261677
  H      -4.387182      3.380366      3.673339
94
Coordinates from ORCA-job orca E -6255.911083936844
  N      -2.549992      4.403990      7.099147
  Mo     -1.993698      2.692652      6.291827
  N      -2.320951      1.162883      7.468592
  C      -1.480266      0.972307      8.651097
  C      -0.847653      2.294772      9.062560
  N      -0.378161      3.020067      7.852487
  C      -0.299039      4.488049      8.047358
  C      -1.704005      5.058301      8.096450
  C       0.883448      2.453231      7.306822
  C       0.957113      2.728720      5.811972
  N      -0.357759      2.497220      5.211401
  H      -1.657995      6.146775      7.911711
  H      -2.150592      4.937046      9.103157
  H       0.239315      4.900167      7.182798
  H       0.272156      4.737774      8.957955
  H       1.714536      2.063496      5.365722
  H       1.293383      3.762380      5.606951
  H       0.845980      1.367309      7.466635
  H       1.756906      2.853811      7.848848
  H      -2.079299      0.590989      9.496425
  H      -0.711288      0.202388      8.445559
  H      -1.608171      2.923162      9.543891
  H      -0.018216      2.147824      9.774778
  C      -3.892064      5.027559      7.074547
  C      -4.979179      4.243442      6.425864
  C      -5.996270      4.825120      5.710266
  C      -7.082077      4.159884      5.081751
  N      -7.012806      2.793163      4.854320
  C      -7.966922      2.113694      4.156056
  N      -9.075665      2.625264      3.720158
  C      -9.275719      3.981377      3.971489
  C     -10.474629      4.561899      3.531882
  C     -10.727194      5.914580      3.736994
  C      -9.777719      6.709738      4.396263
  C      -8.584519      6.157136      4.843189
  C      -8.297528      4.789952      4.635566
  C      -0.338144      1.916803      3.854086
  C      -0.215045      0.426875      3.979981
  C      -1.032545     -0.566026      3.561189
  C      -2.238806     -0.528236      2.739359
  N      -2.594394      0.608487      2.119149
  C      -3.657469      0.561855      1.275185
  N      -4.420547     -0.471935      0.987306
  C      -4.128658     -1.632020      1.649792
  C      -4.948404     -2.763203      1.421362
  C      -4.698406     -3.945435      2.085255
  C      -3.625964     -4.036286      3.002096
  C      -2.807368     -2.949878      3.239181
  C      -3.028428     -1.720536      2.565896
  C      -3.362672      0.147926      7.294924
  C      -4.553622      0.473811      8.147299
  C      -5.860821      0.237570      7.904699
  C      -6.434627     -0.454218      6.753774
  N      -5.624123     -1.173374      5.967539
  C      -6.180224     -1.817120      4.913424
  N      -7.452708     -1.844886      4.562005
  C      -8.306437     -1.109356      5.337106
  C      -9.678019     -1.065063      4.986757
  C     -10.553420     -0.290181      5.716659
  C     -10.095389      0.460978      6.823650
  C      -8.767479      0.424057      7.196977
  C      -7.840452     -0.365426      6.470153
  H      -3.823128      6.033483      6.619818
  H      -4.164935      5.196223      8.139299
  H      -5.013790      3.178824      6.676969
  H      -5.992084      5.912589      5.605150
  H      -7.739345      1.064029      3.961519
  H     -11.194514      3.918879      3.023771
  H     -11.663356      6.354313      3.390867
  H      -9.978343      7.768259      4.567735
  H      -7.871335      6.788796      5.373294
  H       0.527169      2.317616      3.293056
  H      -1.242623      2.196611      3.308536
  H       0.646646      0.105119      4.575736
  H      -0.731536     -1.568693      3.866139
  H      -3.895598      1.506572      0.773479
  H      -5.776993     -2.659099      0.720283
  H      -5.333770     -4.814957      1.911197
  H      -3.446905     -4.973561      3.530634
  H      -2.000874     -3.044826      3.965102
  H      -2.966892     -0.851546      7.563072
  H      -3.648761      0.072584      6.240693
  H      -4.316042      1.017522      9.067848
  H      -6.571078      0.613693      8.641225
  H      -5.484745     -2.391152      4.293137
  H     -10.003167     -1.642213      4.120494
  H     -11.606289     -0.244322      5.434952
  H     -10.799167      1.078448      7.383321
  H      -8.435061      1.021125      8.045484
  N      -3.214917      2.530983      5.034792
  N      -4.105048      2.435560      4.060632
  H      -6.118480      2.321526      4.996850
  H      -3.754939      1.834324      3.293176
  H      -4.449578      3.346470      3.736469
94
Coordinates from ORCA-job orca E -6255.911377701291
  N      -2.581295      4.383257      7.136749
  Mo     -2.017066      2.681848      6.318900
  N      -2.300974      1.138350      7.489634
  C      -1.436462      0.952776      8.656155
  C      -0.816114      2.282400      9.064548
  N      -0.380553      3.023717      7.850685
  C      -0.319303      4.491302      8.055449
  C      -1.731732      5.041000      8.129624
  C       0.878968      2.479570      7.277255
  C       0.921421      2.769011      5.783313
  N      -0.400912      2.523387      5.204376
  H      -1.704030      6.131540      7.954073
  H      -2.163327      4.904262      9.140834
  H       0.198857      4.916768      7.185013
  H       0.263204      4.742677      8.958302
  H       1.680305      2.118160      5.318625
  H       1.240227      3.808786      5.581023
  H       0.859961      1.391879      7.427815
  H       1.756364      2.887771      7.807071
  H      -2.013700      0.557053      9.509968
  H      -0.660008      0.196005      8.431613
  H      -1.576787      2.895454      9.565285
  H       0.029218      2.143942      9.759490
  C      -3.927437      5.000623      7.120100
  C      -5.013888      4.218440      6.466470
  C      -6.011528      4.808875      5.730387
  C      -7.101493      4.162994      5.090930
  N      -7.074663      2.789099      4.902897
  C      -8.033876      2.122619      4.199454
  N      -9.112173      2.659635      3.719843
  C      -9.272220      4.027596      3.931434
  C     -10.439899      4.635750      3.446616
  C     -10.652793      6.000407      3.611679
  C      -9.694490      6.780553      4.276040
  C      -8.531890      6.200809      4.766992
  C      -8.285080      4.820663      4.600386
  C      -0.396697      1.955377      3.841480
  C      -0.253627      0.466263      3.952487
  C      -1.064450     -0.534433      3.539651
  C      -2.284444     -0.509987      2.738301
  N      -2.673798      0.626680      2.138681
  C      -3.747133      0.567276      1.307909
  N      -4.491120     -0.478898      1.017209
  C      -4.165764     -1.640395      1.661367
  C      -4.965123     -2.785437      1.430551
  C      -4.680745     -3.970217      2.075825
  C      -3.592154     -4.049937      2.974400
  C      -2.792564     -2.949841      3.212534
  C      -3.050308     -1.716847      2.559617
  C      -3.330137      0.108876      7.321933
  C      -4.518056      0.416075      8.185058
  C      -5.824763      0.177806      7.942478
  C      -6.396964     -0.505855      6.785318
  N      -5.590201     -1.240568      6.009880
  C      -6.145629     -1.878079      4.951690
  N      -7.414036     -1.885079      4.585545
  C      -8.263676     -1.132570      5.348422
  C      -9.630375     -1.066872      4.982403
  C     -10.500593     -0.274089      5.698930
  C     -10.042352      0.474544      6.807492
  C      -8.719446      0.416652      7.196101
  C      -7.797839     -0.392772      6.484087
  H      -3.862130      6.008744      6.669789
  H      -4.198937      5.163531      8.185953
  H      -5.058456      3.155912      6.724134
  H      -5.982751      5.894881      5.613518
  H      -7.837600      1.061054      4.037812
  H     -11.167554      4.003558      2.936050
  H     -11.564739      6.461352      3.230368
  H      -9.864093      7.848953      4.416826
  H      -7.812412      6.823045      5.299752
  H       0.454285      2.371788      3.270098
  H      -1.312716      2.230666      3.313241
  H       0.622269      0.151192      4.530795
  H      -0.742571     -1.534900      3.830408
  H      -4.011451      1.512790      0.821245
  H      -5.806436     -2.689585      0.743623
  H      -5.300981     -4.850410      1.900889
  H      -3.384395     -4.989856      3.487478
  H      -1.971618     -3.037916      3.922969
  H      -2.919048     -0.887250      7.580056
  H      -3.625814      0.036441      6.270192
  H      -4.278632      0.951430      9.109978
  H      -6.536108      0.546620      8.681521
  H      -5.453481     -2.466516      4.341922
  H      -9.955613     -1.642092      4.114923
  H     -11.549196     -0.211546      5.404834
  H     -10.741989      1.106254      7.356347
  H      -8.386234      1.010842      8.046059
  N      -3.259077      2.508555      5.083253
  N      -4.156437      2.409954      4.117669
  H      -6.191288      2.269041      5.092797
  H      -3.794754      1.838398      3.332849
  H      -4.543069      3.314902      3.826291
94
Coordinates from ORCA-job orca E -6255.912130706542
  N      -2.586652      4.388713      7.143153
  Mo     -2.030454      2.683823      6.328757
  N      -2.302577      1.139986      7.502573
  C      -1.429870      0.957488      8.663285
  C      -0.808118      2.288199      9.064863
  N      -0.383457      3.028288      7.846599
  C      -0.320797      4.496029      8.049778
  C      -1.732441      5.045892      8.132136
  C       0.871646      2.484847      7.263175
  C       0.902495      2.774242      5.769064
  N      -0.424010      2.527779      5.200281
  H      -1.705884      6.136478      7.957021
  H      -2.158555      4.908176      9.145435
  H       0.191739      4.920615      7.175555
  H       0.267500      4.747895      8.948661
  H       1.658052      2.123158      5.299356
  H       1.219722      3.813835      5.563841
  H       0.854273      1.397082      7.413476
  H       1.752913      2.893305      7.786344
  H      -2.000113      0.562084      9.521931
  H      -0.653960      0.201617      8.434082
  H      -1.565517      2.900654      9.571432
  H       0.043341      2.152072      9.752684
  C      -3.929048      5.013485      7.127776
  C      -5.021666      4.238286      6.476947
  C      -6.010002      4.836274      5.734511
  C      -7.111912      4.203244      5.103266
  N      -7.107484      2.827332      4.923125
  C      -8.080402      2.172356      4.227107
  N      -9.151818      2.724188      3.748676
  C      -9.287634      4.096469      3.949825
  C     -10.446540      4.720803      3.464333
  C     -10.635703      6.090103      3.619688
  C      -9.661949      6.858801      4.274917
  C      -8.507731      6.262907      4.766561
  C      -8.285184      4.877565      4.609882
  C      -0.429275      1.961874      3.836921
  C      -0.281773      0.473267      3.947765
  C      -1.089990     -0.532070      3.541323
  C      -2.315637     -0.518173      2.748309
  N      -2.723883      0.615635      2.156301
  C      -3.799423      0.544440      1.328834
  N      -4.528030     -0.511469      1.034356
  C      -4.182522     -1.671614      1.670445
  C      -4.962271     -2.828769      1.432665
  C      -4.655166     -4.013364      2.067943
  C      -3.563730     -4.080238      2.964336
  C      -2.783735     -2.967661      3.209660
  C      -3.063743     -1.735244      2.565340
  C      -3.323947      0.102256      7.338854
  C      -4.518058      0.409307      8.193447
  C      -5.821073      0.159967      7.943884
  C      -6.376279     -0.547083      6.792983
  N      -5.558790     -1.303029      6.050404
  C      -6.098434     -1.966081      4.999790
  N      -7.360525     -1.979677      4.612753
  C      -8.220637     -1.206033      5.341883
  C      -9.580745     -1.145508      4.950752
  C     -10.460034     -0.330681      5.630809
  C     -10.018040      0.445060      6.727387
  C      -8.702256      0.392457      7.140517
  C      -7.771522     -0.438065      6.465554
  H      -3.857933      6.020492      6.676089
  H      -4.197408      5.179120      8.193791
  H      -5.080898      3.178957      6.744749
  H      -5.964078      5.920645      5.608543
  H      -7.903523      1.106220      4.073292
  H     -11.186611      4.097102      2.961100
  H     -11.540966      6.563642      3.237767
  H      -9.812847      7.930979      4.408357
  H      -7.776360      6.877022      5.292596
  H       0.417233      2.379971      3.260267
  H      -1.349087      2.236783      3.315034
  H       0.600041      0.162257      4.519298
  H      -0.757995     -1.530225      3.828536
  H      -4.080922      1.488980      0.850027
  H      -5.806473     -2.742574      0.747995
  H      -5.260529     -4.902907      1.888151
  H      -3.338712     -5.019822      3.470777
  H      -1.960888     -3.045579      3.919148
  H      -2.906667     -0.888324      7.607608
  H      -3.614251      0.017944      6.285841
  H      -4.287588      0.954983      9.114647
  H      -6.541850      0.533195      8.671787
  H      -5.397811     -2.570513      4.416538
  H      -9.893250     -1.742143      4.093058
  H     -11.503159     -0.272143      5.316960
  H     -10.724577      1.093485      7.247193
  H      -8.381045      1.007611      7.980399
  N      -3.281679      2.509497      5.101921
  N      -4.176319      2.411188      4.134131
  H      -6.237054      2.316517      5.096090
  H      -3.810916      1.844597      3.347358
  H      -4.568747      3.315951      3.849656
94
Coordinates from ORCA-job orca E -6255.912737012409
  N      -2.608747      4.385700      7.165972
  Mo     -2.058781      2.681311      6.346115
  N      -2.293955      1.130044      7.519173
  C      -1.402119      0.952149      8.665901
  C      -0.783719      2.286654      9.058959
  N      -0.388316      3.033348      7.834878
  C      -0.331083      4.500602      8.042490
  C      -1.744922      5.042968      8.147045
  C       0.859870      2.501492      7.226211
  C       0.861622      2.799002      5.733399
  N      -0.472828      2.544267      5.185313
  H      -1.726497      6.134264      7.975671
  H      -2.156353      4.898548      9.165291
  H       0.166084      4.930752      7.162116
  H       0.269639      4.751681      8.933204
  H       1.614069      2.155573      5.248521
  H       1.167315      3.841661      5.527371
  H       0.853295      1.412791      7.370259
  H       1.747019      2.913929      7.736139
  H      -1.954779      0.551018      9.533342
  H      -0.624455      0.202742      8.422391
  H      -1.536139      2.890909      9.582838
  H       0.082307      2.156048      9.729345
  C      -3.950565      5.013088      7.162768
  C      -5.051486      4.245996      6.515700
  C      -6.023048      4.853011      5.759485
  C      -7.137071      4.239008      5.131197
  N      -7.170300      2.858760      4.977244
  C      -8.161381      2.217796      4.293044
  N      -9.214912      2.791598      3.801241
  C      -9.310564      4.171838      3.971525
  C     -10.450027      4.819570      3.471018
  C     -10.599839      6.196599      3.598779
  C      -9.605957      6.949926      4.241451
  C      -8.470578      6.330808      4.748409
  C      -8.288494      4.937008      4.619848
  C      -0.494361      1.975833      3.823998
  C      -0.323600      0.490280      3.937233
  C      -1.120063     -0.529110      3.544203
  C      -2.357380     -0.537429      2.768419
  N      -2.806362      0.591649      2.198011
  C      -3.892181      0.500046      1.385830
  N      -4.593380     -0.572929      1.086642
  C      -4.204271     -1.730998      1.700350
  C      -4.950088     -2.908702      1.453985
  C      -4.597015     -4.092342      2.066678
  C      -3.493158     -4.137522      2.949470
  C      -2.746306     -3.004351      3.202917
  C      -3.072383     -1.772835      2.579568
  C      -3.301803      0.077663      7.362602
  C      -4.502669      0.379211      8.209744
  C      -5.802051      0.128133      7.946027
  C      -6.338989     -0.585241      6.791136
  N      -5.514463     -1.366143      6.083930
  C      -6.037743     -2.038364      5.030434
  N      -7.288533     -2.037461      4.609412
  C      -8.154606     -1.237476      5.301773
  C      -9.503314     -1.163121      4.874408
  C     -10.388110     -0.325981      5.519957
  C      -9.962882      0.459572      6.616239
  C      -8.658604      0.394842      7.063389
  C      -7.723098     -0.458992      6.424910
  H      -3.878072      6.021032      6.713882
  H      -4.210349      5.174816      8.231107
  H      -5.130177      3.190693      6.795991
  H      -5.950136      5.934383      5.620044
  H      -8.019275      1.142462      4.167675
  H     -11.207042      4.207416      2.978869
  H     -11.490265      6.688340      3.205121
  H      -9.726323      8.028391      4.353543
  H      -7.723434      6.933760      5.265112
  H       0.336561      2.404228      3.232680
  H      -1.426574      2.237663      3.317457
  H       0.572275      0.195195      4.495219
  H      -0.765545     -1.520862      3.825867
  H      -4.208346      1.441999      0.923892
  H      -5.805109     -2.838997      0.781053
  H      -5.176708     -4.997726      1.881502
  H      -3.232911     -5.076598      3.439731
  H      -1.913591     -3.065890      3.902391
  H      -2.872228     -0.904830      7.640049
  H      -3.588993     -0.018725      6.309007
  H      -4.282011      0.925602      9.132974
  H      -6.533422      0.501348      8.663905
  H      -5.332746     -2.664212      4.476579
  H      -9.802686     -1.768785      4.018346
  H     -11.422115     -0.257787      5.179095
  H     -10.672645      1.126515      7.107388
  H      -8.349257      1.018872      7.901750
  N      -3.331404      2.497927      5.141873
  N      -4.237239      2.398127      4.185660
  H      -6.318813      2.335181      5.181318
  H      -3.878269      1.845976      3.385867
  H      -4.650227      3.300278      3.922153
94
Coordinates from ORCA-job orca E -6255.913325173455
  N      -2.641003      4.371324      7.191246
  Mo     -2.089206      2.669945      6.364554
  N      -2.284359      1.109633      7.534025
  C      -1.375471      0.938313      8.668182
  C      -0.767251      2.278513      9.056848
  N      -0.400574      3.035875      7.830466
  C      -0.355328      4.502242      8.045948
  C      -1.773599      5.030263      8.168717
  C       0.844369      2.522035      7.199926
  C       0.820083      2.830183      5.709509
  N      -0.518763      2.561252      5.177847
  H      -1.767051      6.122567      8.003118
  H      -2.173104      4.875635      9.190079
  H       0.127762      4.942367      7.162741
  H       0.253171      4.753233      8.931342
  H       1.573772      2.199673      5.209837
  H       1.108810      3.878059      5.506170
  H       0.852756      1.432329      7.336138
  H       1.733873      2.941749      7.699701
  H      -1.911750      0.528574      9.541899
  H      -0.592826      0.198366      8.411713
  H      -1.518424      2.870590      9.596372
  H       0.111259      2.155924      9.712361
  C      -3.982427      4.999842      7.193444
  C      -5.086854      4.241457      6.542381
  C      -6.034926      4.859188      5.765175
  C      -7.158111      4.266661      5.132683
  N      -7.236403      2.883430      5.012411
  C      -8.245105      2.258242      4.338622
  N      -9.272242      2.855853      3.820738
  C      -9.319085      4.243662      3.948133
  C     -10.428232      4.917050      3.415129
  C     -10.529731      6.301688      3.502624
  C      -9.517502      7.037101      4.137105
  C      -8.411258      6.392553      4.675957
  C      -8.278222      4.990138      4.588168
  C      -0.549670      1.997603      3.815268
  C      -0.346680      0.515822      3.918902
  C      -1.126381     -0.516992      3.529313
  C      -2.373635     -0.543346      2.768597
  N      -2.861388      0.583232      2.226551
  C      -3.958943      0.477356      1.432325
  N      -4.636225     -0.608495      1.124518
  C      -4.205648     -1.766720      1.708606
  C      -4.923668     -2.959650      1.452416
  C      -4.529635     -4.143611      2.038456
  C      -3.412411     -4.174333      2.905162
  C      -2.692174     -3.026252      3.167658
  C      -3.059409     -1.793640      2.569614
  C      -3.275187      0.039723      7.384138
  C      -4.476968      0.325024      8.235799
  C      -5.775841      0.072818      7.970819
  C      -6.313316     -0.620936      6.804461
  N      -5.491864     -1.396301      6.087900
  C      -6.017828     -2.048483      5.022481
  N      -7.266915     -2.031523      4.597874
  C      -8.129689     -1.238474      5.301888
  C      -9.479377     -1.154329      4.878168
  C     -10.364590     -0.334375      5.545910
  C      -9.938095      0.424890      6.659964
  C      -8.632001      0.353053      7.101079
  C      -7.696614     -0.483898      6.440363
  H      -3.906432      6.009594      6.749409
  H      -4.240720      5.155496      8.262917
  H      -5.187963      3.191142      6.835533
  H      -5.931280      5.936175      5.612599
  H      -8.143262      1.174340      4.249462
  H     -11.201327      4.318628      2.931226
  H     -11.397183      6.813489      3.084122
  H      -9.600390      8.121870      4.217452
  H      -7.648997      6.982583      5.185197
  H       0.263511      2.445223      3.213658
  H      -1.494780      2.242487      3.324231
  H       0.562895      0.236848      4.462896
  H      -0.748380     -1.502970      3.798963
  H      -4.311144      1.418949      0.996475
  H      -5.790722     -2.901145      0.794112
  H      -5.087812     -5.060875      1.846012
  H      -3.121478     -5.114181      3.376247
  H      -1.850394     -3.076447      3.856835
  H      -2.827186     -0.933227      7.664091
  H      -3.564387     -0.065973      6.331794
  H      -4.257783      0.859308      9.166370
  H      -6.507413      0.429313      8.697411
  H      -5.317200     -2.673418      4.462200
  H      -9.780364     -1.742092      4.010293
  H     -11.399669     -0.260244      5.209893
  H     -10.647475      1.079332      7.167979
  H      -8.321218      0.958452      7.952850
  N      -3.377101      2.476850      5.177622
  N      -4.285375      2.369691      4.226356
  H      -6.405551      2.326991      5.242469
  H      -3.925496      1.830982      3.418017
  H      -4.721007      3.265643      3.977799
94
Coordinates from ORCA-job orca E -6255.913792955811
  N      -2.658131      4.373238      7.216830
  Mo     -2.111497      2.668502      6.389548
  N      -2.274270      1.106799      7.562325
  C      -1.352285      0.944023      8.686669
  C      -0.747455      2.288634      9.064590
  N      -0.404486      3.047393      7.832902
  C      -0.364390      4.513734      8.049173
  C      -1.784375      5.034048      8.187691
  C       0.834375      2.539985      7.183989
  C       0.787659      2.849502      5.694740
  N      -0.556381      2.573177      5.178329
  H      -1.784829      6.126561      8.023286
  H      -2.172206      4.875263      9.212811
  H       0.106988      4.957841      7.161802
  H       0.252297      4.766030      8.928559
  H       1.538896      2.225704      5.183195
  H       1.065134      3.900152      5.490471
  H       0.850443      1.450095      7.318790
  H       1.728225      2.964354      7.672055
  H      -1.877133      0.534406      9.567356
  H      -0.568638      0.207051      8.423968
  H      -1.494222      2.875978      9.615314
  H       0.141659      2.172715      9.707090
  C      -3.998746      5.003602      7.223939
  C      -5.105959      4.250234      6.572489
  C      -6.030225      4.867277      5.766359
  C      -7.159658      4.285505      5.132572
  N      -7.277776      2.901235      5.056288
  C      -8.304320      2.283257      4.402544
  N      -9.306780      2.894288      3.853731
  C      -9.308881      4.286993      3.925905
  C     -10.389011      4.975051      3.354454
  C     -10.445320      6.364734      3.389051
  C      -9.416541      7.090569      4.007683
  C      -8.337763      6.431646      4.583502
  C      -8.250388      5.022989      4.549501
  C      -0.601261      2.007842      3.816546
  C      -0.385727      0.527489      3.913491
  C      -1.160877     -0.508677      3.523903
  C      -2.411188     -0.536389      2.766382
  N      -2.915850      0.593330      2.247000
  C      -4.017781      0.488911      1.459641
  N      -4.683944     -0.598967      1.135285
  C      -4.235332     -1.762265      1.693846
  C      -4.942773     -2.958091      1.421703
  C      -4.535467     -4.146745      1.988146
  C      -3.414759     -4.180370      2.850254
  C      -2.702574     -3.030417      3.125660
  C      -3.084042     -1.791409      2.548822
  C      -3.248434      0.019908      7.419427
  C      -4.456344      0.291680      8.266258
  C      -5.752157      0.030955      7.993952
  C      -6.280309     -0.652628      6.816531
  N      -5.450645     -1.413103      6.093331
  C      -5.968621     -2.053301      5.015851
  N      -7.215079     -2.035355      4.584464
  C      -8.086874     -1.261488      5.298616
  C      -9.438989     -1.189484      4.879022
  C     -10.338805     -0.405430      5.571298
  C      -9.923327      0.333402      6.702901
  C      -8.613364      0.279055      7.135626
  C      -7.664350     -0.523724      6.452040
  H      -3.920561      6.014239      6.782360
  H      -4.255550      5.154742      8.294511
  H      -5.230568      3.208678      6.886261
  H      -5.898217      5.937329      5.589948
  H      -8.236019      1.193944      4.354026
  H     -11.176749      4.384477      2.884826
  H     -11.290890      6.888382      2.941463
  H      -9.464631      8.179729      4.045613
  H      -7.560928      7.014525      5.078385
  H       0.199670      2.463328      3.204201
  H      -1.555905      2.243810      3.339685
  H       0.530428      0.253262      4.449047
  H      -0.775900     -1.493250      3.787239
  H      -4.388940      1.434104      1.047883
  H      -5.813958     -2.897430      0.769113
  H      -5.085540     -5.066305      1.783608
  H      -3.114320     -5.124703      3.306080
  H      -1.858477     -3.083953      3.811381
  H      -2.783772     -0.941268      7.711025
  H      -3.532761     -0.101144      6.367718
  H      -4.246169      0.819141      9.202771
  H      -6.489055      0.369073      8.723946
  H      -5.263871     -2.672027      4.452887
  H      -9.731994     -1.762971      3.998939
  H     -11.376709     -0.344303      5.241675
  H     -10.643674      0.960154      7.229923
  H      -8.311362      0.869773      8.000685
  N      -3.413588      2.463678      5.220338
  N      -4.329506      2.345326      4.280285
  H      -6.467779      2.323001      5.332759
  H      -3.978728      1.809505      3.465825
  H      -4.779299      3.236343      4.038113
94
Coordinates from ORCA-job orca E -6255.914213248649
  N      -2.669070      4.377497      7.240030
  Mo     -2.130034      2.668089      6.408355
  N      -2.271403      1.103845      7.580044
  C      -1.343760      0.944543      8.699945
  C      -0.737797      2.290266      9.072553
  N      -0.408823      3.051820      7.839493
  C      -0.370123      4.517371      8.060854
  C      -1.790496      5.034317      8.209354
  C       0.825283      2.548829      7.177103
  C       0.763634      2.862666      5.689465
  N      -0.583111      2.580980      5.182014
  H      -1.793046      6.127435      8.048523
  H      -2.171699      4.870959      9.236238
  H       0.096085      4.967038      7.173746
  H       0.250368      4.766313      8.938656
  H       1.513885      2.246206      5.167740
  H       1.031108      3.916532      5.487850
  H       0.845716      1.458629      7.309399
  H       1.722224      2.975063      7.657867
  H      -1.865322      0.537429      9.583782
  H      -0.561481      0.206255      8.435731
  H      -1.480329      2.875838      9.630709
  H       0.157195      2.175430      9.707372
  C      -4.006913      5.016688      7.248433
  C      -5.118421      4.275161      6.591759
  C      -6.020374      4.889668      5.758261
  C      -7.155578      4.314175      5.127075
  N      -7.307033      2.931443      5.095837
  C      -8.352310      2.316377      4.469757
  N      -9.338018      2.933187      3.898128
  C      -9.301460      4.327498      3.913279
  C     -10.358815      5.021520      3.308577
  C     -10.374250      6.412578      3.285806
  C      -9.327044      7.133544      3.878446
  C      -8.269530      6.468798      4.485754
  C      -8.223094      5.057444      4.510099
  C      -0.636984      2.017916      3.819239
  C      -0.404368      0.539021      3.904066
  C      -1.169572     -0.502805      3.508739
  C      -2.423847     -0.537185      2.756288
  N      -2.956008      0.593038      2.266489
  C      -4.064953      0.485085      1.490981
  N      -4.712828     -0.607855      1.146899
  C      -4.234585     -1.774273      1.671885
  C      -4.923216     -2.976708      1.380748
  C      -4.490968     -4.169010      1.919397
  C      -3.361806     -4.201329      2.770306
  C      -2.665617     -3.045685      3.061608
  C      -3.074301     -1.800659      2.515555
  C      -3.235713      0.006036      7.441207
  C      -4.449197      0.271189      8.280617
  C      -5.744491      0.007692      8.005334
  C      -6.277414     -0.664212      6.821683
  N      -5.447659     -1.400589      6.073544
  C      -5.971061     -2.023696      4.987915
  N      -7.221439     -2.007790      4.568863
  C      -8.095187     -1.265569      5.313293
  C      -9.455876     -1.210514      4.918992
  C     -10.363150     -0.475976      5.655416
  C      -9.945001      0.235661      6.802984
  C      -8.624759      0.205601      7.206228
  C      -7.669040     -0.550462      6.479842
  H      -3.920753      6.029586      6.813368
  H      -4.266024      5.160697      8.319637
  H      -5.274691      3.244510      6.925521
  H      -5.862753      5.951679      5.557656
  H      -8.310024      1.224704      4.460214
  H     -11.162106      4.435580      2.860194
  H     -11.202644      6.941644      2.813243
  H      -9.343820      8.224241      3.870016
  H      -7.476032      7.047619      4.957991
  H       0.151689      2.485133      3.199450
  H      -1.600619      2.242535      3.355203
  H       0.517807      0.270958      4.432526
  H      -0.772425     -1.484979      3.761679
  H      -4.463735      1.431127      1.108047
  H      -5.801866     -2.917766      0.738104
  H      -5.026206     -5.093870      1.699906
  H      -3.041979     -5.149989      3.203270
  H      -1.814448     -3.099706      3.738196
  H      -2.760949     -0.945025      7.749125
  H      -3.512399     -0.131452      6.390300
  H      -4.244779      0.790659      9.222880
  H      -6.479813      0.332039      8.742622
  H      -5.267208     -2.626328      4.405707
  H      -9.751228     -1.763370      4.026581
  H     -11.408964     -0.433218      5.348905
  H     -10.671324      0.823041      7.365832
  H      -8.321894      0.776503      8.083716
  N      -3.437974      2.463933      5.246775
  N      -4.349833      2.332399      4.307739
  H      -6.522097      2.337908      5.378073
  H      -4.004072      1.788404      3.496833
  H      -4.804147      3.218938      4.056557
94
Coordinates from ORCA-job orca E -6255.914710740147
  N      -2.677444      4.384360      7.270086
  Mo     -2.145286      2.674008      6.438594
  N      -2.262253      1.108979      7.610946
  C      -1.320915      0.956610      8.720077
  C      -0.715918      2.305699      9.082779
  N      -0.408374      3.067418      7.844797
  C      -0.372827      4.533353      8.064900
  C      -1.792402      5.043035      8.230996
  C       0.816819      2.567730      7.163242
  C       0.734092      2.880585      5.676366
  N      -0.618221      2.596618      5.188124
  H      -1.802645      6.136560      8.073611
  H      -2.161038      4.874841      9.261757
  H       0.079777      4.985196      7.171839
  H       0.257021      4.785965      8.935011
  H       1.478709      2.267351      5.142905
  H       0.995911      3.935836      5.472656
  H       0.840746      1.477650      7.296552
  H       1.720272      2.995300      7.630513
  H      -1.831345      0.549799      9.610637
  H      -0.539022      0.220348      8.449321
  H      -1.453028      2.889019      9.650382
  H       0.188155      2.195577      9.705467
  C      -4.013965      5.025776      7.284992
  C      -5.126503      4.286053      6.631826
  C      -6.007438      4.894163      5.770515
  C      -7.147220      4.327884      5.140952
  N      -7.333324      2.951449      5.148750
  C      -8.385240      2.343827      4.527238
  N      -9.348903      2.966549      3.924459
  C      -9.276005      4.358611      3.896323
  C     -10.307088      5.059165      3.254235
  C     -10.285452      6.448350      3.184815
  C      -9.226260      7.160756      3.766599
  C      -8.194423      6.489521      4.409529
  C      -8.185668      5.078713      4.483306
  C      -0.693934      2.041004      3.822844
  C      -0.470044      0.559587      3.896198
  C      -1.241302     -0.479241      3.501147
  C      -2.497731     -0.515474      2.755007
  N      -3.042959      0.615112      2.279719
  C      -4.149768      0.506333      1.501203
  N      -4.788052     -0.588228      1.145534
  C      -4.301436     -1.755674      1.661853
  C      -4.984747     -2.959260      1.364071
  C      -4.543876     -4.153859      1.890852
  C      -3.407439     -4.187471      2.731690
  C      -2.715676     -3.030515      3.028556
  C      -3.136894     -1.781986      2.500007
  C      -3.213675     -0.000704      7.475260
  C      -4.430408      0.248762      8.312154
  C      -5.720282     -0.033740      8.030635
  C      -6.236092     -0.721577      6.847197
  N      -5.393766     -1.457597      6.112737
  C      -5.899232     -2.089917      5.024582
  N      -7.143553     -2.079660      4.586577
  C      -8.031172     -1.340337      5.317334
  C      -9.384918     -1.287989      4.900522
  C     -10.304632     -0.551220      5.618371
  C      -9.906499      0.166374      6.769387
  C      -8.592934      0.140100      7.194239
  C      -7.624593     -0.618194      6.487011
  H      -3.928934      6.039253      6.850948
  H      -4.270845      5.168597      8.356822
  H      -5.300291      3.265987      6.988671
  H      -5.826700      5.947031      5.543705
  H      -8.371078      1.252655      4.552933
  H     -11.119651      4.479527      2.814363
  H     -11.093242      6.982814      2.683389
  H      -9.213662      8.250691      3.721180
  H      -7.391222      7.063682      4.871013
  H       0.089385      2.506623      3.194902
  H      -1.662151      2.274592      3.373233
  H       0.453783      0.283950      4.417885
  H      -0.841852     -1.462409      3.748352
  H      -4.553639      1.453023      1.124893
  H      -5.866922     -2.899290      0.726153
  H      -5.075091     -5.079881      1.666065
  H      -3.077361     -5.138465      3.151839
  H      -1.855784     -3.088170      3.694274
  H      -2.727234     -0.944673      7.788979
  H      -3.488145     -0.145774      6.425136
  H      -4.235243      0.772695      9.254059
  H      -6.464556      0.287479      8.759618
  H      -5.183313     -2.689580      4.453720
  H      -9.664688     -1.842953      4.004305
  H     -11.345387     -0.511510      5.294238
  H     -10.643466      0.752750      7.319542
  H      -8.305096      0.715421      8.073290
  N      -3.466619      2.459849      5.294592
  N      -4.385322      2.316670      4.365162
  H      -6.564042      2.351521      5.460381
  H      -4.038941      1.769389      3.555093
  H      -4.850559      3.197711      4.113498
94
Coordinates from ORCA-job orca E -6255.914897665729
  N      -2.704447      4.380102      7.327322
  Mo     -2.167724      2.682066      6.475442
  N      -2.242618      1.102469      7.630110
  C      -1.282888      0.950643      8.723317
  C      -0.689231      2.303452      9.091748
  N      -0.415320      3.082727      7.858031
  C      -0.394180      4.546506      8.093540
  C      -1.816586      5.036915      8.285339
  C       0.801409      2.602241      7.146492
  C       0.690786      2.926427      5.663774
  N      -0.666175      2.636214      5.193524
  H      -1.843055      6.132293      8.143762
  H      -2.169398      4.850641      9.318662
  H       0.039748      5.013590      7.198943
  H       0.244865      4.797918      8.957233
  H       1.432686      2.327389      5.110951
  H       0.939525      3.986777      5.468663
  H       0.837076      1.511346      7.270697
  H       1.709977      3.033040      7.600847
  H      -1.776287      0.530358      9.617254
  H      -0.497473      0.225306      8.435058
  H      -1.423000      2.870956      9.679511
  H       0.226788      2.197010      9.697312
  C      -4.047775      5.007892      7.359706
  C      -5.152518      4.263676      6.701629
  C      -5.993244      4.851843      5.787972
  C      -7.121472      4.287435      5.138263
  N      -7.349450      2.921370      5.200941
  C      -8.393316      2.315112      4.565469
  N      -9.317692      2.936389      3.901271
  C      -9.201169      4.322620      3.812611
  C     -10.189139      5.021442      3.103150
  C     -10.122879      6.404150      2.969641
  C      -9.061242      7.111676      3.553257
  C      -8.073035      6.442431      4.262766
  C      -8.110402      5.037111      4.405523
  C      -0.762149      2.088018      3.827027
  C      -0.545523      0.604688      3.890466
  C      -1.316961     -0.432759      3.488745
  C      -2.567822     -0.474079      2.737906
  N      -3.134497      0.657344      2.289422
  C      -4.231169      0.548767      1.496789
  N      -4.848294     -0.548269      1.112605
  C      -4.346636     -1.718177      1.610768
  C      -5.014192     -2.924561      1.290670
  C      -4.558876     -4.123236      1.796270
  C      -3.418406     -4.157616      2.631442
  C      -2.741244     -2.997451      2.948605
  C      -3.182059     -1.744456      2.448974
  C      -3.179335     -0.020258      7.491322
  C      -4.385920      0.197631      8.349209
  C      -5.677401     -0.085544      8.077134
  C      -6.211948     -0.744283      6.884933
  N      -5.384445     -1.457519      6.113070
  C      -5.909511     -2.058991      5.017559
  N      -7.161552     -2.035806      4.601591
  C      -8.036527     -1.323165      5.372380
  C      -9.396502     -1.258565      4.980565
  C     -10.304029     -0.546942      5.737013
  C      -9.887304      0.133422      6.904147
  C      -8.566058      0.096747      7.304374
  C      -7.609025     -0.635864      6.555649
  H      -3.976442      6.027920      6.939195
  H      -4.303172      5.132301      8.433579
  H      -5.346772      3.255504      7.084374
  H      -5.785456      5.892526      5.529308
  H      -8.413430      1.227127      4.642447
  H     -11.003623      4.445122      2.662405
  H     -10.896419      6.937625      2.415734
  H      -9.013296      8.197409      3.456661
  H      -7.267729      7.015012      4.722846
  H       0.015202      2.553052      3.191371
  H      -1.735226      2.328746      3.392207
  H       0.375899      0.322597      4.412886
  H      -0.913582     -1.415927      3.732357
  H      -4.645584      1.497273      1.136498
  H      -5.896930     -2.863386      0.653450
  H      -5.079416     -5.051591      1.556286
  H      -3.072618     -5.112047      3.030851
  H      -1.873492     -3.059772      3.604437
  H      -2.675541     -0.961130      7.790446
  H      -3.466707     -0.156226      6.443402
  H      -4.181798      0.700323      9.300946
  H      -6.412003      0.220592      8.821962
  H      -5.203353     -2.639208      4.416197
  H      -9.690915     -1.782638      4.070452
  H     -11.350582     -0.500150      5.432320
  H     -10.616336      0.696018      7.488933
  H      -8.264189      0.642769      8.196932
  N      -3.503171      2.454371      5.351884
  N      -4.443564      2.299737      4.446759
  H      -6.603601      2.332331      5.617256
  H      -4.108403      1.755111      3.627782
  H      -4.921697      3.176485      4.201486
94
Coordinates from ORCA-job orca E -6255.915497408205
  N      -2.700930      4.390201      7.340495
  Mo     -2.173453      2.686237      6.497825
  N      -2.242324      1.111345      7.658667
  C      -1.277787      0.965791      8.748493
  C      -0.679701      2.319863      9.105259
  N      -0.410626      3.092339      7.865518
  C      -0.386413      4.557261      8.092695
  C      -1.807177      5.051087      8.289919
  C       0.799622      2.607466      7.147602
  C       0.677398      2.922833      5.663523
  N      -0.682624      2.629194      5.206864
  H      -1.833465      6.145921      8.143628
  H      -2.154881      4.871620      9.326354
  H       0.042865      5.018267      7.192568
  H       0.258057      4.813262      8.950955
  H       1.415605      2.319754      5.109955
  H       0.926275      3.981613      5.459437
  H       0.836078      1.517541      7.279663
  H       1.712643      3.040389      7.590820
  H      -1.767373      0.551945      9.647707
  H      -0.494626      0.237762      8.461404
  H      -1.409600      2.892778      9.692677
  H       0.238423      2.214354      9.707605
  C      -4.039803      5.028605      7.367362
  C      -5.149472      4.284174      6.718577
  C      -5.974230      4.856461      5.780611
  C      -7.104242      4.289200      5.139779
  N      -7.354603      2.928279      5.238116
  C      -8.402909      2.321537      4.609723
  N      -9.317156      2.939720      3.928312
  C      -9.178883      4.321952      3.805276
  C     -10.156589      5.016974      3.077315
  C     -10.070022      6.394303      2.907233
  C      -8.997209      7.100031      3.472328
  C      -8.020271      6.434390      4.200359
  C      -8.079033      5.034783      4.381766
  C      -0.789783      2.082520      3.842289
  C      -0.583973      0.598083      3.907554
  C      -1.358950     -0.432276      3.496541
  C      -2.604576     -0.461244      2.739209
  N      -3.162760      0.679967      2.305269
  C      -4.252953      0.590290      1.501047
  N      -4.876503     -0.497992      1.101954
  C      -4.386149     -1.677845      1.589747
  C      -5.061768     -2.875137      1.253388
  C      -4.613030     -4.084200      1.740334
  C      -3.471582     -4.137326      2.573336
  C      -2.789586     -2.985396      2.909688
  C      -3.223592     -1.723324      2.429304
  C      -3.173584     -0.014623      7.521062
  C      -4.385693      0.202811      8.371596
  C      -5.673418     -0.085941      8.090285
  C      -6.194246     -0.749104      6.897011
  N      -5.351934     -1.439272      6.121544
  C      -5.862668     -2.050209      5.025834
  N      -7.116893     -2.062628      4.615330
  C      -8.007317     -1.372136      5.388647
  C      -9.367922     -1.337977      4.996370
  C     -10.289282     -0.639764      5.747649
  C      -9.887718      0.051265      6.914173
  C      -8.567128      0.039033      7.317852
  C      -7.594543     -0.674571      6.571040
  H      -3.961502      6.043551      6.935968
  H      -4.293226      5.167356      8.439483
  H      -5.363096      3.288829      7.125754
  H      -5.755111      5.888397      5.496597
  H      -8.441659      1.236761      4.715763
  H     -10.979010      4.441087      2.650973
  H     -10.835207      6.924747      2.339073
  H      -8.931802      8.181861      3.346860
  H      -7.206429      7.007796      4.644599
  H      -0.011851      2.539662      3.202160
  H      -1.762335      2.331731      3.410376
  H       0.331734      0.308415      4.435614
  H      -0.962529     -1.419152      3.736585
  H      -4.655163      1.546996      1.148828
  H      -5.943121     -2.799243      0.615948
  H      -5.140362     -5.005517      1.488793
  H      -3.129964     -5.099272      2.958018
  H      -1.921174     -3.062721      3.562893
  H      -2.669293     -0.952853      7.828510
  H      -3.455138     -0.157582      6.471770
  H      -4.188954      0.708008      9.323599
  H      -6.415052      0.217893      8.829775
  H      -5.141934     -2.609252      4.422540
  H      -9.650769     -1.870043      4.087251
  H     -11.335643     -0.613002      5.439809
  H     -10.628239      0.600968      7.496752
  H      -8.277940      0.590942      8.211685
  N      -3.512715      2.457927      5.379625
  N      -4.447225      2.288426      4.470332
  H      -6.626579      2.343701      5.648859
  H      -4.100104      1.739306      3.657689
  H      -4.932802      3.158527      4.215096
94
Coordinates from ORCA-job orca E -6255.915739800150
  N      -2.721553      4.374855      7.371847
  Mo     -2.190351      2.677934      6.518800
  N      -2.230739      1.092761      7.667736
  C      -1.255052      0.950430      8.748196
  C      -0.663586      2.307871      9.104871
  N      -0.412572      3.092206      7.867168
  C      -0.399640      4.555329      8.105766
  C      -1.824208      5.035889      8.319499
  C       0.794056      2.626951      7.132266
  C       0.647242      2.952526      5.651594
  N      -0.714739      2.642430      5.211750
  H      -1.860240      6.131585      8.181278
  H      -2.161909      4.847180      9.357593
  H       0.016761      5.026603      7.204936
  H       0.251264      4.810403      8.959435
  H       1.386646      2.361032      5.086756
  H       0.881191      4.015006      5.449563
  H       0.847213      1.536827      7.256598
  H       1.707517      3.068834      7.565596
  H      -1.731845      0.528367      9.650596
  H      -0.468326      0.230437      8.449899
  H      -1.392214      2.871719      9.702575
  H       0.261046      2.205980      9.697883
  C      -4.060196      5.017318      7.398518
  C      -5.174842      4.282126      6.744582
  C      -5.970331      4.856442      5.782802
  C      -7.108308      4.300987      5.146108
  N      -7.406534      2.952477      5.298151
  C      -8.469951      2.354768      4.687059
  N      -9.355090      2.973675      3.969825
  C      -9.170501      4.345390      3.793336
  C     -10.118222      5.040527      3.026894
  C      -9.985603      6.405870      2.800368
  C      -8.895106      7.099704      3.346073
  C      -7.946767      6.433576      4.110474
  C      -8.053125      5.046358      4.349552
  C      -0.831216      2.103880      3.845416
  C      -0.608710      0.621579      3.901909
  C      -1.372457     -0.414805      3.486910
  C      -2.627617     -0.452655      2.743762
  N      -3.216460      0.687298      2.349697
  C      -4.322403      0.595428      1.567030
  N      -4.932906     -0.495049      1.154859
  C      -4.407766     -1.676404      1.599643
  C      -5.067665     -2.878295      1.248791
  C      -4.582842     -4.089782      1.692645
  C      -3.421337     -4.140714      2.497607
  C      -2.755589     -2.983851      2.849142
  C      -3.226472     -1.719234      2.412235
  C      -3.153573     -0.039135      7.529469
  C      -4.366969      0.176524      8.380446
  C      -5.656789     -0.104338      8.098353
  C      -6.184282     -0.760013      6.905535
  N      -5.346514     -1.443913      6.119698
  C      -5.864224     -2.052791      5.026215
  N      -7.122310     -2.071839      4.628926
  C      -8.007733     -1.383882      5.410534
  C      -9.372619     -1.356708      5.031321
  C     -10.289593     -0.659790      5.789549
  C      -9.879268      0.034999      6.950745
  C      -8.555372      0.025799      7.343421
  C      -7.587135     -0.686875      6.590174
  H      -3.974594      6.032500      6.968826
  H      -4.313593      5.155714      8.470547
  H      -5.415797      3.299244      7.162766
  H      -5.724215      5.877298      5.482184
  H      -8.543516      1.276108      4.834104
  H     -10.954856      4.473653      2.616592
  H     -10.728184      6.936331      2.203217
  H      -8.792340      8.172294      3.175680
  H      -7.117726      6.998972      4.536352
  H      -0.064610      2.570211      3.198312
  H      -1.809909      2.347298      3.423728
  H       0.313265      0.340162      4.423329
  H      -0.961077     -1.398062      3.713798
  H      -4.751615      1.552118      1.249561
  H      -5.965000     -2.804328      0.634051
  H      -5.097768     -5.014867      1.430098
  H      -3.051286     -5.104748      2.849052
  H      -1.872816     -3.059197      3.482118
  H      -2.644850     -0.974582      7.835988
  H      -3.434693     -0.183997      6.480344
  H      -4.168127      0.675071      9.335354
  H      -6.395288      0.196276      8.842751
  H      -5.145776     -2.605672      4.414236
  H      -9.661889     -1.892195      4.126383
  H     -11.338234     -0.635256      5.490049
  H     -10.615418      0.585645      7.537625
  H      -8.260478      0.578848      8.235101
  N      -3.534628      2.457634      5.404848
  N      -4.458171      2.286965      4.486581
  H      -6.696623      2.315209      5.680732
  H      -4.090471      1.766366      3.664475
  H      -4.971466      3.147667      4.253266
94
Coordinates from ORCA-job orca E -6255.916221818789
  N      -2.728702      4.390252      7.395507
  Mo     -2.205570      2.690110      6.542483
  N      -2.229389      1.103869      7.691216
  C      -1.246022      0.965288      8.764731
  C      -0.654709      2.324244      9.115376
  N      -0.414144      3.106448      7.874805
  C      -0.399617      4.569922      8.110560
  C      -1.822593      5.052796      8.334124
  C       0.785719      2.639788      7.129856
  C       0.624322      2.959828      5.649825
  N      -0.741748      2.648789      5.221775
  H      -1.858071      6.148126      8.192627
  H      -2.152250      4.868529      9.375549
  H       0.009983      5.039091      7.205619
  H       0.258405      4.826231      8.958415
  H       1.359066      2.366026      5.081098
  H       0.856926      4.021293      5.442018
  H       0.842209      1.550168      7.257365
  H       1.702879      3.084590      7.552385
  H      -1.715168      0.543585      9.671281
  H      -0.459603      0.246720      8.461525
  H      -1.379531      2.888196      9.717491
  H       0.274386      2.223926      9.701804
  C      -4.066043      5.036928      7.429155
  C      -5.186771      4.301279      6.786560
  C      -5.960169      4.855900      5.795722
  C      -7.093490      4.296766      5.153625
  N      -7.420237      2.959626      5.348461
  C      -8.485267      2.361208      4.739671
  N      -9.341681      2.970036      3.980387
  C      -9.125180      4.330237      3.755916
  C     -10.042033      5.014083      2.943420
  C      -9.876899      6.367075      2.668894
  C      -8.784171      7.059693      3.211849
  C      -7.866260      6.404472      4.021606
  C      -8.006681      5.030046      4.310362
  C      -0.867057      2.102175      3.859218
  C      -0.653824      0.618646      3.922021
  C      -1.416874     -0.413559      3.496214
  C      -2.662473     -0.440033      2.735196
  N      -3.250011      0.707064      2.360796
  C      -4.351571      0.630868      1.570633
  N      -4.957546     -0.451271      1.130986
  C      -4.431856     -1.640923      1.551022
  C      -5.088555     -2.835813      1.171272
  C      -4.603922     -4.055913      1.590759
  C      -3.444701     -4.123166      2.397844
  C      -2.781382     -2.973591      2.776671
  C      -3.254571     -1.700028      2.368642
  C      -3.139807     -0.038060      7.551317
  C      -4.354215      0.158399      8.406204
  C      -5.643666     -0.126221      8.123658
  C      -6.175060     -0.764322      6.923138
  N      -5.336072     -1.411672      6.107696
  C      -5.858332     -2.004810      5.007313
  N      -7.121786     -2.041492      4.629627
  C      -8.008521     -1.390352      5.440844
  C      -9.380562     -1.388329      5.086262
  C     -10.301223     -0.734492      5.878278
  C      -9.886812     -0.057016      7.048167
  C      -8.555807     -0.040977      7.416067
  C      -7.583834     -0.711589      6.629636
  H      -3.979782      6.049294      6.993065
  H      -4.310754      5.180938      8.502295
  H      -5.447463      3.332457      7.228412
  H      -5.695046      5.863999      5.469508
  H      -8.584208      1.290186      4.924490
  H     -10.881203      4.448331      2.536794
  H     -10.595957      6.889116      2.036621
  H      -8.655407      8.122633      3.003156
  H      -7.034554      6.969003      4.443233
  H      -0.099979      2.559676      3.206142
  H      -1.845167      2.349596      3.438793
  H       0.260783      0.333372      4.454196
  H      -1.014395     -1.399342      3.727617
  H      -4.779367      1.593719      1.270591
  H      -5.983483     -2.749680      0.554597
  H      -5.116570     -4.975696      1.306081
  H      -3.073533     -5.094304      2.727812
  H      -1.899575     -3.062165      3.409172
  H      -2.619435     -0.968412      7.852917
  H      -3.422333     -0.182061      6.502795
  H      -4.156947      0.644038      9.367972
  H      -6.379747      0.156344      8.877406
  H      -5.137880     -2.525007      4.369007
  H      -9.672929     -1.910597      4.174671
  H     -11.355532     -0.730013      5.598475
  H     -10.625137      0.461596      7.660846
  H      -8.259235      0.497620      8.315827
  N      -3.557176      2.460730      5.439459
  N      -4.495883      2.284234      4.538584
  H      -6.724268      2.347423      5.792332
  H      -4.144950      1.753353      3.714937
  H      -5.004932      3.147419      4.301670
94
Coordinates from ORCA-job orca E -6255.916481828301
  N      -2.747373      4.393061      7.422845
  Mo     -2.224763      2.695486      6.567169
  N      -2.223454      1.106219      7.713810
  C      -1.228142      0.975479      8.776139
  C      -0.644817      2.339361      9.120868
  N      -0.420242      3.121834      7.878065
  C      -0.411685      4.585720      8.111855
  C      -1.833953      5.061759      8.350200
  C       0.774311      2.660850      7.121775
  C       0.593849      2.973643      5.642587
  N      -0.776196      2.657376      5.230339
  H      -1.875738      6.156527      8.206532
  H      -2.151316      4.878345      9.395407
  H      -0.015350      5.055633      7.201477
  H       0.254809      4.847082      8.951540
  H       1.323941      2.378469      5.068990
  H       0.821733      4.034278      5.426804
  H       0.841092      1.572104      7.251759
  H       1.693059      3.114070      7.531912
  H      -1.683224      0.549614      9.687852
  H      -0.438371      0.264110      8.463806
  H      -1.368529      2.898540      9.728627
  H       0.290274      2.246231      9.699026
  C      -4.085053      5.037840      7.467510
  C      -5.210415      4.297325      6.839524
  C      -5.963978      4.833736      5.822971
  C      -7.089397      4.271277      5.167576
  N      -7.429507      2.938760      5.375697
  C      -8.486758      2.339147      4.753282
  N      -9.319370      2.941552      3.963457
  C      -9.085629      4.295287      3.719656
  C      -9.975172      4.971427      2.871431
  C      -9.791549      6.317974      2.576937
  C      -8.707581      7.012056      3.135724
  C      -7.816328      6.364165      3.980931
  C      -7.976196      4.996381      4.289992
  C      -0.910980      2.104233      3.870110
  C      -0.708424      0.619192      3.939816
  C      -1.469163     -0.411925      3.506345
  C      -2.703330     -0.435328      2.723969
  N      -3.296867      0.712578      2.361633
  C      -4.390304      0.639553      1.559433
  N      -4.983384     -0.440003      1.097587
  C      -4.449817     -1.631453      1.500396
  C      -5.092577     -2.825799      1.095715
  C      -4.599566     -4.048146      1.498358
  C      -3.444061     -4.118967      2.310409
  C      -2.792793     -2.970235      2.712132
  C      -3.277794     -1.693862      2.325684
  C      -3.119255     -0.046726      7.574910
  C      -4.328705      0.128636      8.441865
  C      -5.619834     -0.152694      8.161785
  C      -6.158676     -0.765439      6.951049
  N      -5.326140     -1.399639      6.117795
  C      -5.856428     -1.966836      5.006983
  N      -7.121857     -1.989978      4.634965
  C      -8.001350     -1.350024      5.463154
  C      -9.375085     -1.332226      5.114133
  C     -10.289139     -0.690476      5.924288
  C      -9.865555     -0.039544      7.105909
  C      -8.532675     -0.037449      7.467201
  C      -7.567613     -0.697081      6.663017
  H      -4.003535      6.046721      7.022523
  H      -4.317016      5.188663      8.542358
  H      -5.483258      3.341247      7.301121
  H      -5.683569      5.831812      5.479709
  H      -8.604225      1.273443      4.959115
  H     -10.808362      4.404602      2.453951
  H     -10.489899      6.834148      1.917151
  H      -8.564318      8.070045      2.911774
  H      -6.991768      6.930440      4.413971
  H      -0.141975      2.552243      3.212241
  H      -1.887181      2.358037      3.449565
  H       0.198315      0.332420      4.484675
  H      -1.075157     -1.398325      3.749697
  H      -4.823817      1.603949      1.272729
  H      -5.984431     -2.737670      0.474735
  H      -5.101678     -4.967618      1.194176
  H      -3.064350     -5.092286      2.623961
  H      -1.912529     -3.061422      3.346602
  H      -2.584503     -0.972887      7.862572
  H      -3.410745     -0.185165      6.528298
  H      -4.126743      0.599717      9.409871
  H      -6.351403      0.115713      8.924778
  H      -5.141183     -2.475906      4.353059
  H      -9.674326     -1.835396      4.194078
  H     -11.344834     -0.675033      5.650005
  H     -10.597776      0.472778      7.731190
  H      -8.229250      0.482354      8.375412
  N      -3.587119      2.451790      5.480023
  N      -4.524137      2.251685      4.583813
  H      -6.764978      2.352063      5.864350
  H      -4.167411      1.712265      3.767549
  H      -5.038636      3.108975      4.334251
94
Coordinates from ORCA-job orca E -6255.916889899591
  N      -2.760441      4.399035      7.458945
  Mo     -2.241849      2.706251      6.597141
  N      -2.217793      1.109333      7.734647
  C      -1.210833      0.981532      8.785347
  C      -0.632541      2.347794      9.128564
  N      -0.422410      3.134264      7.885821
  C      -0.418740      4.597861      8.123974
  C      -1.839777      5.067613      8.379192
  C       0.764858      2.680775      7.114730
  C       0.563879      2.992297      5.637304
  N      -0.810496      2.672966      5.244275
  H      -1.886445      6.162649      8.239330
  H      -2.146080      4.880133      9.426928
  H      -0.035482      5.072394      7.210328
  H       0.255990      4.860583      8.956676
  H       1.287392      2.397407      5.054834
  H       0.787422      4.053073      5.417136
  H       0.840337      1.592557      7.244027
  H       1.686385      3.139509      7.512241
  H      -1.652973      0.549296      9.700549
  H      -0.419138      0.276970      8.461974
  H      -1.354284      2.902512      9.742630
  H       0.307551      2.257921      9.699129
  C      -4.095441      5.049724      7.504533
  C      -5.224421      4.310340      6.881537
  C      -5.946252      4.830049      5.832679
  C      -7.071459      4.271565      5.174067
  N      -7.456049      2.960059      5.431519
  C      -8.516713      2.363996      4.811801
  N      -9.314102      2.954127      3.977651
  C      -9.031450      4.286577      3.676022
  C      -9.878781      4.947405      2.774035
  C      -9.647498      6.272499      2.421956
  C      -8.557764      6.960688      2.976834
  C      -7.707839      6.327859      3.874604
  C      -7.915660      4.980990      4.242031
  C      -0.963860      2.126347      3.883416
  C      -0.768715      0.639655      3.944405
  C      -1.531727     -0.387915      3.505770
  C      -2.768473     -0.405673      2.727137
  N      -3.379409      0.743865      2.400879
  C      -4.478225      0.679201      1.604812
  N      -5.064483     -0.394987      1.123288
  C      -4.513658     -1.590185      1.490507
  C      -5.147751     -2.781316      1.063484
  C      -4.634907     -4.007630      1.427244
  C      -3.466814     -4.085884      2.220191
  C      -2.824007     -2.940362      2.644119
  C      -3.330540     -1.660018      2.299347
  C      -3.098389     -0.053833      7.590024
  C      -4.305721      0.097954      8.463824
  C      -5.595541     -0.190963      8.184575
  C      -6.135141     -0.790401      6.967237
  N      -5.302260     -1.403725      6.118478
  C      -5.834234     -1.960289      5.003368
  N      -7.102734     -1.996623      4.642328
  C      -7.983160     -1.381169      5.487836
  C      -9.360424     -1.380021      5.152556
  C     -10.276227     -0.764194      5.980631
  C      -9.850933     -0.123560      7.167361
  C      -8.514700     -0.105713      7.515470
  C      -7.547395     -0.738228      6.692317
  H      -4.009672      6.054581      7.051165
  H      -4.323348      5.209744      8.578589
  H      -5.522561      3.373147      7.364310
  H      -5.637036      5.809756      5.463055
  H      -8.677705      1.315846      5.070657
  H     -10.718189      4.385550      2.362251
  H     -10.313454      6.776889      1.720796
  H      -8.377144      8.002544      2.708553
  H      -6.878495      6.891458      4.301962
  H      -0.199276      2.571163      3.218229
  H      -1.942171      2.389445      3.473443
  H       0.137477      0.347911      4.487622
  H      -1.138563     -1.376183      3.743298
  H      -4.924649      1.646077      1.348085
  H      -6.048544     -2.687969      0.456234
  H      -5.130119     -4.924843      1.105234
  H      -3.069808     -5.062382      2.500863
  H      -1.932535     -3.037447      3.261971
  H      -2.550202     -0.975497      7.867289
  H      -3.393123     -0.187644      6.543729
  H      -4.103499      0.557377      9.437464
  H      -6.325697      0.059312      8.954948
  H      -5.118371     -2.454069      4.338505
  H      -9.660891     -1.875514      4.228723
  H     -11.334849     -0.762069      5.717189
  H     -10.584739      0.367935      7.807463
  H      -8.210775      0.404714      8.428749
  N      -3.613270      2.461043      5.521439
  N      -4.553263      2.258719      4.630438
  H      -6.817895      2.372362      5.980183
  H      -4.191659      1.739202      3.801181
  H      -5.087832      3.110390      4.402807
94
Coordinates from ORCA-job orca E -6255.917288674025
  N      -2.766508      4.407362      7.475134
  Mo     -2.253801      2.712960      6.614009
  N      -2.221442      1.113926      7.751064
  C      -1.208291      0.989484      8.796035
  C      -0.630446      2.357293      9.133891
  N      -0.422443      3.140468      7.887685
  C      -0.417267      4.604652      8.122494
  C      -1.836519      5.077009      8.386670
  C       0.761393      2.685883      7.113680
  C       0.549991      2.990312      5.635645
  N      -0.828146      2.671070      5.256019
  H      -1.880975      6.171499      8.241700
  H      -2.136290      4.894757      9.437089
  H      -0.040679      5.076737      7.204739
  H       0.263967      4.868983      8.949431
  H       1.267192      2.388923      5.051912
  H       0.774233      4.048855      5.405847
  H       0.841460      1.598638      7.247187
  H       1.683651      3.149788      7.503084
  H      -1.642718      0.556208      9.714508
  H      -0.415892      0.287614      8.467899
  H      -1.351730      2.913575      9.747047
  H       0.310784      2.269927      9.703087
  C      -4.096746      5.070905      7.519994
  C      -5.236448      4.340339      6.903930
  C      -5.942713      4.854713      5.841856
  C      -7.071567      4.299125      5.187761
  N      -7.486577      3.005819      5.489692
  C      -8.554558      2.409748      4.883545
  N      -9.324812      2.981371      4.012173
  C      -9.008441      4.293638      3.660079
  C      -9.825698      4.934032      2.716782
  C      -9.562477      6.239838      2.318116
  C      -8.471470      6.929975      2.867654
  C      -7.650147      6.317311      3.805426
  C      -7.889618      4.989244      4.218871
  C      -0.992395      2.120718      3.897915
  C      -0.803157      0.633056      3.960123
  C      -1.566313     -0.392903      3.518830
  C      -2.806043     -0.404180      2.742703
  N      -3.434862      0.745814      2.456579
  C      -4.542071      0.689861      1.671348
  N      -5.116757     -0.376894      1.161455
  C      -4.543472     -1.574733      1.481622
  C      -5.161364     -2.761043      1.018667
  C      -4.624550     -3.989986      1.334918
  C      -3.449133     -4.076469      2.115894
  C      -2.821957     -2.936000      2.574912
  C      -3.352578     -1.652825      2.278351
  C      -3.092046     -0.056198      7.602639
  C      -4.297024      0.077448      8.482761
  C      -5.586334     -0.216689      8.206050
  C      -6.126870     -0.804002      6.982878
  N      -5.291706     -1.397685      6.122251
  C      -5.823882     -1.943055      5.001615
  N      -7.093305     -1.986703      4.645436
  C      -7.976010     -1.394213      5.504632
  C      -9.356038     -1.411681      5.180797
  C     -10.275296     -0.824679      6.025968
  C      -9.850182     -0.192714      7.217361
  C      -8.511403     -0.156714      7.554192
  C      -7.540741     -0.763084      6.715293
  H      -4.001028      6.070034      7.055961
  H      -4.317716      5.243795      8.593228
  H      -5.556090      3.416414      7.394992
  H      -5.612107      5.820442      5.454486
  H      -8.742817      1.377080      5.183019
  H     -10.668328      4.372172      2.311800
  H     -10.205476      6.728174      1.584926
  H      -8.266461      7.957293      2.563480
  H      -6.819104      6.882744      4.226722
  H      -0.229682      2.559155      3.226451
  H      -1.971197      2.389063      3.492294
  H       0.103120      0.340702      4.502907
  H      -1.173472     -1.382191      3.750674
  H      -5.005105      1.657661      1.449868
  H      -6.068627     -2.662543      0.422036
  H      -5.106598     -4.903633      0.984126
  H      -3.033633     -5.055428      2.358448
  H      -1.923701     -3.038543      3.181501
  H      -2.532705     -0.974505      7.868330
  H      -3.390883     -0.185192      6.556875
  H      -4.093430      0.524839      9.461697
  H      -6.314163      0.015169      8.984319
  H      -5.106574     -2.418214      4.325300
  H      -9.655673     -1.899477      4.252657
  H     -11.336185     -0.837706      5.772449
  H     -10.586624      0.276950      7.870639
  H      -8.208751      0.345016      8.472689
  N      -3.628289      2.466712      5.541315
  N      -4.565757      2.271396      4.647552
  H      -6.864295      2.418412      6.049399
  H      -4.202700      1.762686      3.810397
  H      -5.108897      3.121579      4.434556
94
Coordinates from ORCA-job orca E -6255.917708477800
  N      -2.780250      4.413596      7.497824
  Mo     -2.273930      2.716437      6.638172
  N      -2.222213      1.119141      7.778893
  C      -1.197231      1.003994      8.813395
  C      -0.621743      2.376140      9.138285
  N      -0.426933      3.153117      7.885257
  C      -0.421650      4.618397      8.112033
  C      -1.838183      5.089832      8.392776
  C       0.749824      2.696345      7.102862
  C       0.521502      2.988647      5.624617
  N      -0.862128      2.669494      5.264735
  H      -1.885445      6.183188      8.240102
  H      -2.123983      4.914189      9.448085
  H      -0.058336      5.085944      7.186483
  H       0.270352      4.888263      8.928207
  H       1.229221      2.380237      5.036905
  H       0.744663      4.044731      5.382593
  H       0.835361      1.610535      7.243372
  H       1.673939      3.167062      7.479098
  H      -1.618318      0.572538      9.738989
  H      -0.404991      0.304805      8.479484
  H      -1.340297      2.932922      9.754295
  H       0.324500      2.296148      9.700191
  C      -4.107572      5.083904      7.550375
  C      -5.255571      4.357252      6.945190
  C      -5.945949      4.862024      5.868546
  C      -7.075720      4.309294      5.214738
  N      -7.519231      3.034743      5.552777
  C      -8.586635      2.436507      4.948835
  N      -9.326261      2.988754      4.038912
  C      -8.980807      4.282369      3.648095
  C      -9.765953      4.903182      2.665229
  C      -9.473311      6.191230      2.230799
  C      -8.385459      6.883556      2.783315
  C      -7.594615      6.290269      3.759118
  C      -7.863957      4.979990      4.209181
  C      -1.042207      2.112208      3.911498
  C      -0.867996      0.623126      3.980862
  C      -1.631480     -0.399865      3.534601
  C      -2.860683     -0.407454      2.741530
  N      -3.506519      0.738437      2.481533
  C      -4.606108      0.686402      1.685393
  N      -5.155398     -0.374600      1.137842
  C      -4.562313     -1.570935      1.426376
  C      -5.151776     -2.753788      0.919599
  C      -4.594677     -3.981338      1.204379
  C      -3.427481     -4.069754      1.997298
  C      -2.828063     -2.932611      2.498791
  C      -3.379369     -1.651231      2.234639
  C      -3.083123     -0.059381      7.636697
  C      -4.281483      0.060300      8.526621
  C      -5.570250     -0.235699      8.252706
  C      -6.108959     -0.813931      7.024012
  N      -5.270862     -1.406304      6.166098
  C      -5.798336     -1.938008      5.036902
  N      -7.064483     -1.967199      4.668370
  C      -7.950656     -1.379792      5.527148
  C      -9.328509     -1.390280      5.194914
  C     -10.251403     -0.810695      6.040762
  C      -9.831526     -0.190530      7.240288
  C      -8.494426     -0.160205      7.584977
  C      -7.520609     -0.762498      6.746609
  H      -4.009873      6.078467      7.077254
  H      -4.318248      5.265851      8.623695
  H      -5.590473      3.446223      7.449858
  H      -5.593415      5.813151      5.463585
  H      -8.797983      1.418136      5.279798
  H     -10.607898      4.341029      2.259362
  H     -10.091159      6.663975      1.466408
  H      -8.158283      7.897445      2.451136
  H      -6.764797      6.856972      4.181323
  H      -0.279036      2.539016      3.233357
  H      -2.020639      2.389650      3.510748
  H       0.033138      0.327168      4.530323
  H      -1.243829     -1.389924      3.770064
  H      -5.086405      1.651647      1.490048
  H      -6.053578     -2.654406      0.314952
  H      -5.054740     -4.892702      0.819757
  H      -2.996618     -5.047872      2.215048
  H      -1.933881     -3.035909      3.111040
  H      -2.510617     -0.972259      7.894326
  H      -3.390692     -0.188779      6.592829
  H      -4.074332      0.498084      9.509254
  H      -6.297252     -0.014819      9.035109
  H      -5.079230     -2.410562      4.361399
  H      -9.623372     -1.866631      4.259320
  H     -11.311085     -0.820230      5.782131
  H     -10.571132      0.272320      7.894899
  H      -8.196009      0.331872      8.510233
  N      -3.660131      2.456370      5.583000
  N      -4.592466      2.245509      4.689191
  H      -6.926184      2.446028      6.142578
  H      -4.223877      1.732707      3.853751
  H      -5.150086      3.085810      4.474037
94
Coordinates from ORCA-job orca E -6255.918148818047
  N      -2.783458      4.426044      7.506791
  Mo     -2.288211      2.721711      6.652882
  N      -2.230165      1.131118      7.803457
  C      -1.197372      1.024361      8.831200
  C      -0.619830      2.399623      9.140390
  N      -0.430065      3.163597      7.877953
  C      -0.417727      4.630818      8.089843
  C      -1.828497      5.108723      8.382713
  C       0.741010      2.694600      7.094565
  C       0.505374      2.967268      5.613555
  N      -0.884156      2.655738      5.270215
  H      -1.873851      6.200320      8.217418
  H      -2.102452      4.945246      9.442971
  H      -0.063617      5.087927      7.155403
  H       0.284183      4.906824      8.895554
  H       1.200672      2.343866      5.027226
  H       0.735115      4.018119      5.354468
  H       0.824441      1.610551      7.248283
  H       1.667421      3.168681      7.460461
  H      -1.610158      0.599575      9.763700
  H      -0.407446      0.323026      8.496622
  H      -1.336303      2.962145      9.753654
  H       0.328539      2.326028      9.699392
  C      -4.104201      5.107886      7.565470
  C      -5.260703      4.386118      6.973072
  C      -5.952373      4.887156      5.896072
  C      -7.085366      4.332781      5.251849
  N      -7.540868      3.071814      5.619843
  C      -8.603203      2.462205      5.020323
  N      -9.328776      2.993482      4.086016
  C      -8.973679      4.274807      3.665601
  C      -9.742243      4.873800      2.656342
  C      -9.438629      6.150212      2.195334
  C      -8.357127      6.852750      2.746646
  C      -7.580813      6.280805      3.746606
  C      -7.860445      4.981947      4.223485
  C      -1.080567      2.084030      3.925429
  C      -0.923707      0.594003      4.010405
  C      -1.690174     -0.427242      3.566759
  C      -2.909655     -0.433986      2.760399
  N      -3.578903      0.704068      2.531728
  C      -4.669763      0.655818      1.723752
  N      -5.187305     -0.397874      1.133233
  C      -4.569073     -1.590110      1.386998
  C      -5.120846     -2.767042      0.827150
  C      -4.536424     -3.990245      1.074041
  C      -3.380090     -4.079677      1.882609
  C      -2.817424     -2.947861      2.435308
  C      -3.395415     -1.671531      2.208561
  C      -3.082214     -0.054266      7.663780
  C      -4.276905      0.054967      8.557834
  C      -5.563460     -0.247569      8.283336
  C      -6.094252     -0.825404      7.049665
  N      -5.251717     -1.431139      6.206361
  C      -5.768840     -1.949854      5.066597
  N      -7.028621     -1.956061      4.675485
  C      -7.920740     -1.363518      5.524356
  C      -9.292607     -1.351829      5.170541
  C     -10.219942     -0.764330      6.004948
  C      -9.810262     -0.156924      7.214837
  C      -8.478174     -0.146053      7.580189
  C      -7.500645     -0.756922      6.752582
  H      -4.003179      6.096827      7.081417
  H      -4.304409      5.302179      8.638333
  H      -5.601549      3.481739      7.485625
  H      -5.589645      5.828454      5.476444
  H      -8.827050      1.457017      5.381594
  H     -10.580859      4.305430      2.252229
  H     -10.043497      6.605557      1.410206
  H      -8.123154      7.858259      2.394099
  H      -6.754601      6.854020      4.167546
  H      -0.315938      2.494131      3.238870
  H      -2.058482      2.369749      3.528617
  H      -0.028101      0.295699      4.567784
  H      -1.309062     -1.417680      3.810861
  H      -5.173253      1.615260      1.559860
  H      -6.015417     -2.667628      0.211809
  H      -4.966836     -4.897568      0.647711
  H      -2.929363     -5.054852      2.071550
  H      -1.928679     -3.050401      3.055619
  H      -2.498783     -0.961917      7.917377
  H      -3.392239     -0.184821      6.620585
  H      -4.071192      0.490137      9.542083
  H      -6.294369     -0.030383      9.063385
  H      -5.047064     -2.434505      4.402769
  H      -9.579021     -1.816417      4.226351
  H     -11.275889     -0.759017      5.731154
  H     -10.554445      0.308813      7.862336
  H      -8.186730      0.336805      8.512832
  N      -3.687196      2.446241      5.617076
  N      -4.620420      2.231785      4.726798
  H      -6.980637      2.518111      6.261283
  H      -4.256369      1.715378      3.887079
  H      -5.190053      3.064959      4.518482
94
Coordinates from ORCA-job orca E -6255.918401169853
  N      -2.788655      4.445977      7.530414
  Mo     -2.306656      2.735408      6.679165
  N      -2.237667      1.149127      7.834934
  C      -1.195517      1.049209      8.853414
  C      -0.615567      2.426247      9.149204
  N      -0.435298      3.181361      7.880248
  C      -0.416366      4.649770      8.081877
  C      -1.821577      5.132795      8.389123
  C       0.727213      2.701977      7.090089
  C       0.479540      2.959541      5.608452
  N      -0.915696      2.655486      5.282216
  H      -1.866492      6.223192      8.216052
  H      -2.082437      4.977902      9.453929
  H      -0.072637      5.099457      7.140005
  H       0.295924      4.929861      8.877163
  H       1.163095      2.325046      5.020333
  H       0.714081      4.006224      5.336606
  H       0.808900      1.619292      7.254164
  H       1.657895      3.177351      7.443347
  H      -1.599301      0.629686      9.792311
  H      -0.408555      0.345833      8.515749
  H      -1.327671      2.992789      9.763751
  H       0.336589      2.356407      9.702110
  C      -4.102991      5.137164      7.593527
  C      -5.263516      4.416582      7.011071
  C      -5.940224      4.898676      5.916070
  C      -7.071113      4.339004      5.272992
  N      -7.561803      3.105441      5.685475
  C      -8.619487      2.488884      5.085121
  N      -9.307795      2.989445      4.105934
  C      -8.915876      4.242989      3.637169
  C      -9.643290      4.808804      2.579474
  C      -9.302403      6.057786      2.071345
  C      -8.224382      6.765441      2.622763
  C      -7.487866      6.225736      3.669548
  C      -7.806016      4.954951      4.196012
  C      -1.131519      2.078195      3.942453
  C      -1.000656      0.586228      4.035075
  C      -1.775877     -0.425932      3.586022
  C      -2.983383     -0.421332      2.762834
  N      -3.669889      0.711946      2.565195
  C      -4.749544      0.675519      1.741825
  N      -5.238949     -0.364246      1.104573
  C      -4.603003     -1.554203      1.324131
  C      -5.123783     -2.718345      0.710892
  C      -4.521125     -3.939735      0.921423
  C      -3.376892     -4.039262      1.745987
  C      -2.843815     -2.919171      2.349447
  C      -3.440902     -1.645819      2.160833
  C      -3.075308     -0.046841      7.695708
  C      -4.266994      0.040596      8.595280
  C      -5.551130     -0.276115      8.324142
  C      -6.083094     -0.844649      7.085673
  N      -5.241397     -1.434188      6.230232
  C      -5.760145     -1.935308      5.083189
  N      -7.020778     -1.937339      4.694555
  C      -7.913104     -1.367744      5.558846
  C      -9.286507     -1.358127      5.211882
  C     -10.214651     -0.800847      6.065590
  C      -9.804311     -0.221368      7.289263
  C      -8.469895     -0.204208      7.646504
  C      -7.491579     -0.783770      6.797683
  H      -3.999210      6.121773      7.101095
  H      -4.296946      5.340674      8.665804
  H      -5.615696      3.526835      7.542853
  H      -5.559238      5.821667      5.473137
  H      -8.877211      1.509132      5.491415
  H     -10.480817      4.238108      2.176283
  H      -9.875526      6.487514      1.248823
  H      -7.961972      7.749998      2.232870
  H      -6.662476      6.801283      4.089062
  H      -0.363660      2.470606      3.248940
  H      -2.106882      2.379027      3.550407
  H      -0.115341      0.276371      4.602638
  H      -1.409887     -1.420442      3.838003
  H      -5.270081      1.630355      1.608810
  H      -6.009606     -2.611469      0.084126
  H      -4.927401     -4.837685      0.453511
  H      -2.912149     -5.013055      1.906048
  H      -1.962282     -3.028317      2.979150
  H      -2.477020     -0.945912      7.945541
  H      -3.385835     -0.179751      6.653326
  H      -4.062854      0.469897      9.582415
  H      -6.281027     -0.074011      9.109158
  H      -5.039558     -2.409259      4.409769
  H      -9.573856     -1.802414      4.258184
  H     -11.272336     -0.799760      5.798280
  H     -10.549839      0.217864      7.953640
  H      -8.177810      0.256622      8.590018
  N      -3.717738      2.449971      5.662075
  N      -4.651935      2.229211      4.777137
  H      -7.035457      2.578019      6.399500
  H      -4.290015      1.714776      3.931855
  H      -5.236678      3.054080      4.577753
94
Coordinates from ORCA-job orca E -6255.918622492764
  N      -2.787927      4.460561      7.524182
  Mo     -2.315085      2.737283      6.689141
  N      -2.247584      1.167645      7.864342
  C      -1.201871      1.074560      8.879303
  C      -0.615068      2.451577      9.156654
  N      -0.440104      3.193001      7.879525
  C      -0.414041      4.663268      8.065667
  C      -1.816952      5.153208      8.373293
  C       0.717339      2.699583      7.089218
  C       0.466659      2.943317      5.606369
  N      -0.929952      2.640590      5.284559
  H      -1.861214      6.242262      8.192102
  H      -2.073015      5.007938      9.440714
  H      -0.072167      5.101745      7.118063
  H       0.302109      4.949145      8.855460
  H       1.147493      2.302604      5.021727
  H       0.703477      3.987135      5.325928
  H       0.793553      1.618098      7.264893
  H       1.651806      3.173288      7.435193
  H      -1.604699      0.667906      9.824192
  H      -0.420155      0.362795      8.546658
  H      -1.321134      3.026636      9.770161
  H       0.340120      2.383933      9.704470
  C      -4.099887      5.152565      7.586251
  C      -5.259888      4.430728      7.006303
  C      -5.936080      4.909225      5.909863
  C      -7.068406      4.349019      5.268361
  N      -7.567933      3.118305      5.682669
  C      -8.628317      2.508604      5.077747
  N      -9.311410      3.013026      4.096811
  C      -8.908317      4.262547      3.626122
  C      -9.630310      4.831898      2.566808
  C      -9.278586      6.076856      2.055881
  C      -8.194061      6.775950      2.605942
  C      -7.463664      6.232455      3.654681
  C      -7.794049      4.966403      4.185503
  C      -1.149596      2.052124      3.949747
  C      -1.025959      0.560486      4.054265
  C      -1.804023     -0.448049      3.601656
  C      -2.999768     -0.438786      2.762411
  N      -3.690155      0.693499      2.569013
  C      -4.756543      0.663467      1.728823
  N      -5.228937     -0.369480      1.067293
  C      -4.590412     -1.558894      1.281967
  C      -5.094500     -2.716282      0.642910
  C      -4.488633     -3.937834      0.845009
  C      -3.355921     -4.042791      1.685050
  C      -2.838453     -2.928333      2.312564
  C      -3.441427     -1.656478      2.135800
  C      -3.075507     -0.035973      7.728351
  C      -4.270078      0.037075      8.625935
  C      -5.551529     -0.290469      8.351544
  C      -6.082852     -0.840751      7.104464
  N      -5.239562     -1.394336      6.226473
  C      -5.758886     -1.869284      5.068022
  N      -7.021537     -1.873341      4.686295
  C      -7.915691     -1.342084      5.573284
  C      -9.291852     -1.341391      5.236235
  C     -10.222867     -0.833435      6.117733
  C      -9.813260     -0.295412      7.360605
  C      -8.476073     -0.265499      7.707046
  C      -7.494719     -0.794182      6.829051
  H      -3.996011      6.137965      7.095112
  H      -4.296350      5.355523      8.658748
  H      -5.607646      3.543501      7.548337
  H      -5.554293      5.828840      5.462313
  H      -8.895976      1.532659      5.486610
  H     -10.472646      4.267917      2.164033
  H      -9.847988      6.510002      1.232598
  H      -7.923169      7.757208      2.213405
  H      -6.632680      6.799722      4.074173
  H      -0.380578      2.436351      3.252496
  H      -2.124263      2.352364      3.555993
  H      -0.148595      0.247089      4.632081
  H      -1.449911     -1.444668      3.865092
  H      -5.279524      1.617116      1.599445
  H      -5.970683     -2.604311      0.003504
  H      -4.881665     -4.830832      0.356749
  H      -2.887108     -5.016020      1.836589
  H      -1.963871     -3.041755      2.951725
  H      -2.469672     -0.927866      7.983682
  H      -3.380332     -0.175163      6.685836
  H      -4.071488      0.461259      9.616210
  H      -6.282395     -0.105350      9.139619
  H      -5.036652     -2.314720      4.375739
  H      -9.579832     -1.756908      4.269814
  H     -11.282468     -0.840266      5.858090
  H     -10.561052      0.104053      8.047144
  H      -8.184350      0.162412      8.665768
  N      -3.730828      2.436614      5.683742
  N      -4.651032      2.180176      4.794860
  H      -7.066277      2.586436      6.381938
  H      -4.277490      1.638386      3.971499
  H      -5.245304      2.989526      4.562780
94
Coordinates from ORCA-job orca E -6255.919124820211
  N      -2.785187      4.466602      7.525959
  Mo     -2.318284      2.739662      6.693649
  N      -2.251078      1.174264      7.874106
  C      -1.201994      1.079646      8.885812
  C      -0.609423      2.455479      9.156156
  N      -0.436340      3.191886      7.875208
  C      -0.405455      4.662729      8.056289
  C      -1.806912      5.159614      8.367790
  C       0.717079      2.693050      7.082686
  C       0.459245      2.930990      5.599552
  N      -0.939396      2.627618      5.284287
  H      -1.847790      6.248014      8.181759
  H      -2.058759      5.021151      9.437148
  H      -0.066313      5.096262      7.105334
  H       0.315522      4.948873      8.841473
  H       1.137543      2.285480      5.017026
  H       0.697332      3.972386      5.311766
  H       0.793777      1.612386      7.262589
  H       1.653502      3.167466      7.422072
  H      -1.601869      0.676967      9.833633
  H      -0.424128      0.364428      8.551521
  H      -1.311140      3.035273      9.770371
  H       0.347604      2.386273      9.700587
  C      -4.098556      5.159987      7.593242
  C      -5.265846      4.440774      7.018236
  C      -5.944134      4.914435      5.921922
  C      -7.078498      4.347949      5.288994
  N      -7.583787      3.126255      5.726214
  C      -8.646958      2.510911      5.131905
  N      -9.324456      2.997911      4.139333
  C      -8.920477      4.240355      3.651318
  C      -9.642354      4.794737      2.584011
  C      -9.289944      6.031451      2.054228
  C      -8.204391      6.737729      2.592988
  C      -7.473903      6.208884      3.649109
  C      -7.805245      4.951520      4.198736
  C      -1.160133      2.018555      3.959334
  C      -1.041953      0.527228      4.084925
  C      -1.816642     -0.483217      3.630497
  C      -3.005459     -0.471628      2.780152
  N      -3.709403      0.656312      2.615543
  C      -4.776867      0.634874      1.776952
  N      -5.237679     -0.387181      1.091174
  C      -4.581322     -1.572603      1.270779
  C      -5.070733     -2.719124      0.601282
  C      -4.444792     -3.936102      0.765279
  C      -3.305587     -4.047258      1.595567
  C      -2.802735     -2.943776      2.253482
  C      -3.428359     -1.677488      2.118378
  C      -3.082462     -0.026677      7.739643
  C      -4.273377      0.048204      8.642059
  C      -5.556202     -0.271262      8.366207
  C      -6.084885     -0.816397      7.116899
  N      -5.236667     -1.367281      6.242025
  C      -5.748086     -1.836580      5.078350
  N      -7.007524     -1.836241      4.687431
  C      -7.906825     -1.303630      5.568591
  C      -9.279690     -1.296171      5.218032
  C     -10.215979     -0.779402      6.088628
  C      -9.814802     -0.239750      7.333224
  C      -8.481540     -0.221759      7.694778
  C      -7.494551     -0.760624      6.829260
  H      -3.994561      6.144917      7.101162
  H      -4.289030      5.364270      8.666424
  H      -5.615367      3.555851      7.559622
  H      -5.563488      5.830885      5.466990
  H      -8.914117      1.539281      5.551757
  H     -10.485078      4.225320      2.189946
  H      -9.859481      6.452736      1.224979
  H      -7.932426      7.712420      2.185369
  H      -6.641975      6.781458      4.059031
  H      -0.390162      2.388893      3.255862
  H      -2.133049      2.317441      3.560193
  H      -0.171543      0.218008      4.675086
  H      -1.468309     -1.479604      3.901635
  H      -5.309466      1.586252      1.670340
  H      -5.951210     -2.602428     -0.031209
  H      -4.826111     -4.820626      0.253011
  H      -2.819030     -5.016253      1.714283
  H      -1.920336     -3.061212      2.880768
  H      -2.478782     -0.922068      7.988023
  H      -3.394991     -0.160470      6.698618
  H      -4.070950      0.466757      9.633959
  H      -6.286904     -0.085940      9.154173
  H      -5.020215     -2.274005      4.387431
  H      -9.560506     -1.710696      4.249188
  H     -11.272646     -0.777914      5.817564
  H     -10.566351      0.168629      8.010245
  H      -8.197468      0.206304      8.655487
  N      -3.736342      2.437753      5.691220
  N      -4.661397      2.182787      4.806585
  H      -7.077698      2.603246      6.437825
  H      -4.294582      1.643621      3.977477
  H      -5.261343      2.990451      4.583494
94
Coordinates from ORCA-job orca E -6255.919506200556
  N      -2.771586      4.484282      7.525730
  Mo     -2.319533      2.744066      6.709292
  N      -2.258841      1.193128      7.906294
  C      -1.209377      1.102487      8.918253
  C      -0.605247      2.476801      9.169947
  N      -0.430729      3.195798      7.879246
  C      -0.386878      4.668369      8.041817
  C      -1.783681      5.181135      8.352764
  C       0.715156      2.677086      7.087996
  C       0.453602      2.899840      5.603150
  N      -0.948442      2.603922      5.294266
  H      -1.817378      6.267371      8.152951
  H      -2.030542      5.060064      9.425576
  H      -0.048235      5.086878      7.083917
  H       0.339877      4.958460      8.820124
  H       1.126124      2.242130      5.027342
  H       0.700294      3.935507      5.302322
  H       0.783619      1.598144      7.281074
  H       1.657335      3.146924      7.417748
  H      -1.611479      0.714993      9.871479
  H      -0.438278      0.376353      8.591675
  H      -1.300215      3.069798      9.779262
  H       0.352979      2.406511      9.712140
  C      -4.081394      5.184094      7.592949
  C      -5.254870      4.466029      7.027128
  C      -5.934392      4.926725      5.926944
  C      -7.071144      4.349731      5.307721
  N      -7.592744      3.149464      5.785412
  C      -8.656100      2.522305      5.203957
  N      -9.321217      2.978828      4.189489
  C      -8.906188      4.203475      3.665438
  C      -9.620350      4.728623      2.578374
  C      -9.257112      5.944811      2.009818
  C      -8.167130      6.659267      2.528773
  C      -7.444640      6.159136      3.604113
  C      -7.788310      4.923842      4.194490
  C      -1.176471      1.980193      3.978125
  C      -1.089819      0.488006      4.125119
  C      -1.871628     -0.511064      3.658063
  C      -3.040837     -0.482433      2.780346
  N      -3.761898      0.638648      2.648103
  C      -4.818201      0.631132      1.795076
  N      -5.253045     -0.373016      1.066851
  C      -4.574852     -1.551225      1.207378
  C      -5.031034     -2.680122      0.486319
  C      -4.379298     -3.888696      0.608167
  C      -3.246936     -4.008688      1.446887
  C      -2.777674     -2.922541      2.156574
  C      -3.430812     -1.666908      2.064790
  C      -3.088840     -0.009199      7.773775
  C      -4.286605      0.071889      8.667368
  C      -5.569372     -0.246247      8.386001
  C      -6.098928     -0.791899      7.137777
  N      -5.252737     -1.339213      6.258714
  C      -5.765860     -1.809727      5.096696
  N      -7.026928     -1.818651      4.712129
  C      -7.925215     -1.292210      5.598032
  C      -9.299549     -1.294725      5.252908
  C     -10.235789     -0.783337      6.126758
  C      -9.833056     -0.240392      7.369259
  C      -8.498612     -0.214247      7.725786
  C      -7.510979     -0.746147      6.856798
  H      -3.974009      6.166251      7.095867
  H      -4.268475      5.395412      8.665538
  H      -5.602497      3.587092      7.576632
  H      -5.554517      5.834832      5.455485
  H      -8.932793      1.566468      5.653688
  H     -10.465646      4.152855      2.199370
  H      -9.820933      6.343559      1.165709
  H      -7.885556      7.617429      2.089806
  H      -6.608812      6.737408      3.997599
  H      -0.397382      2.324081      3.271315
  H      -2.141552      2.293420      3.570625
  H      -0.239056      0.167447      4.737058
  H      -1.547450     -1.513463      3.939151
  H      -5.369047      1.575038      1.721305
  H      -5.906281     -2.556720     -0.152086
  H      -4.734893     -4.759800      0.056015
  H      -2.739082     -4.970324      1.530920
  H      -1.899085     -3.044020      2.788779
  H      -2.488300     -0.903777      8.033245
  H      -3.394179     -0.150480      6.731964
  H      -4.089589      0.493587      9.658961
  H      -6.301274     -0.056728      9.171707
  H      -5.038130     -2.241959      4.402800
  H      -9.581721     -1.712673      4.286015
  H     -11.293326     -0.787895      5.859223
  H     -10.584375      0.163573      8.049157
  H      -8.214604      0.213716      8.686491
  N      -3.741070      2.435795      5.713703
  N      -4.673338      2.181036      4.838859
  H      -7.092535      2.660773      6.535124
  H      -4.319780      1.633210      4.007322
  H      -5.278874      2.985786      4.621904
94
Coordinates from ORCA-job orca E -6255.919876626313
  N      -2.762255      4.495103      7.520587
  Mo     -2.323590      2.743113      6.721241
  N      -2.267054      1.205729      7.933850
  C      -1.216184      1.119428      8.944647
  C      -0.602241      2.492725      9.178264
  N      -0.428629      3.196025      7.878866
  C      -0.374730      4.670078      8.024523
  C      -1.767057      5.195530      8.334656
  C       0.709904      2.661525      7.087536
  C       0.443414      2.871869      5.602058
  N      -0.961141      2.580883      5.300178
  H      -1.795124      6.279640      8.122621
  H      -2.009451      5.089080      9.410177
  H      -0.037303      5.075574      7.060553
  H       0.356800      4.964491      8.796627
  H       1.111031      2.204628      5.031323
  H       0.695867      3.902848      5.290109
  H       0.772261      1.584141      7.291150
  H       1.657168      3.127677      7.407956
  H      -1.619199      0.745958      9.903120
  H      -0.451142      0.383946      8.624791
  H      -1.290511      3.097180      9.783901
  H       0.357980      2.422303      9.716937
  C      -4.067967      5.200087      7.586809
  C      -5.245900      4.482615      7.029482
  C      -5.926101      4.934823      5.926415
  C      -7.069186      4.355931      5.320696
  N      -7.603092      3.172853      5.826763
  C      -8.670837      2.540726      5.259046
  N      -9.331204      2.978361      4.233678
  C      -8.905548      4.187761      3.682012
  C      -9.616285      4.693627      2.583706
  C      -9.242912      5.892637      1.985809
  C      -8.144967      6.608478      2.486023
  C      -7.425795      6.127080      3.572208
  C      -7.780935      4.910236      4.193494
  C      -1.194647      1.941902      3.993215
  C      -1.127901      0.450084      4.159585
  C      -1.912417     -0.543123      3.685599
  C      -3.068034     -0.504787      2.789195
  N      -3.811717      0.604437      2.689969
  C      -4.861938      0.603950      1.829134
  N      -5.269891     -0.383998      1.064038
  C      -4.564457     -1.550022      1.165760
  C      -4.985769     -2.662386      0.398931
  C      -4.301858     -3.856674      0.478708
  C      -3.171599     -3.979124      1.320115
  C      -2.737071     -2.909642      2.075853
  C      -3.424032     -1.669705      2.027031
  C      -3.095942      0.002277      7.805405
  C      -4.297641      0.088459      8.693428
  C      -5.580228     -0.226343      8.406550
  C      -6.108990     -0.766222      7.156029
  N      -5.262205     -1.300157      6.269362
  C      -5.774874     -1.761580      5.103806
  N      -7.036817     -1.775124      4.722229
  C      -7.935959     -1.263265      5.615871
  C      -9.310973     -1.270455      5.273038
  C     -10.248719     -0.772904      6.153485
  C      -9.846705     -0.240637      7.400677
  C      -8.511762     -0.210509      7.754992
  C      -7.522258     -0.727094      6.879041
  H      -3.957781      6.179335      7.084591
  H      -4.252312      5.417955      8.658724
  H      -5.589722      3.607394      7.586920
  H      -5.545296      5.835821      5.442502
  H      -8.958058      1.599886      5.733272
  H     -10.467076      4.116575      2.219180
  H      -9.804256      6.276687      1.133278
  H      -7.854154      7.552568      2.023239
  H      -6.583264      6.706293      3.949902
  H      -0.410490      2.265261      3.282491
  H      -2.154867      2.262783      3.579196
  H      -0.291218      0.125395      4.788290
  H      -1.604851     -1.548742      3.974746
  H      -5.432624      1.537801      1.784413
  H      -5.859458     -2.537546     -0.241359
  H      -4.630378     -4.714923     -0.109229
  H      -2.637841     -4.929063      1.369700
  H      -1.859144     -3.030186      2.709225
  H      -2.497433     -0.890988      8.074126
  H      -3.397563     -0.146468      6.763511
  H      -4.103520      0.508946      9.686149
  H      -6.313345     -0.037237      9.191323
  H      -5.045840     -2.182868      4.404520
  H      -9.592603     -1.680956      4.302840
  H     -11.306614     -0.780517      5.887447
  H     -10.598839      0.152509      8.086024
  H      -8.229081      0.208870      8.720039
  N      -3.748484      2.427664      5.732482
  N      -4.681501      2.166782      4.862489
  H      -7.116661      2.701169      6.589831
  H      -4.333511      1.609350      4.032274
  H      -5.296083      2.964888      4.647029
94
Coordinates from ORCA-job orca E -6255.920219809524
  N      -2.750246      4.508050      7.512073
  Mo     -2.332020      2.738955      6.738266
  N      -2.276855      1.218495      7.970975
  C      -1.223750      1.140850      8.980040
  C      -0.598138      2.513368      9.188977
  N      -0.427646      3.195207      7.878490
  C      -0.360103      4.670777      8.000425
  C      -1.745457      5.213387      8.307806
  C       0.699778      2.639391      7.086551
  C       0.426828      2.835541      5.601238
  N      -0.981260      2.553005      5.308755
  H      -1.765278      6.294000      8.077309
  H      -1.982287      5.128009      9.386651
  H      -0.023386      5.058413      7.028888
  H       0.377117      4.970960      8.764838
  H       1.086994      2.156749      5.035350
  H       0.686551      3.860883      5.276715
  H       0.752245      1.563875      7.302788
  H       1.654525      3.098741      7.394825
  H      -1.627911      0.787290      9.945617
  H      -0.465921      0.393551      8.670909
  H      -1.277261      3.132563      9.789953
  H       0.365176      2.443418      9.722238
  C      -4.048152      5.222850      7.576200
  C      -5.231778      4.504889      7.035189
  C      -5.914428      4.941534      5.926845
  C      -7.065157      4.361963      5.336558
  N      -7.618376      3.205181      5.879332
  C      -8.691754      2.567467      5.328946
  N      -9.340185      2.977282      4.284487
  C      -8.891861      4.159231      3.690613
  C      -9.587984      4.633585      2.569427
  C      -9.192243      5.802983      1.928426
  C      -8.085384      6.519385      2.407749
  C      -7.380643      6.068931      3.516762
  C      -7.760211      4.883768      4.183590
  C      -1.223757      1.902026      4.011299
  C      -1.179653      0.411259      4.195076
  C      -1.968739     -0.571137      3.710786
  C      -3.107037     -0.511806      2.791850
  N      -3.869975      0.585956      2.728613
  C      -4.912381      0.598479      1.857799
  N      -5.290876     -0.365700      1.048335
  C      -4.557727     -1.517478      1.104424
  C      -4.936934     -2.603852      0.279991
  C      -4.218521     -3.780033      0.312212
  C      -3.095658     -3.911524      1.162492
  C      -2.702927     -2.868332      1.975599
  C      -3.425651     -1.647954      1.974358
  C      -3.104031      0.011800      7.856039
  C      -4.313063      0.109984      8.732447
  C      -5.594732     -0.202606      8.438468
  C      -6.122687     -0.745527      7.189035
  N      -5.276199     -1.268263      6.295386
  C      -5.790567     -1.727837      5.130045
  N      -7.053815     -1.746819      4.752513
  C      -7.952528     -1.247384      5.653500
  C      -9.328746     -1.261226      5.315701
  C     -10.267303     -0.780367      6.204790
  C      -9.864571     -0.259808      7.456567
  C      -8.528241     -0.221080      7.805066
  C      -7.537665     -0.718282      6.919354
  H      -3.934008      6.195824      7.062758
  H      -4.227369      5.453683      8.646573
  H      -5.568435      3.635334      7.608394
  H      -5.529890      5.830533      5.424094
  H      -8.998816      1.652334      5.839826
  H     -10.445300      4.055905      2.221494
  H      -9.742120      6.163140      1.058162
  H      -7.775207      7.439264      1.910028
  H      -6.529747      6.648243      3.875739
  H      -0.435863      2.204506      3.295763
  H      -2.179730      2.232020      3.592771
  H      -0.360126      0.080266      4.842715
  H      -1.685765     -1.582547      4.006065
  H      -5.502953      1.520641      1.846292
  H      -5.805055     -2.473399     -0.366840
  H      -4.514290     -4.617907     -0.320863
  H      -2.535178     -4.847223      1.173497
  H      -1.830767     -2.990683      2.616575
  H      -2.507253     -0.875217      8.148478
  H      -3.397628     -0.158089      6.814625
  H      -4.125433      0.537100      9.723677
  H      -6.330197     -0.006154      9.219394
  H      -5.061360     -2.141323      4.425846
  H      -9.610918     -1.664739      4.342724
  H     -11.326163     -0.794500      5.942818
  H     -10.616800      0.119137      8.149837
  H      -8.245943      0.190888      8.773633
  N      -3.762784      2.414514      5.760664
  N      -4.702219      2.143626      4.903792
  H      -7.147069      2.765698      6.672728
  H      -4.372523      1.561917      4.079179
  H      -5.322831      2.936676      4.686035
94
Coordinates from ORCA-job orca E -6255.920528412751
  N      -2.738399      4.521032      7.504629
  Mo     -2.340302      2.738325      6.752916
  N      -2.286296      1.229432      8.000864
  C      -1.229504      1.156606      9.006564
  C      -0.592187      2.527115      9.195396
  N      -0.425683      3.191796      7.876036
  C      -0.345351      4.668252      7.979970
  C      -1.723925      5.226611      8.286886
  C       0.689847      2.617072      7.081357
  C       0.409039      2.802864      5.596163
  N      -1.003635      2.530981      5.313856
  H      -1.734324      6.304450      8.042748
  H      -1.956501      5.156728      9.367866
  H      -0.009877      5.041761      7.002545
  H       0.397774      4.971199      8.737589
  H       1.059857      2.113395      5.032369
  H       0.676011      3.823079      5.261504
  H       0.732103      1.542912      7.306594
  H       1.652185      3.068371      7.378331
  H      -1.632482      0.818728      9.978259
  H      -0.478658      0.399855      8.704037
  H      -1.261478      3.159080      9.794083
  H       0.374545      2.455540      9.722287
  C      -4.031070      5.244433      7.568214
  C      -5.220704      4.524764      7.043139
  C      -5.905040      4.945610      5.929475
  C      -7.063768      4.367765      5.352670
  N      -7.635517      3.236918      5.927660
  C      -8.721115      2.602704      5.398475
  N      -9.359802      2.989123      4.338644
  C      -8.886344      4.140370      3.705270
  C      -9.567654      4.586599      2.563827
  C      -9.147754      5.725519      1.884403
  C      -8.031291      6.438983      2.345125
  C      -7.340347      6.015920      3.473758
  C      -7.744580      4.861868      4.179769
  C      -1.258471      1.864527      4.027090
  C      -1.235389      0.374909      4.227784
  C      -2.026044     -0.601707      3.737287
  C      -3.149126     -0.531738      2.797668
  N      -3.945041      0.542840      2.772478
  C      -4.980906      0.558520      1.893072
  N      -5.319912     -0.381603      1.039998
  C      -4.545607     -1.507506      1.048118
  C      -4.873162     -2.565773      0.166807
  C      -4.108191     -3.712391      0.149729
  C      -2.989423     -3.843022      1.005489
  C      -2.646858     -2.827825      1.874515
  C      -3.418650     -1.638389      1.924410
  C      -3.115174      0.022355      7.898492
  C      -4.328055      0.132473      8.767597
  C      -5.609730     -0.175745      8.469285
  C      -6.138323     -0.722969      7.221393
  N      -5.293579     -1.246702      6.326535
  C      -5.810696     -1.707846      5.163204
  N      -7.074477     -1.725030      4.786727
  C      -7.971409     -1.226740      5.689996
  C      -9.348397     -1.242093      5.355854
  C     -10.286080     -0.768441      6.249610
  C      -9.881190     -0.253618      7.503050
  C      -8.543735     -0.211298      7.847261
  C      -7.553972     -0.700032      6.956032
  H      -3.915367      6.210562      7.042313
  H      -4.203742      5.488755      8.636837
  H      -5.549462      3.658624      7.628100
  H      -5.515225      5.822784      5.410041
  H      -9.046988      1.712379      5.940303
  H     -10.433197      4.011870      2.231739
  H      -9.686064      6.064453      0.998508
  H      -7.701304      7.334856      1.817226
  H      -6.480172      6.592497      3.815089
  H      -0.468501      2.145602      3.305215
  H      -2.210861      2.203003      3.606014
  H      -0.428853      0.042205      4.890732
  H      -1.758728     -1.616315      4.037159
  H      -5.603255      1.459449      1.917714
  H      -5.738585     -2.437649     -0.484199
  H      -4.363504     -4.527990     -0.528537
  H      -2.392010     -4.755158      0.975415
  H      -1.776874     -2.944203      2.519344
  H      -2.520548     -0.860360      8.207787
  H      -3.405610     -0.162712      6.858750
  H      -4.143231      0.565037      9.757085
  H      -6.346411      0.029798      9.246747
  H      -5.082976     -2.123394      4.458249
  H      -9.631863     -1.642182      4.381805
  H     -11.345677     -0.785731      5.990812
  H     -10.632310      0.118403      8.201314
  H      -8.260591      0.197278      8.817018
  N      -3.777466      2.410882      5.785173
  N      -4.721501      2.131256      4.939169
  H      -7.181151      2.811805      6.734583
  H      -4.404482      1.531091      4.119101
  H      -5.349849      2.918671      4.722654
94
Coordinates from ORCA-job orca E -6255.920786113474
  N      -2.733064      4.520557      7.489980
  Mo     -2.346882      2.724989      6.763677
  N      -2.290641      1.228281      8.028357
  C      -1.231292      1.164825      9.032411
  C      -0.588623      2.535499      9.202008
  N      -0.424696      3.182905      7.873620
  C      -0.336938      4.660138      7.958431
  C      -1.711896      5.230111      8.260740
  C       0.683863      2.593357      7.081284
  C       0.398401      2.766431      5.595107
  N      -1.017225      2.499614      5.321628
  H      -1.715448      6.304500      8.001482
  H      -1.943125      5.176279      9.342877
  H      -0.001100      5.019464      6.975852
  H       0.409140      4.968663      8.710910
  H       1.042815      2.067732      5.035488
  H       0.669087      3.781861      5.249282
  H       0.719616      1.521224      7.316711
  H       1.650454      3.041144      7.369757
  H      -1.632514      0.840849     10.009585
  H      -0.483257      0.402261      8.737805
  H      -1.252972      3.177569      9.795542
  H       0.380014      2.466745      9.725816
  C      -4.020932      5.254586      7.547812
  C      -5.219118      4.535699      7.040152
  C      -5.906497      4.947328      5.925176
  C      -7.072408      4.371685      5.362176
  N      -7.659615      3.265505      5.969074
  C      -8.756546      2.633919      5.462067
  N      -9.390014      2.997946      4.391116
  C      -8.898000      4.120520      3.721719
  C      -9.569989      4.538901      2.564414
  C      -9.131744      5.648459      1.848928
  C      -8.006319      6.360325      2.288977
  C      -7.323407      5.964312      3.432436
  C      -7.745596      4.839707      4.174405
  C      -1.280832      1.821433      4.043563
  C      -1.269229      0.332782      4.255200
  C      -2.059665     -0.639014      3.757542
  C      -3.172754     -0.554831      2.804627
  N      -3.992351      0.500987      2.813552
  C      -5.023734      0.525021      1.928017
  N      -5.333376     -0.390228      1.038214
  C      -4.527183     -1.493151      1.003645
  C      -4.814187     -2.520273      0.072819
  C      -4.010978     -3.638886      0.010272
  C      -2.893598     -3.772233      0.867620
  C      -2.591208     -2.787931      1.785441
  C      -3.403623     -1.629159      1.882734
  C      -3.121624      0.021823      7.940774
  C      -4.335358      0.145280      8.806673
  C      -5.618724     -0.152909      8.506115
  C      -6.149481     -0.697456      7.257984
  N      -5.305084     -1.214606      6.359009
  C      -5.822375     -1.663979      5.191597
  N      -7.085614     -1.673331      4.813045
  C      -7.982594     -1.183184      5.720803
  C      -9.358922     -1.191090      5.384536
  C     -10.296809     -0.726895      6.282480
  C      -9.892460     -0.229059      7.543011
  C      -8.555348     -0.193100      7.889349
  C      -7.565132     -0.671795      6.993131
  H      -3.901099      6.210669      7.004761
  H      -4.186214      5.518511      8.612804
  H      -5.543429      3.673863      7.633008
  H      -5.511311      5.814185      5.392550
  H      -9.094855      1.765041      6.030511
  H     -10.443243      3.966241      2.249416
  H      -9.662890      5.965919      0.950840
  H      -7.661889      7.233835      1.733563
  H      -6.454994      6.539169      3.755014
  H      -0.491579      2.089643      3.315917
  H      -2.231811      2.163470      3.622061
  H      -0.472470      0.000276      4.929935
  H      -1.805898     -1.657507      4.058009
  H      -5.668878      1.408391      1.983047
  H      -5.678152     -2.391185     -0.579903
  H      -4.233879     -4.429792     -0.707541
  H      -2.265367     -4.661253      0.798746
  H      -1.720457     -2.900041      2.430440
  H      -2.528661     -0.857332      8.263286
  H      -3.411878     -0.175713      6.903263
  H      -4.149123      0.578295      9.795757
  H      -6.354921      0.060101      9.281828
  H      -5.095001     -2.074764      4.483613
  H      -9.641440     -1.578198      4.404958
  H     -11.356073     -0.739284      6.022151
  H     -10.643761      0.133641      8.245985
  H      -8.273590      0.202043      8.864887
  N      -3.787406      2.387586      5.803149
  N      -4.738428      2.100187      4.969362
  H      -7.213438      2.869653      6.792046
  H      -4.438560      1.478598      4.157322
  H      -5.370781      2.884132      4.752681
94
Coordinates from ORCA-job orca E -6255.920957053607
  N      -2.726758      4.525903      7.481358
  Mo     -2.355361      2.719513      6.775314
  N      -2.299183      1.232783      8.053653
  C      -1.235745      1.174732      9.053617
  C      -0.585003      2.543266      9.205838
  N      -0.424206      3.176188      7.869966
  C      -0.327141      4.653741      7.939679
  C      -1.697526      5.235851      8.242131
  C       0.676173      2.571176      7.078453
  C       0.385165      2.732519      5.591926
  N      -1.034035      2.474030      5.328849
  H      -1.694219      6.307641      7.972519
  H      -1.925605      5.193552      9.325301
  H       0.007409      5.001046      6.952397
  H       0.423749      4.965082      8.686240
  H       1.020476      2.023692      5.034826
  H       0.661246      3.742833      5.235738
  H       0.703804      1.500960      7.323288
  H       1.647549      3.013792      7.358680
  H      -1.633694      0.862903     10.036089
  H      -0.492538      0.405517      8.763771
  H      -1.242817      3.195142      9.796022
  H       0.385780      2.474559      9.725688
  C      -4.009251      5.270508      7.532636
  C      -5.212842      4.548885      7.040859
  C      -5.900054      4.942499      5.919713
  C      -7.070438      4.363281      5.369368
  N      -7.675228      3.283055      6.006823
  C      -8.781541      2.655015      5.516978
  N      -9.406753      2.995897      4.433547
  C      -8.895993      4.089534      3.731955
  C      -9.557883      4.481812      2.559703
  C      -9.101004      5.562231      1.811944
  C      -7.966753      6.270705      2.233994
  C      -7.292997      5.899909      3.391278
  C      -7.733929      4.805017      4.165984
  C      -1.309170      1.783785      4.059626
  C      -1.312201      0.296069      4.281839
  C      -2.102694     -0.670888      3.775529
  C      -3.201370     -0.574818      2.806099
  N      -4.049121      0.457089      2.846713
  C      -5.071503      0.489860      1.950334
  N      -5.345293     -0.397328      1.021508
  C      -4.507519     -1.475191      0.952008
  C      -4.753698     -2.470082     -0.024101
  C      -3.916007     -3.560713     -0.123536
  C      -2.803700     -3.696436      0.740152
  C      -2.541481     -2.743310      1.702196
  C      -3.390630     -1.615596      1.838272
  C      -3.132061      0.027549      7.976459
  C      -4.343951      0.158043      8.844053
  C      -5.629217     -0.133415      8.544571
  C      -6.163787     -0.671641      7.295177
  N      -5.321114     -1.179705      6.389381
  C      -5.839732     -1.614278      5.217234
  N      -7.103152     -1.615869      4.839196
  C      -7.999227     -1.138071      5.754671
  C      -9.375723     -1.140039      5.419379
  C     -10.312604     -0.690147      6.325210
  C      -9.907083     -0.212666      7.593419
  C      -8.569594     -0.181141      7.938807
  C      -7.580122     -0.644753      7.033741
  H      -3.886319      6.216236      6.972515
  H      -4.168320      5.553773      8.593449
  H      -5.533971      3.694338      7.645122
  H      -5.499710      5.796317      5.370298
  H      -9.133817      1.808098      6.109763
  H     -10.438595      3.912668      2.259357
  H      -9.624413      5.859399      0.902430
  H      -7.607864      7.122074      1.653872
  H      -6.416656      6.471094      3.698208
  H      -0.519866      2.037406      3.326568
  H      -2.257983      2.131870      3.638080
  H      -0.526458     -0.038211      4.968498
  H      -1.862159     -1.692612      4.077840
  H      -5.739582      1.353903      2.031029
  H      -5.613766     -2.339720     -0.681685
  H      -4.106742     -4.326495     -0.876989
  H      -2.147476     -4.561967      0.639951
  H      -1.673008     -2.853073      2.351256
  H      -2.539533     -0.849844      8.304424
  H      -3.424071     -0.174892      6.940940
  H      -4.154267      0.588820      9.833448
  H      -6.363719      0.081860      9.321074
  H      -5.113580     -2.017738      4.503605
  H      -9.658987     -1.512102      4.434170
  H     -11.372119     -0.698256      6.065680
  H     -10.657907      0.136692      8.303651
  H      -8.287434      0.196698      8.920885
  N      -3.800875      2.376557      5.823184
  N      -4.757709      2.082170      4.999452
  H      -7.248245      2.907464      6.860084
  H      -4.468136      1.451822      4.188812
  H      -5.397998      2.861063      4.788989
94
Coordinates from ORCA-job orca E -6255.921105430035
  N      -2.722594      4.521859      7.465341
  Mo     -2.364131      2.704374      6.784077
  N      -2.304063      1.225192      8.075013
  C      -1.237638      1.175507      9.072091
  C      -0.581913      2.543044      9.208538
  N      -0.425314      3.162794      7.866275
  C      -0.321561      4.640493      7.922677
  C      -1.688855      5.232198      8.221461
  C       0.668482      2.545193      7.076035
  C       0.374040      2.699035      5.589643
  N      -1.047827      2.446737      5.335687
  H      -1.678993      6.301619      7.943247
  H      -1.918199      5.198638      9.304375
  H       0.014897      4.977433      6.932599
  H       0.430974      4.954882      8.666379
  H       1.001558      1.983455      5.032694
  H       0.652994      3.706272      5.227251
  H       0.686947      1.476204      7.326817
  H       1.643962      2.981805      7.351302
  H      -1.632625      0.874928     10.059263
  H      -0.496851      0.401511      8.788281
  H      -1.234810      3.202970      9.795346
  H       0.390831      2.475950      9.725004
  C      -3.998448      5.279389      7.502571
  C      -5.206516      4.552436      7.029933
  C      -5.895403      4.926199      5.903244
  C      -7.073276      4.346949      5.368682
  N      -7.697979      3.295213      6.037235
  C      -8.820654      2.680026      5.569609
  N      -9.441071      3.002285      4.477625
  C      -8.907613      4.061491      3.742163
  C      -9.562303      4.431174      2.558421
  C      -9.082668      5.477008      1.776416
  C      -7.932545      6.172950      2.174971
  C      -7.265346      5.824177      3.342897
  C      -7.729355      4.764878      4.152489
  C      -1.332885      1.751321      4.072024
  C      -1.331401      0.263905      4.297180
  C      -2.115085     -0.701530      3.780372
  C      -3.204311     -0.591849      2.801004
  N      -4.081294      0.412123      2.878300
  C      -5.096549      0.455861      1.972829
  N      -5.335360     -0.399077      1.004622
  C      -4.465626     -1.449036      0.898532
  C      -4.673217     -2.409325     -0.119913
  C      -3.801518     -3.469953     -0.254536
  C      -2.693015     -3.607834      0.614231
  C      -2.469294     -2.687427      1.617108
  C      -3.353763     -1.593814      1.788860
  C      -3.140329      0.021630      8.012000
  C      -4.351744      0.166551      8.878687
  C      -5.641334     -0.110170      8.581594
  C      -6.188182     -0.639696      7.333183
  N      -5.355783     -1.146453      6.417146
  C      -5.885011     -1.565067      5.244177
  N      -7.150511     -1.550279      4.873450
  C      -8.037747     -1.079373      5.801166
  C      -9.416555     -1.069689      5.475948
  C     -10.344728     -0.632088      6.396191
  C      -9.928086     -0.178628      7.669875
  C      -8.587909     -0.156387      8.005378
  C      -7.606772     -0.606315      7.084168
  H      -3.871049      6.209777      6.918564
  H      -4.151703      5.589896      8.556409
  H      -5.521536      3.705069      7.646897
  H      -5.489184      5.766071      5.336904
  H      -9.188262      1.856644      6.186081
  H     -10.455774      3.872352      2.276816
  H      -9.600324      5.756168      0.857931
  H      -7.555580      6.997929      1.568718
  H      -6.375337      6.384541      3.629438
  H      -0.550379      2.005381      3.331454
  H      -2.285843      2.096106      3.656853
  H      -0.549624     -0.067118      4.989924
  H      -1.879273     -1.727207      4.075222
  H      -5.787233      1.298707      2.080768
  H      -5.530681     -2.278844     -0.780823
  H      -3.962019     -4.209260     -1.040761
  H      -2.010274     -4.448613      0.484445
  H      -1.604525     -2.793941      2.272674
  H      -2.550299     -0.853065      8.351349
  H      -3.431670     -0.189280      6.978289
  H      -4.156776      0.595871      9.867653
  H      -6.371358      0.114910      9.359304
  H      -5.166951     -1.966885      4.521405
  H      -9.708338     -1.425199      4.487071
  H     -11.406179     -0.631349      6.144441
  H     -10.672572      0.158197      8.392738
  H      -8.297600      0.200402      8.992706
  N      -3.815518      2.355718      5.841573
  N      -4.780804      2.047095      5.032963
  H      -7.296297      2.943221      6.912192
  H      -4.506577      1.400174      4.230209
  H      -5.428770      2.819352      4.823387
94
Coordinates from ORCA-job orca E -6255.921191520442
  N      -2.728691      4.515855      7.459560
  Mo     -2.375306      2.690191      6.798081
  N      -2.306129      1.217340      8.099817
  C      -1.234888      1.177616      9.091876
  C      -0.579950      2.546764      9.214726
  N      -0.430427      3.156546      7.867193
  C      -0.326109      4.634454      7.912806
  C      -1.692113      5.229145      8.210959
  C       0.660327      2.533031      7.076541
  C       0.359300      2.678656      5.590463
  N      -1.063993      2.425697      5.346767
  H      -1.681519      6.296914      7.927156
  H      -1.920393      5.200545      9.293991
  H       0.008282      4.964139      6.919626
  H       0.428465      4.953874      8.652285
  H       0.982343      1.959617      5.033090
  H       0.636522      3.684145      5.221772
  H       0.677761      1.465348      7.332721
  H       1.636916      2.970272      7.346383
  H      -1.623280      0.883622     10.083618
  H      -0.494187      0.402642      8.810062
  H      -1.230970      3.210661      9.799311
  H       0.395179      2.484961      9.727375
  C      -3.999050      5.286042      7.484339
  C      -5.215155      4.561592      7.028189
  C      -5.898699      4.921271      5.893642
  C      -7.082155      4.346536      5.367556
  N      -7.731171      3.326043      6.062658
  C      -8.861532      2.719004      5.602573
  N      -9.464558      3.017357      4.494233
  C      -8.904768      4.042615      3.731585
  C      -9.541570      4.388040      2.530509
  C      -9.034263      5.398913      1.720692
  C      -7.873240      6.083442      2.107546
  C      -7.224225      5.758884      3.292471
  C      -7.718314      4.737424      4.131690
  C      -1.358140      1.732625      4.083085
  C      -1.344289      0.243520      4.298526
  C      -2.120410     -0.722695      3.771663
  C      -3.213254     -0.607301      2.796217
  N      -4.119210      0.366207      2.917300
  C      -5.136925      0.420052      2.014854
  N      -5.356833     -0.403955      1.015596
  C      -4.458798     -1.424942      0.866525
  C      -4.648600     -2.353745     -0.183917
  C      -3.749468     -3.384974     -0.362383
  C      -2.629456     -3.521538      0.491551
  C      -2.422592     -2.630978      1.524756
  C      -3.336966     -1.570957      1.743895
  C      -3.141645      0.011685      8.050863
  C      -4.348677      0.157104      8.923496
  C      -5.640947     -0.109277      8.628009
  C      -6.193656     -0.624843      7.375804
  N      -5.366360     -1.133118      6.456153
  C      -5.898021     -1.536113      5.279122
  N      -7.162765     -1.505250      4.907533
  C      -8.046626     -1.037879      5.839995
  C      -9.426182     -1.022908      5.517353
  C     -10.351917     -0.594196      6.444300
  C      -9.932217     -0.153767      7.721491
  C      -8.591471     -0.137069      8.054823
  C      -7.612552     -0.580173      7.127586
  H      -3.864709      6.202131      6.879945
  H      -4.144947      5.620548      8.531606
  H      -5.536993      3.726724      7.657930
  H      -5.478180      5.743172      5.311255
  H      -9.252744      1.923914      6.241104
  H     -10.443181      3.838056      2.257651
  H      -9.537730      5.658069      0.788577
  H      -7.473365      6.880158      1.478619
  H      -6.324480      6.308803      3.568971
  H      -0.585103      1.996234      3.335851
  H      -2.317168      2.074034      3.678862
  H      -0.557325     -0.086937      4.985470
  H      -1.874302     -1.750335      4.049906
  H      -5.851744      1.236918      2.160692
  H      -5.514703     -2.224398     -0.833614
  H      -3.897055     -4.100914     -1.172342
  H      -1.924905     -4.337593      0.325687
  H      -1.548918     -2.735975      2.168282
  H      -2.547730     -0.860895      8.389254
  H      -3.440441     -0.200955      7.020153
  H      -4.147913      0.579769      9.914149
  H      -6.368580      0.117091      9.407628
  H      -5.182925     -1.936134      4.552762
  H      -9.720394     -1.368914      4.525895
  H     -11.413862     -0.588483      6.194664
  H     -10.675142      0.176557      8.448908
  H      -8.298837      0.206249      9.046234
  N      -3.834317      2.330366      5.871115
  N      -4.803930      1.996514      5.078025
  H      -7.337071      3.003642      6.934778
  H      -4.535283      1.325036      4.296065
  H      -5.456668      2.759321      4.849879
94
Coordinates from ORCA-job orca E -6255.921297524438
  N      -2.715023      4.515703      7.453526
  Mo     -2.363919      2.686581      6.801229
  N      -2.310722      1.220699      8.109942
  C      -1.246961      1.177803      9.109793
  C      -0.584162      2.543048      9.230099
  N      -0.423666      3.145781      7.880593
  C      -0.313785      4.624089      7.920544
  C      -1.679387      5.227325      8.206948
  C       0.667617      2.513636      7.097722
  C       0.375710      2.657289      5.609809
  N      -1.046957      2.410083      5.357926
  H      -1.662215      6.293881      7.918665
  H      -1.913362      5.205501      9.289220
  H       0.027918      4.948401      6.928016
  H       0.437493      4.943715      8.663266
  H       1.000276      1.934173      5.059129
  H       0.660545      3.660313      5.239816
  H       0.677583      1.446674      7.357510
  H       1.645711      2.945360      7.371293
  H      -1.645027      0.891528     10.100004
  H      -0.510057      0.396069      8.837257
  H      -1.234053      3.213967      9.807830
  H       0.387696      2.477281      9.748416
  C      -3.985098      5.286536      7.464443
  C      -5.199650      4.556911      7.010048
  C      -5.888675      4.904733      5.874911
  C      -7.071510      4.317180      5.361517
  N      -7.715225      3.308169      6.075929
  C      -8.841430      2.684394      5.628206
  N      -9.448314      2.958430      4.515980
  C      -8.894256      3.972532      3.733580
  C      -9.535224      4.291910      2.527594
  C      -9.034157      5.288660      1.696739
  C      -7.874223      5.984387      2.067005
  C      -7.221507      5.685628      3.256700
  C      -7.710195      4.679903      4.118065
  C      -1.337875      1.724332      4.090363
  C      -1.345621      0.234384      4.301292
  C      -2.129095     -0.716866      3.759413
  C      -3.210946     -0.578132      2.773800
  N      -4.111840      0.399440      2.901378
  C      -5.122750      0.469496      1.992448
  N      -5.341559     -0.341357      0.982357
  C      -4.446250     -1.362867      0.823818
  C      -4.630713     -2.276038     -0.241448
  C      -3.730643     -3.304147     -0.431218
  C      -2.614022     -3.453383      0.424960
  C      -2.412344     -2.579349      1.473162
  C      -3.329511     -1.523878      1.705062
  C      -3.156854      0.021974      8.063740
  C      -4.365084      0.186201      8.931200
  C      -5.659210     -0.075133      8.639155
  C      -6.221507     -0.607560      7.398773
  N      -5.405521     -1.137834      6.481334
  C      -5.949752     -1.559874      5.316949
  N      -7.217656     -1.528417      4.955483
  C      -8.089869     -1.035915      5.885847
  C      -9.471747     -1.016507      5.573569
  C     -10.386820     -0.561677      6.498773
  C      -9.953593     -0.100551      7.763843
  C      -8.610245     -0.088869      8.086460
  C      -7.642011     -0.557351      7.160842
  H      -3.847265      6.198566      6.854468
  H      -4.137787      5.628989      8.508405
  H      -5.516062      3.722266      7.643489
  H      -5.477278      5.723461      5.281854
  H      -9.230445      1.903667      6.285335
  H     -10.435033      3.732834      2.267642
  H      -9.541169      5.528105      0.761309
  H      -7.477804      6.768651      1.420511
  H      -6.322241      6.243332      3.519196
  H      -0.556466      1.979291      3.349008
  H      -2.289254      2.078908      3.679050
  H      -0.574036     -0.110520      4.998273
  H      -1.904098     -1.750299      4.035090
  H      -5.835029      1.287038      2.145038
  H      -5.492783     -2.135689     -0.894310
  H      -3.874028     -4.007296     -1.253082
  H      -1.907558     -4.265647      0.249074
  H      -1.540862     -2.692797      2.117877
  H      -2.573987     -0.854062      8.412390
  H      -3.454776     -0.196646      7.033932
  H      -4.162473      0.620165      9.916650
  H      -6.382917      0.170149      9.416815
  H      -5.243489     -1.980807      4.593585
  H      -9.776598     -1.379720      4.591578
  H     -11.450559     -0.552473      6.257042
  H     -10.687851      0.250819      8.490220
  H      -8.307352      0.271820      9.068720
  N      -3.813855      2.326062      5.861281
  N      -4.785662      2.004612      5.067857
  H      -7.307404      3.002054      6.964274
  H      -4.522602      1.342995      4.274879
  H      -5.440211      2.770265      4.853942
94
Coordinates from ORCA-job orca E -6255.921425884397
  N      -2.716065      4.516703      7.450624
  Mo     -2.372142      2.683689      6.805221
  N      -2.319512      1.222062      8.118892
  C      -1.252983      1.178868      9.115727
  C      -0.587057      2.543258      9.230286
  N      -0.428110      3.140828      7.878356
  C      -0.314107      4.618912      7.913067
  C      -1.677113      5.227380      8.199711
  C       0.660638      2.504243      7.095731
  C       0.365470      2.642867      5.608244
  N      -1.058168      2.397443      5.359955
  H      -1.656902      6.292710      7.907150
  H      -1.909007      5.210104      9.282521
  H       0.026576      4.938925      6.918748
  H       0.439605      4.938773      8.653211
  H       0.987121      1.915728      5.059500
  H       0.651966      3.643470      5.233012
  H       0.669988      1.438197      7.359151
  H       1.639486      2.936189      7.366061
  H      -1.648395      0.895956     10.108005
  H      -0.518834      0.394711      8.842755
  H      -1.234550      3.217134      9.807319
  H       0.385894      2.477641      9.746537
  C      -3.980699      5.294938      7.452815
  C      -5.199434      4.567473      7.007716
  C      -5.885705      4.906741      5.868473
  C      -7.073483      4.322671      5.363606
  N      -7.723852      3.328148      6.091531
  C      -8.856302      2.708296      5.653750
  N      -9.461389      2.972201      4.538120
  C      -8.899474      3.970819      3.741068
  C      -9.537915      4.279662      2.531145
  C      -9.029482      5.262455      1.688008
  C      -7.864557      5.954440      2.049465
  C      -7.213831      5.665521      3.242744
  C      -7.709916      4.673808      4.116106
  C      -1.349314      1.709198      4.094009
  C      -1.354968      0.219341      4.305485
  C      -2.133197     -0.732646      3.757937
  C      -3.210706     -0.591262      2.767309
  N      -4.117747      0.379225      2.901485
  C      -5.125592      0.452251      1.990037
  N      -5.334141     -0.347477      0.969018
  C      -4.431178     -1.360664      0.802021
  C      -4.602569     -2.260576     -0.276858
  C      -3.694086     -3.279296     -0.475262
  C      -2.581827     -3.432944      0.385862
  C      -2.392250     -2.572181      1.447052
  C      -3.317831     -1.525551      1.687375
  C      -3.165186      0.023060      8.076192
  C      -4.367539      0.182428      8.952146
  C      -5.661976     -0.078028      8.663369
  C      -6.224033     -0.600498      7.419130
  N      -5.405358     -1.116866      6.496526
  C      -5.947192     -1.523361      5.325326
  N      -7.214677     -1.489440      4.962482
  C      -8.089318     -1.011970      5.898444
  C      -9.471003     -0.992293      5.585045
  C     -10.388358     -0.552297      6.515360
  C      -9.957262     -0.104284      7.785822
  C      -8.614050     -0.091824      8.109299
  C      -7.643977     -0.547835      7.179508
  H      -3.837221      6.198465      6.831621
  H      -4.130552      5.650285      8.492731
  H      -5.522129      3.742994      7.651965
  H      -5.468385      5.715418      5.265665
  H      -9.252890      1.942057      6.322862
  H     -10.442219      3.724572      2.278297
  H      -9.535256      5.494286      0.749993
  H      -7.462599      6.727439      1.392898
  H      -6.310403      6.219351      3.498977
  H      -0.568597      1.964458      3.352083
  H      -2.301368      2.062217      3.682828
  H      -0.584878     -0.124925      5.004406
  H      -1.906701     -1.766505      4.030960
  H      -5.841808      1.265838      2.146744
  H      -5.461288     -2.116918     -0.933414
  H      -3.827602     -3.972141     -1.307499
  H      -1.869063     -4.238236      0.203525
  H      -1.523690     -2.689143      2.095060
  H      -2.578092     -0.852559      8.418219
  H      -3.470688     -0.193944      7.047947
  H      -4.160245      0.607551      9.940566
  H      -6.384030      0.156920      9.445912
  H      -5.239065     -1.932707      4.597218
  H      -9.773982     -1.343815      4.598247
  H     -11.452099     -0.544829      6.273687
  H     -10.693160      0.236635      8.515537
  H      -8.312557      0.259998      9.095385
  N      -3.827391      2.322534      5.873646
  N      -4.797676      1.992975      5.082145
  H      -7.327096      3.026372      6.979833
  H      -4.532538      1.330829      4.289562
  H      -5.457344      2.753834      4.865959
94
Coordinates from ORCA-job orca E -6255.921385409867
  N      -2.722601      4.507683      7.455155
  Mo     -2.371201      2.678680      6.804833
  N      -2.321777      1.210594      8.112493
  C      -1.257781      1.163971      9.111481
  C      -0.595976      2.529331      9.236387
  N      -0.434038      3.134507      7.888718
  C      -0.324936      4.612835      7.932224
  C      -1.690583      5.215205      8.215893
  C       0.660533      2.506069      7.107052
  C       0.372079      2.652055      5.619150
  N      -1.049543      2.405194      5.364552
  H      -1.671507      6.282778      7.931884
  H      -1.928211      5.187829      9.297229
  H       0.019189      4.939849      6.941387
  H       0.424121      4.931079      8.677826
  H       0.997016      1.928860      5.068837
  H       0.658374      3.655131      5.250184
  H       0.670903      1.438490      7.364292
  H       1.636521      2.939258      7.385497
  H      -1.654758      0.873670     10.101001
  H      -0.521120      0.383179      8.835558
  H      -1.247904      3.197831      9.814642
  H       0.375364      2.464303      9.755725
  C      -3.984103      5.288050      7.438147
  C      -5.198657      4.555301      6.994450
  C      -5.878538      4.883883      5.847979
  C      -7.064668      4.294614      5.343864
  N      -7.715565      3.305891      6.077037
  C      -8.845219      2.679490      5.641413
  N      -9.442931      2.927839      4.517946
  C      -8.878495      3.918902      3.712933
  C      -9.509232      4.213499      2.495466
  C      -8.998095      5.190096      1.646531
  C      -7.837530      5.889314      2.008747
  C      -7.194020      5.613905      3.208993
  C      -7.693947      4.629843      4.088928
  C      -1.338878      1.735087      4.089029
  C      -1.327082      0.243466      4.281869
  C      -2.108285     -0.708918      3.739654
  C      -3.208984     -0.569886      2.774195
  N      -4.120908      0.393546      2.929327
  C      -5.139134      0.467940      2.029165
  N      -5.353099     -0.321037      1.000438
  C      -4.446275     -1.327171      0.814247
  C      -4.621752     -2.216919     -0.272560
  C      -3.711813     -3.231320     -0.486508
  C      -2.595585     -3.392197      0.368502
  C      -2.401609     -2.540545      1.436331
  C      -3.325399     -1.496068      1.689305
  C      -3.165176      0.009805      8.067521
  C      -4.359240      0.162049      8.956601
  C      -5.656907     -0.093092      8.678540
  C      -6.232336     -0.596212      7.432569
  N      -5.424097     -1.103856      6.496631
  C      -5.977871     -1.486139      5.322519
  N      -7.247591     -1.434364      4.968824
  C      -8.112030     -0.967955      5.919680
  C      -9.496266     -0.934148      5.618326
  C     -10.403208     -0.505809      6.564494
  C      -9.958568     -0.081081      7.838345
  C      -8.612389     -0.080791      8.149895
  C      -7.653406     -0.528097      7.204540
  H      -3.835243      6.182600      6.805447
  H      -4.141071      5.657133      8.472222
  H      -5.524797      3.737875      7.645835
  H      -5.457486      5.685674      5.238537
  H      -9.240306      1.916115      6.315103
  H     -10.410313      3.653505      2.241667
  H      -9.498620      5.411198      0.703107
  H      -7.433597      6.656484      1.346517
  H      -6.293315      6.171493      3.466630
  H      -0.564668      2.009821      3.347164
  H      -2.297123      2.083360      3.688059
  H      -0.541065     -0.103197      4.961709
  H      -1.864458     -1.743302      3.995692
  H      -5.860442      1.273369      2.202725
  H      -5.485309     -2.069526     -0.921952
  H      -3.849387     -3.917357     -1.323740
  H      -1.884202     -4.196650      0.177171
  H      -1.532738     -2.666079      2.082661
  H      -2.572699     -0.866383      8.398033
  H      -3.478685     -0.201791      7.039863
  H      -4.141947      0.575881      9.947700
  H      -6.370775      0.132032      9.471482
  H      -5.278303     -1.885305      4.581235
  H      -9.809874     -1.266240      4.628103
  H     -11.469128     -0.489598      6.332950
  H     -10.686378      0.252181      8.579678
  H      -8.299391      0.255223      9.137925
  N      -3.823163      2.316363      5.869122
  N      -4.788761      1.981707      5.074119
  H      -7.331501      3.014080      6.965882
  H      -4.513967      1.332443      4.275637
  H      -5.454750      2.738082      4.859824
94
Coordinates from ORCA-job orca E -6255.921538327750
  N      -2.720239      4.513574      7.452313
  Mo     -2.380902      2.676243      6.816253
  N      -2.334365      1.219948      8.136198
  C      -1.267693      1.176012      9.132770
  C      -0.598835      2.539231      9.243474
  N      -0.437384      3.130533      7.889422
  C      -0.319481      4.608440      7.918306
  C      -1.680411      5.221852      8.201195
  C       0.651628      2.490009      7.110204
  C       0.358240      2.624049      5.622059
  N      -1.065217      2.381567      5.373239
  H      -1.655817      6.286378      7.906289
  H      -1.912837      5.207275      9.283980
  H       0.022339      4.923831      6.922848
  H       0.434604      4.929144      8.657716
  H       0.978347      1.891969      5.077744
  H       0.649381      3.621504      5.241722
  H       0.659400      1.424918      7.377486
  H       1.630076      2.922291      7.381111
  H      -1.662837      0.895792     10.125921
  H      -0.536071      0.389205      8.860694
  H      -1.246203      3.216119      9.817129
  H       0.373655      2.474655      9.760718
  C      -3.973673      5.306211      7.425314
  C      -5.198122      4.580981      6.997051
  C      -5.873346      4.897018      5.844524
  C      -7.064168      4.309458      5.350700
  N      -7.726541      3.346736      6.106872
  C      -8.860571      2.719547      5.683602
  N      -9.450571      2.942770      4.551008
  C      -8.874806      3.908429      3.722831
  C      -9.497884      4.177076      2.495633
  C      -8.975743      5.128455      1.624976
  C      -7.811772      5.828257      1.974853
  C      -7.175534      5.577835      3.184384
  C      -7.686611      4.619412      4.085915
  C      -1.356978      1.708732      4.099639
  C      -1.352058      0.216469      4.290233
  C      -2.128531     -0.731517      3.733175
  C      -3.217207     -0.582478      2.754871
  N      -4.140555      0.367658      2.922601
  C      -5.154595      0.448335      2.019125
  N      -5.353781     -0.322484      0.973978
  C      -4.433467     -1.312962      0.771585
  C      -4.591165     -2.180515     -0.335915
  C      -3.667824     -3.178430     -0.566772
  C      -2.555396     -3.345640      0.291856
  C      -2.378343     -2.516933      1.380304
  C      -3.315977     -1.488271      1.650606
  C      -3.174575      0.016811      8.095622
  C      -4.366384      0.162471      8.988361
  C      -5.663586     -0.093760      8.709238
  C      -6.237131     -0.587176      7.458504
  N      -5.426592     -1.086204      6.520030
  C      -5.977457     -1.458612      5.341346
  N      -7.246857     -1.408860      4.986863
  C      -8.114054     -0.954723      5.941261
  C      -9.498221     -0.926114      5.639275
  C     -10.407929     -0.508242      6.587527
  C      -9.965991     -0.088274      7.863787
  C      -8.620058     -0.084344      8.176506
  C      -7.658336     -0.521966      7.229512
  H      -3.816157      6.188174      6.777205
  H      -4.124353      5.694381      8.453313
  H      -5.535568      3.781328      7.664597
  H      -5.442657      5.681529      5.219450
  H      -9.265339      1.978001      6.375457
  H     -10.402040      3.617741      2.251561
  H      -9.470787      5.329784      0.674280
  H      -7.399724      6.575575      1.295200
  H      -6.271952      6.134798      3.432989
  H      -0.581401      1.979006      3.357708
  H      -2.313417      2.061055      3.697526
  H      -0.573310     -0.135668      4.975511
  H      -1.888218     -1.768068      3.983005
  H      -5.886626      1.241640      2.205127
  H      -5.452259     -2.028463     -0.987490
  H      -3.791710     -3.846927     -1.420162
  H      -1.833012     -4.136859      0.087099
  H      -1.511321     -2.647892      2.027756
  H      -2.577183     -0.857556      8.422783
  H      -3.492761     -0.196237      7.070233
  H      -4.148838      0.570142      9.981961
  H      -6.377594      0.122502      9.504533
  H      -5.274985     -1.846248      4.596850
  H      -9.809649     -1.252383      4.646475
  H     -11.473764     -0.496111      6.355498
  H     -10.695802      0.237909      8.606274
  H      -8.309281      0.248421      9.166340
  N      -3.838215      2.306533      5.891915
  N      -4.807945      1.961286      5.106762
  H      -7.337626      3.090758      7.014356
  H      -4.537789      1.304221      4.311718
  H      -5.475886      2.714418      4.886621
94
Coordinates from ORCA-job orca E -6255.921531517724
  N      -2.715788      4.515572      7.453997
  Mo     -2.376782      2.678156      6.816674
  N      -2.339216      1.222364      8.136263
  C      -1.275702      1.173549      9.136517
  C      -0.602989      2.534447      9.251474
  N      -0.435979      3.127078      7.898369
  C      -0.315397      4.604934      7.929271
  C      -1.676987      5.221313      8.207676
  C       0.654323      2.484406      7.122305
  C       0.366160      2.619987      5.633287
  N      -1.056709      2.379368      5.378030
  H      -1.648903      6.286159      7.914260
  H      -1.913479      5.206662      9.289565
  H       0.030652      4.920294      6.935303
  H       0.436851      4.923408      8.671519
  H       0.988096      1.887864      5.090839
  H       0.660369      3.617363      5.255133
  H       0.659207      1.419206      7.389273
  H       1.632766      2.914524      7.396532
  H      -1.674919      0.892694     10.127778
  H      -0.545634      0.384928      8.865249
  H      -1.249958      3.212652      9.823990
  H       0.367608      2.466011      9.771773
  C      -3.968604      5.310680      7.418905
  C      -5.194116      4.584429      6.991813
  C      -5.869147      4.892071      5.837260
  C      -7.060742      4.298475      5.350712
  N      -7.721037      3.341540      6.117065
  C      -8.854315      2.708680      5.699447
  N      -9.448792      2.924809      4.568112
  C      -8.877721      3.886791      3.732948
  C      -9.505890      4.147229      2.506531
  C      -8.987690      5.092914      1.627559
  C      -7.822961      5.795963      1.968319
  C      -7.182116      5.553898      3.176908
  C      -7.688563      4.600708      4.086380
  C      -1.341777      1.713502      4.098868
  C      -1.340555      0.220269      4.280395
  C      -2.114689     -0.720973      3.708776
  C      -3.189094     -0.559870      2.717838
  N      -4.098231      0.406299      2.871606
  C      -5.105404      0.496178      1.961756
  N      -5.311114     -0.281006      0.922413
  C      -4.405814     -1.288307      0.734618
  C      -4.573449     -2.164752     -0.364212
  C      -3.664819     -3.179063     -0.582091
  C      -2.556072     -3.352230      0.280100
  C      -2.369770     -2.514820      1.360328
  C      -3.294599     -1.472191      1.619638
  C      -3.184966      0.022947      8.091593
  C      -4.374176      0.168086      8.988177
  C      -5.673142     -0.088923      8.715107
  C      -6.255110     -0.588214      7.470067
  N      -5.454053     -1.106591      6.533499
  C      -6.013832     -1.490442      5.362615
  N      -7.285167     -1.439621      5.016274
  C      -8.143508     -0.965371      5.969099
  C      -9.529405     -0.934624      5.675780
  C     -10.430423     -0.495395      6.622584
  C      -9.978088     -0.056702      7.888784
  C      -8.630484     -0.057311      8.193629
  C      -7.677370     -0.516518      7.248132
  H      -3.808326      6.188679      6.766011
  H      -4.121618      5.705573      8.444068
  H      -5.535701      3.790322      7.662779
  H      -5.440073      5.672295      5.206012
  H      -9.258387      1.973120      6.398050
  H     -10.410300      3.585476      2.269247
  H      -9.486532      5.287511      0.677488
  H      -7.414832      6.539540      1.282312
  H      -6.278558      6.113558      3.419141
  H      -0.562050      1.988127      3.362752
  H      -2.295337      2.068303      3.692410
  H      -0.570097     -0.139073      4.971190
  H      -1.884920     -1.759782      3.958466
  H      -5.825351      1.303096      2.136654
  H      -5.430532     -2.006316     -1.019497
  H      -3.795766     -3.853846     -1.429386
  H      -1.843140     -4.154172      0.084216
  H      -1.503968     -2.649659      2.008587
  H      -2.590703     -0.856374      8.411407
  H      -3.506989     -0.181874      7.066115
  H      -4.153317      0.578373      9.979818
  H      -6.383038      0.133151      9.512325
  H      -5.317831     -1.893725      4.619759
  H      -9.849244     -1.275127      4.690513
  H     -11.497430     -0.479400      6.396393
  H     -10.701126      0.287267      8.629751
  H      -8.311525      0.288760      9.176092
  N      -3.831295      2.310951      5.887501
  N      -4.803133      1.974473      5.099084
  H      -7.332132      3.077832      7.011375
  H      -4.532779      1.321276      4.300919
  H      -5.464943      2.732671      4.878055
94
Coordinates from ORCA-job orca E -6255.921651322549
  N      -2.716754      4.515118      7.454919
  Mo     -2.380906      2.675722      6.823799
  N      -2.344118      1.221738      8.146591
  C      -1.279157      1.173352      9.145131
  C      -0.604778      2.533310      9.256702
  N      -0.438405      3.122835      7.902298
  C      -0.316312      4.600944      7.930004
  C      -1.676707      5.219894      8.207762
  C       0.649737      2.477398      7.126035
  C       0.360468      2.611040      5.636862
  N      -1.063125      2.373557      5.384412
  H      -1.646314      6.284233      7.912821
  H      -1.913272      5.206834      9.289607
  H       0.029418      4.913881      6.935160
  H       0.436640      4.920223      8.671222
  H       0.979647      1.876166      5.095002
  H       0.656731      3.606938      5.256304
  H       0.652661      1.412636      7.394702
  H       1.629411      2.906010      7.398320
  H      -1.677058      0.894512     10.137487
  H      -0.550302      0.383574      8.874043
  H      -1.250337      3.213669      9.828249
  H       0.366239      2.464816      9.776159
  C      -3.965524      5.316017      7.408706
  C      -5.192942      4.588816      6.988927
  C      -5.862607      4.882000      5.827173
  C      -7.054313      4.286613      5.343073
  N      -7.724944      3.347326      6.121751
  C      -8.859271      2.713533      5.708990
  N      -9.444930      2.911753      4.569526
  C      -8.860452      3.851741      3.718804
  C      -9.476051      4.089407      2.481392
  C      -8.944585      5.013345      1.587309
  C      -7.779273      5.717420      1.923794
  C      -7.150532      5.497643      3.143003
  C      -7.670183      4.566352      4.067744
  C      -1.352536      1.711931      4.104260
  C      -1.349751      0.217711      4.278342
  C      -2.126648     -0.721220      3.706726
  C      -3.209445     -0.556077      2.725025
  N      -4.128573      0.396999      2.899714
  C      -5.139733      0.492630      1.994405
  N      -5.339161     -0.266271      0.940703
  C      -4.422396     -1.258613      0.730099
  C      -4.580858     -2.112709     -0.387466
  C      -3.659439     -3.109907     -0.629229
  C      -2.546939     -3.287803      0.227077
  C      -2.369238     -2.472045      1.325193
  C      -3.307071     -1.447322      1.608882
  C      -3.188689      0.021615      8.105309
  C      -4.373257      0.163323      9.008243
  C      -5.673029     -0.091795      8.738509
  C      -6.257898     -0.583264      7.491688
  N      -5.458329     -1.094469      6.550118
  C      -6.019486     -1.466152      5.376097
  N      -7.291020     -1.410018      5.030915
  C      -8.147998     -0.943298      5.988703
  C      -9.533843     -0.906180      5.696404
  C     -10.433246     -0.473056      6.647415
  C      -9.979186     -0.046737      7.917332
  C      -8.631320     -0.052679      8.221217
  C      -7.679971     -0.506158      7.271156
  H      -3.801216      6.184728      6.744488
  H      -4.118216      5.724836      8.428279
  H      -5.538862      3.804943      7.670457
  H      -5.426125      5.649638      5.185645
  H      -9.274312      1.996644      6.420612
  H     -10.381579      3.527816      2.247957
  H      -9.433644      5.190189      0.628687
  H      -7.361126      6.444460      1.226148
  H      -6.246177      6.057784      3.381294
  H      -0.575645      1.989567      3.366193
  H      -2.307758      2.068191      3.703037
  H      -0.575316     -0.144257      4.963316
  H      -1.893391     -1.761598      3.947678
  H      -5.868687      1.287104      2.186917
  H      -5.441124     -1.951014     -1.037813
  H      -3.783174     -3.767285     -1.491200
  H      -1.824194     -4.076053      0.012396
  H      -1.500641     -2.609693      1.969144
  H      -2.591054     -0.856757      8.421615
  H      -3.515676     -0.183135      7.081450
  H      -4.148136      0.568439     10.001111
  H      -6.380600      0.126582      9.538830
  H      -5.324709     -1.864946      4.629705
  H      -9.854978     -1.236785      4.708158
  H     -11.500385     -0.452922      6.422027
  H     -10.701071      0.291558      8.662091
  H      -8.310952      0.283939      9.206538
  N      -3.835322      2.304536      5.896046
  N      -4.805183      1.957302      5.111201
  H      -7.343989      3.097464      7.035090
  H      -4.530507      1.307088      4.311405
  H      -5.475176      2.709318      4.892898
94
Coordinates from ORCA-job orca E -6255.921690650805
  N      -2.721204      4.512552      7.457726
  Mo     -2.386201      2.673272      6.824414
  N      -2.352891      1.217214      8.144953
  C      -1.287944      1.165272      9.143534
  C      -0.613116      2.524757      9.259773
  N      -0.445840      3.117461      7.907255
  C      -0.322557      4.595175      7.938075
  C      -1.682548      5.214277      8.214696
  C       0.643010      2.473755      7.130079
  C       0.356178      2.611804      5.641031
  N      -1.066937      2.375891      5.385397
  H      -1.650090      6.279328      7.922738
  H      -1.921248      5.198229      9.295998
  H       0.024930      4.909731      6.944355
  H       0.429366      4.912446      8.681191
  H       0.975746      1.877829      5.098345
  H       0.654159      3.608316      5.263416
  H       0.644885      1.408179      7.395543
  H       1.622539      2.901030      7.405046
  H      -1.686114      0.883250     10.134834
  H      -0.559635      0.375956      8.869825
  H      -1.258841      3.203630      9.832930
  H       0.357716      2.454734      9.779324
  C      -3.964044      5.320177      7.399810
  C      -5.193455      4.594147      6.987071
  C      -5.857774      4.875158      5.819393
  C      -7.048799      4.276010      5.337751
  N      -7.725711      3.351187      6.127688
  C      -8.859792      2.713898      5.719919
  N      -9.436473      2.892097      4.572472
  C      -8.843844      3.815044      3.708680
  C      -9.449355      4.031318      2.462426
  C      -8.909617      4.938747      1.556291
  C      -7.746079      5.647610      1.889183
  C      -7.127225      5.448944      3.117047
  C      -7.655639      4.534972      4.054075
  C      -1.354499      1.721193      4.101602
  C      -1.337272      0.225978      4.265107
  C      -2.111315     -0.715668      3.693900
  C      -3.207338     -0.554341      2.725910
  N      -4.137328      0.384247      2.920838
  C      -5.156311      0.479051      2.024183
  N      -5.352979     -0.266170      0.960165
  C      -4.425361     -1.243522      0.729032
  C      -4.579572     -2.081792     -0.401123
  C      -3.648651     -3.065155     -0.662302
  C      -2.531504     -3.245473      0.187514
  C      -2.357488     -2.444782      1.297347
  C      -3.303230     -1.432555      1.599278
  C      -3.195485      0.015779      8.100428
  C      -4.370779      0.144857      9.017449
  C      -5.672728     -0.106802      8.756068
  C      -6.267257     -0.576388      7.505611
  N      -5.474485     -1.073334      6.551162
  C      -6.043623     -1.422525      5.373869
  N      -7.316873     -1.356371      5.036943
  C      -8.167082     -0.904149      6.007684
  C      -9.554617     -0.858520      5.724634
  C     -10.446930     -0.437719      6.687957
  C      -9.983698     -0.031482      7.961165
  C      -8.633900     -0.045875      8.256467
  C      -7.690051     -0.488848      7.294073
  H      -3.794319      6.179563      6.724955
  H      -4.116509      5.742161      8.413901
  H      -5.544845      3.821146      7.678371
  H      -5.414946      5.631677      5.168915
  H      -9.279746      2.009294      6.441015
  H     -10.353836      3.466873      2.231724
  H      -9.390874      5.098748      0.590766
  H      -7.321887      6.361530      1.181677
  H      -6.224217      6.012213      3.353252
  H      -0.582590      2.011155      3.362962
  H      -2.314647      2.071460      3.706733
  H      -0.552654     -0.134931      4.939004
  H      -1.863221     -1.755685      3.921656
  H      -5.894030      1.261268      2.232507
  H      -5.444751     -1.919473     -1.044799
  H      -3.769529     -3.710916     -1.533436
  H      -1.802458     -4.023991     -0.040961
  H      -1.486383     -2.585631      1.937176
  H      -2.592104     -0.864205      8.400824
  H      -3.532838     -0.179712      7.078028
  H      -4.136695      0.535290     10.014149
  H      -6.373501      0.097498      9.566128
  H      -5.353743     -1.806173      4.615324
  H      -9.882953     -1.172347      4.733281
  H     -11.515438     -0.411514      6.469684
  H     -10.699947      0.298207      8.715225
  H      -8.305949      0.276045      9.244281
  N      -3.840686      2.300384      5.897787
  N      -4.812269      1.951931      5.115819
  H      -7.349379      3.128445      7.048292
  H      -4.537053      1.307699      4.312085
  H      -5.481384      2.705450      4.898450
94
Coordinates from ORCA-job orca E -6255.920604061695
  N      -2.713367      4.524986      7.465881
  Mo     -2.384705      2.686106      6.821387
  N      -2.365062      1.226939      8.135898
  C      -1.303527      1.164552      9.138626
  C      -0.622904      2.520858      9.266164
  N      -0.448764      3.119512      7.917450
  C      -0.317022      4.595477      7.955201
  C      -1.675082      5.219219      8.229659
  C       0.640594      2.473601      7.140769
  C       0.361336      2.620568      5.651644
  N      -1.061269      2.391382      5.384717
  H      -1.636634      6.285457      7.942990
  H      -1.917413      5.199668      9.310108
  H       0.035735      4.912112      6.964021
  H       0.433926      4.905307      8.702361
  H       0.982124      1.887702      5.108630
  H       0.665827      3.617832      5.281418
  H       0.636654      1.406679      7.400935
  H       1.620852      2.894918      7.422229
  H      -1.706624      0.877320     10.126285
  H      -0.578148      0.373710      8.861720
  H      -1.267372      3.199066      9.841587
  H       0.346115      2.443441      9.788034
  C      -3.948310      5.341539      7.401523
  C      -5.180917      4.622078      6.990383
  C      -5.840636      4.897936      5.820086
  C      -7.023543      4.282574      5.338226
  N      -7.687936      3.353085      6.133772
  C      -8.811098      2.695870      5.726899
  N      -9.384270      2.854736      4.575175
  C      -8.805141      3.782932      3.707662
  C      -9.410006      3.981563      2.458225
  C      -8.882486      4.892603      1.548386
  C      -7.732058      5.623286      1.880461
  C      -7.114580      5.442792      3.111646
  C      -7.631334      4.526184      4.052387
  C      -1.341627      1.747401      4.094028
  C      -1.318646      0.251653      4.247123
  C      -2.093939     -0.687029      3.672254
  C      -3.193017     -0.522586      2.709084
  N      -4.109305      0.431038      2.897254
  C      -5.133312      0.526509      2.007115
  N      -5.348765     -0.231310      0.955101
  C      -4.437939     -1.226169      0.733604
  C      -4.615561     -2.081730     -0.380146
  C      -3.705081     -3.087103     -0.629676
  C      -2.585992     -3.272836      0.216642
  C      -2.389614     -2.455300      1.310511
  C      -3.312748     -1.419110      1.599231
  C      -3.205703      0.024206      8.075280
  C      -4.377728      0.132376      8.999936
  C      -5.678959     -0.129094      8.742380
  C      -6.275737     -0.590079      7.489768
  N      -5.484747     -1.081089      6.530916
  C      -6.057404     -1.431861      5.355205
  N      -7.332661     -1.375228      5.025747
  C      -8.180901     -0.928958      6.001067
  C      -9.570615     -0.896241      5.726531
  C     -10.460365     -0.478205      6.693824
  C      -9.992627     -0.061626      7.961863
  C      -8.641174     -0.066623      8.249785
  C      -7.699994     -0.508276      7.284280
  H      -3.771268      6.196204      6.722545
  H      -4.100447      5.769460      8.413184
  H      -5.541023      3.857608      7.685235
  H      -5.397285      5.650612      5.165377
  H      -9.218869      1.984913      6.448928
  H     -10.303714      3.400337      2.227282
  H      -9.362934      5.038120      0.580204
  H      -7.318109      6.339473      1.169246
  H      -6.222637      6.022720      3.349466
  H      -0.569419      2.048403      3.360019
  H      -2.303091      2.094949      3.699961
  H      -0.529708     -0.114558      4.913062
  H      -1.842068     -1.727463      3.892271
  H      -5.858156      1.322829      2.207867
  H      -5.482988     -1.915181     -1.019658
  H      -3.844265     -3.746904     -1.487408
  H      -1.873253     -4.069294     -0.001114
  H      -1.517568     -2.602902      1.947461
  H      -2.598409     -0.860087      8.354421
  H      -3.547979     -0.153638      7.051320
  H      -4.143094      0.512405     10.000395
  H      -6.377297      0.057168      9.558925
  H      -5.367256     -1.800472      4.589447
  H      -9.902912     -1.215956      4.738447
  H     -11.530210     -0.460055      6.481469
  H     -10.706626      0.268984      8.717590
  H      -8.309057      0.263152      9.233613
  N      -3.841047      2.322480      5.894842
  N      -4.823450      1.995067      5.114154
  H      -7.447959      3.223796      7.134032
  H      -4.555603      1.360806      4.302318
  H      -5.471280      2.767187      4.895864
94
Coordinates from ORCA-job orca E -6255.921455940628
  N      -2.703493      4.537617      7.469833
  Mo     -2.377034      2.690711      6.847684
  N      -2.356960      1.247532      8.179441
  C      -1.296866      1.197610      9.184265
  C      -0.614704      2.554097      9.292744
  N      -0.438149      3.133163      7.935143
  C      -0.303613      4.609852      7.952114
  C      -1.660619      5.240471      8.220576
  C       0.647534      2.471733      7.167236
  C       0.367460      2.599177      5.675670
  N      -1.057060      2.375540      5.412768
  H      -1.620835      6.302406      7.918233
  H      -1.900110      5.237777      9.301893
  H       0.047583      4.912235      6.955905
  H       0.449472      4.928395      8.693448
  H       0.984174      1.856009      5.142034
  H       0.676790      3.589957      5.292049
  H       0.639927      1.408850      7.443121
  H       1.630046      2.892967      7.440788
  H      -1.701168      0.924057     10.175323
  H      -0.571667      0.402794      8.918631
  H      -1.258282      3.242020      9.857519
  H       0.353570      2.482076      9.816749
  C      -3.938966      5.356430      7.398111
  C      -5.176932      4.638255      6.993651
  C      -5.832341      4.898994      5.817186
  C      -7.013260      4.278033      5.338823
  N      -7.701563      3.386926      6.158813
  C      -8.821077      2.721283      5.755373
  N      -9.371410      2.838804      4.587753
  C      -8.768184      3.727080      3.695394
  C      -9.346593      3.877337      2.426784
  C      -8.795075      4.746583      1.490975
  C      -7.647381      5.484152      1.816389
  C      -7.055675      5.351014      3.066114
  C      -7.596176      4.476322      4.033172
  C      -1.345769      1.736967      4.121198
  C      -1.373806      0.240828      4.269292
  C      -2.179598     -0.666851      3.686583
  C      -3.267350     -0.456215      2.719155
  N      -4.155295      0.522824      2.913917
  C      -5.178527      0.652606      2.027146
  N      -5.419576     -0.095390      0.974219
  C      -4.536282     -1.112788      0.742986
  C      -4.741228     -1.956551     -0.374929
  C      -3.855355     -2.980019     -0.638034
  C      -2.733253     -3.195133      0.196906
  C      -2.511158     -2.390946      1.295519
  C      -3.411693     -1.339265      1.601049
  C      -3.191281      0.040399      8.124710
  C      -4.378394      0.152478      9.028280
  C      -5.672677     -0.123240      8.750518
  C      -6.241526     -0.614909      7.495832
  N      -5.429406     -1.127722      6.566029
  C      -5.975343     -1.509715      5.387768
  N      -7.243887     -1.470322      5.031522
  C      -8.113747     -1.002231      5.977090
  C      -9.496912     -0.980876      5.671716
  C     -10.408224     -0.538616      6.607143
  C      -9.969379     -0.087781      7.873785
  C      -8.624771     -0.082730      8.191795
  C      -7.661601     -0.546215      7.258816
  H      -3.759452      6.204262      6.711035
  H      -4.089607      5.795385      8.405240
  H      -5.543254      3.884882      7.697585
  H      -5.380245      5.634706      5.149457
  H      -9.253833      2.049372      6.499903
  H     -10.239158      3.292007      2.202117
  H      -9.254756      4.854599      0.507923
  H      -7.214611      6.168466      1.085316
  H      -6.164882      5.935571      3.296554
  H      -0.560630      2.014671      3.391841
  H      -2.293279      2.113744      3.720843
  H      -0.604072     -0.154025      4.941193
  H      -1.970593     -1.716975      3.905509
  H      -5.882271      1.465505      2.236522
  H      -5.608497     -1.765320     -1.007688
  H      -4.014260     -3.629114     -1.500485
  H      -2.037833     -4.003049     -0.034219
  H      -1.634297     -2.558083      1.920949
  H      -2.583545     -0.837297      8.424654
  H      -3.518320     -0.152629      7.099149
  H      -4.164064      0.550774     10.026188
  H      -6.387940      0.075220      9.549206
  H      -5.268141     -1.901220      4.649048
  H      -9.806661     -1.327105      4.685252
  H     -11.473049     -0.528269      6.370501
  H     -10.700407      0.259960      8.605113
  H      -8.315618      0.272413      9.174219
  N      -3.830101      2.314021      5.921425
  N      -4.807362      1.968588      5.143202
  H      -7.352755      3.237301      7.106103
  H      -4.534497      1.316547      4.345381
  H      -5.457522      2.734732      4.911270
94
Coordinates from ORCA-job orca E -6255.918713350587
  N      -2.751588      4.504113      7.495122
  Mo     -2.416437      2.681824      6.808375
  N      -2.363596      1.192276      8.090098
  C      -1.285843      1.117973      9.073047
  C      -0.616430      2.477330      9.219232
  N      -0.468393      3.108955      7.882800
  C      -0.350071      4.585045      7.952273
  C      -1.708131      5.189232      8.259625
  C       0.614088      2.494620      7.073518
  C       0.309440      2.670903      5.591486
  N      -1.114345      2.428920      5.347227
  H      -1.682963      6.261810      7.995869
  H      -1.935397      5.142692      9.342508
  H      -0.014847      4.928142      6.963801
  H       0.408425      4.885318      8.695810
  H       0.927620      1.955203      5.023746
  H       0.595237      3.678786      5.234868
  H       0.625166      1.422174      7.309205
  H       1.594681      2.919880      7.348104
  H      -1.670695      0.806555     10.060814
  H      -0.557666      0.340177      8.768444
  H      -1.258358      3.136257      9.819245
  H       0.361077      2.397739      9.724631
  C      -3.990669      5.319143      7.471425
  C      -5.231338      4.613316      7.060760
  C      -5.901745      4.924666      5.903637
  C      -7.102073      4.353861      5.410304
  N      -7.825932      3.465803      6.201329
  C      -8.958691      2.841746      5.769965
  N      -9.489110      2.997366      4.596842
  C      -8.853172      3.891275      3.733829
  C      -9.410812      4.087887      2.462220
  C      -8.824161      4.965221      1.555331
  C      -7.660832      5.662366      1.913070
  C      -7.088374      5.482103      3.166216
  C      -7.665949      4.600125      4.105293
  C      -1.413268      1.784697      4.060004
  C      -1.316312      0.289407      4.204517
  C      -2.044636     -0.699513      3.650230
  C      -3.180266     -0.629359      2.716132
  N      -4.187811      0.217504      2.940145
  C      -5.238848      0.215782      2.075592
  N      -5.397527     -0.543417      1.015293
  C      -4.390775     -1.431153      0.755544
  C      -4.500566     -2.283023     -0.369738
  C      -3.494278     -3.182390     -0.653947
  C      -2.345720     -3.264811      0.168980
  C      -2.213584     -2.448365      1.273265
  C      -3.233004     -1.517754      1.595107
  C      -3.196814     -0.014034      8.019284
  C      -4.347682      0.076524      8.971275
  C      -5.655157     -0.166210      8.735170
  C      -6.280449     -0.585637      7.482956
  N      -5.513213     -1.064109      6.499450
  C      -6.111323     -1.366782      5.323431
  N      -7.389147     -1.266667      5.012245
  C      -8.212353     -0.825787      6.010713
  C      -9.602596     -0.735325      5.752982
  C     -10.467352     -0.318778      6.742977
  C      -9.972582      0.036998      8.019485
  C      -8.618759     -0.020863      8.290711
  C      -7.703535     -0.459911      7.299589
  H      -3.824999      6.192446      6.813535
  H      -4.126041      5.719833      8.496287
  H      -5.581018      3.828835      7.742041
  H      -5.444978      5.680544      5.261578
  H      -9.411380      2.157149      6.489548
  H     -10.315780      3.532328      2.212430
  H      -9.267718      5.109663      0.569446
  H      -7.198873      6.351540      1.204560
  H      -6.183663      6.034879      3.420636
  H      -0.672251      2.116674      3.307691
  H      -2.398010      2.098680      3.696396
  H      -0.488679     -0.030448      4.847119
  H      -1.709435     -1.718914      3.859813
  H      -6.045159      0.918258      2.315203
  H      -5.393478     -2.199643     -0.990259
  H      -3.581308     -3.839931     -1.520395
  H      -1.559809     -3.980812     -0.075067
  H      -1.321472     -2.513825      1.896490
  H      -2.580417     -0.899737      8.272280
  H      -3.556553     -0.175427      6.997028
  H      -4.089025      0.432808      9.974819
  H      -6.335696      0.008746      9.569287
  H      -5.444417     -1.743295      4.542162
  H      -9.955404     -1.011057      4.758630
  H     -11.538376     -0.258911      6.544165
  H     -10.667280      0.363223      8.795156
  H      -8.265120      0.265761      9.280857
  N      -3.876310      2.321871      5.886557
  N      -4.845558      1.982319      5.101725
  H      -7.417172      3.058778      7.043938
  H      -4.550831      1.383311      4.270603
  H      -5.514534      2.743015      4.906303
94
Coordinates from ORCA-job orca E -6255.921235390372
  N      -2.737567      4.506707      7.479533
  Mo     -2.402839      2.673201      6.829197
  N      -2.350656      1.207795      8.139495
  C      -1.276312      1.151887      9.126865
  C      -0.605263      2.511728      9.246025
  N      -0.453289      3.115317      7.896742
  C      -0.334479      4.593498      7.938456
  C      -1.693675      5.205796      8.232460
  C       0.628231      2.481079      7.102854
  C       0.326348      2.630669      5.617567
  N      -1.098491      2.391834      5.374982
  H      -1.667406      6.273117      7.948088
  H      -1.922998      5.180729      9.315611
  H       0.002732      4.917643      6.944302
  H       0.423146      4.907328      8.677322
  H       0.942438      1.903428      5.062318
  H       0.616090      3.631658      5.245190
  H       0.634889      1.413423      7.359483
  H       1.610080      2.907921      7.370341
  H      -1.664423      0.861579     10.119800
  H      -0.547903      0.367236      8.840622
  H      -1.247075      3.184720      9.830253
  H       0.370691      2.440365      9.755635
  C      -3.982478      5.313964      7.440265
  C      -5.215787      4.590517      7.030979
  C      -5.885432      4.877430      5.867007
  C      -7.073494      4.278644      5.376890
  N      -7.756485      3.349127      6.158129
  C      -8.881521      2.706270      5.732869
  N      -9.447193      2.886920      4.579992
  C      -8.847062      3.812302      3.724435
  C      -9.435039      4.023301      2.468814
  C      -8.885470      4.930585      1.568495
  C      -7.730201      5.644956      1.917562
  C      -7.128186      5.451233      3.154702
  C      -7.665432      4.535862      4.085771
  C      -1.396263      1.741505      4.090870
  C      -1.354776      0.245350      4.243759
  C      -2.113727     -0.709606      3.674077
  C      -3.215710     -0.575156      2.708775
  N      -4.160661      0.350382      2.891528
  C      -5.179877      0.418462      1.991832
  N      -5.361627     -0.340204      0.935099
  C      -4.415866     -1.302607      0.714394
  C      -4.552088     -2.152934     -0.408858
  C      -3.601315     -3.119806     -0.660528
  C      -2.481557     -3.270225      0.191515
  C      -2.324887     -2.456526      1.294516
  C      -3.292092     -1.462505      1.587724
  C      -3.186179      0.002323      8.089982
  C      -4.354021      0.119525      9.017217
  C      -5.656754     -0.128783      8.759937
  C      -6.254429     -0.587961      7.507341
  N      -5.465945     -1.097948      6.556158
  C      -6.035620     -1.434241      5.375678
  N      -7.305553     -1.341233      5.031548
  C      -8.150758     -0.867161      5.996107
  C      -9.533252     -0.776814      5.700533
  C     -10.419931     -0.326082      6.655027
  C      -9.955828      0.063409      7.933262
  C      -8.609893      0.006845      8.240524
  C      -7.672249     -0.464564      7.285826
  H      -3.820063      6.180186      6.772155
  H      -4.125746      5.726600      8.459412
  H      -5.561856      3.812612      7.720615
  H      -5.443214      5.638339      5.221083
  H      -9.309632      2.000773      6.448837
  H     -10.333772      3.454525      2.226567
  H      -9.352528      5.086396      0.595300
  H      -7.298075      6.359687      1.215622
  H      -6.230925      6.019307      3.401350
  H      -0.635864      2.045495      3.346057
  H      -2.365122      2.082098      3.709372
  H      -0.559562     -0.103954      4.911438
  H      -1.844588     -1.744899      3.901105
  H      -5.933575      1.186445      2.193372
  H      -5.419084     -2.013146     -1.055413
  H      -3.707774     -3.774780     -1.526715
  H      -1.736639     -4.035653     -0.030082
  H      -1.451907     -2.571884      1.937228
  H      -2.576511     -0.877607      8.377548
  H      -3.530005     -0.185052      7.067733
  H      -4.114164      0.503984     10.014934
  H      -6.355282      0.074509      9.572255
  H      -5.350925     -1.839351      4.623468
  H      -9.862271     -1.080246      4.706086
  H     -11.485104     -0.266082      6.426999
  H     -10.668165      0.413935      8.681784
  H      -8.280541      0.318364      9.231348
  N      -3.863200      2.300129      5.912553
  N      -4.840181      1.950478      5.139164
  H      -7.392071      3.175842      7.091673
  H      -4.564468      1.316235      4.328321
  H      -5.504999      2.709987      4.927955
94
Coordinates from ORCA-job orca E -6255.918937240478
  N      -2.681432      4.560998      7.449269
  Mo     -2.371179      2.702195      6.849122
  N      -2.383520      1.275050      8.195708
  C      -1.333296      1.221753      9.212076
  C      -0.638491      2.572656      9.319014
  N      -0.440358      3.138304      7.958498
  C      -0.288106      4.612531      7.964484
  C      -1.641962      5.259879      8.208778
  C       0.647971      2.456580      7.211191
  C       0.387922      2.574795      5.716312
  N      -1.035252      2.363544      5.433494
  H      -1.586374      6.318554      7.897767
  H      -1.896615      5.270182      9.286586
  H       0.080121      4.901699      6.970481
  H       0.458590      4.928608      8.713170
  H       1.005987      1.823244      5.195651
  H       0.711674      3.560319      5.331526
  H       0.625967      1.396296      7.496455
  H       1.631499      2.869753      7.493035
  H      -1.750713      0.958701     10.200451
  H      -0.613650      0.417667      8.959125
  H      -1.280852      3.271675      9.871582
  H       0.323159      2.494455      9.854298
  C      -3.903006      5.394099      7.346755
  C      -5.139241      4.682838      6.928242
  C      -5.761457      4.918476      5.730871
  C      -6.927563      4.273829      5.252877
  N      -7.615192      3.413028      6.103819
  C      -8.724968      2.721808      5.717942
  N      -9.259475      2.779153      4.539441
  C      -8.649457      3.627271      3.613252
  C      -9.209468      3.708679      2.330288
  C      -8.653221      4.537608      1.361330
  C      -7.519576      5.304712      1.667423
  C      -6.946331      5.240133      2.930851
  C      -7.491508      4.406597      3.930845
  C      -1.308852      1.719486      4.143131
  C      -1.371771      0.226359      4.288902
  C      -2.204712     -0.640966      3.687273
  C      -3.264903     -0.355418      2.711356
  N      -4.073758      0.690542      2.904450
  C      -5.078196      0.901458      2.013148
  N      -5.367906      0.178868      0.954245
  C      -4.563396     -0.901872      0.722043
  C      -4.824927     -1.718892     -0.403886
  C      -4.019446     -2.805820     -0.669814
  C      -2.923239     -3.112879      0.170413
  C      -2.647247     -2.336654      1.276860
  C      -3.465684     -1.220061      1.585877
  C      -3.228614      0.073870      8.141274
  C      -4.410505      0.169996      9.054879
  C      -5.704997     -0.123564      8.789714
  C      -6.286940     -0.598024      7.533158
  N      -5.479250     -1.037387      6.562289
  C      -6.040629     -1.406994      5.386863
  N      -7.319811     -1.424702      5.070609
  C      -8.183741     -1.041946      6.059343
  C      -9.575667     -1.111435      5.804512
  C     -10.479905     -0.776626      6.790228
  C     -10.026533     -0.341745      8.057242
  C      -8.674534     -0.247108      8.326383
  C      -7.716619     -0.604543      7.342534
  H      -3.700410      6.229638      6.651081
  H      -4.067501      5.848797      8.344752
  H      -5.532148      3.949037      7.636210
  H      -5.293365      5.633013      5.051287
  H      -9.163650      2.084139      6.487794
  H     -10.092157      3.103092      2.121180
  H      -9.098721      4.591860      0.367470
  H      -7.083899      5.957743      0.910081
  H      -6.066093      5.845701      3.146375
  H      -0.511943      1.985782      3.422103
  H      -2.246019      2.107718      3.729721
  H      -0.626404     -0.197713      4.970395
  H      -2.054227     -1.701337      3.901803
  H      -5.715308      1.768306      2.217567
  H      -5.670384     -1.455878     -1.040260
  H      -4.221921     -3.434271     -1.538281
  H      -2.290367     -3.970135     -0.062516
  H      -1.789571     -2.577476      1.904058
  H      -2.619883     -0.807094      8.430116
  H      -3.562081     -0.113457      7.118293
  H      -4.188976      0.547671     10.058931
  H      -6.408914      0.031222      9.607789
  H      -5.335812     -1.726234      4.611391
  H      -9.897725     -1.444240      4.817519
  H     -11.550873     -0.837573      6.592604
  H     -10.752093     -0.078642      8.828078
  H      -8.354269      0.088685      9.311815
  N      -3.820952      2.332660      5.914501
  N      -4.808183      1.993766      5.136150
  H      -7.319036      3.290884      7.077171
  H      -4.548023      1.332249      4.343869
  H      -5.448121      2.766958      4.897940
94
Coordinates from ORCA-job orca E -6255.921548688977
  N      -2.703064      4.547622      7.479396
  Mo     -2.394492      2.700891      6.847478
  N      -2.374145      1.250717      8.172444
  C      -1.307379      1.189309      9.168969
  C      -0.617002      2.540920      9.280112
  N      -0.445809      3.126722      7.925055
  C      -0.301421      4.602280      7.950211
  C      -1.652300      5.239555      8.229117
  C       0.630201      2.463847      7.145871
  C       0.341329      2.603108      5.657334
  N      -1.085822      2.387322      5.402721
  H      -1.607412      6.302773      7.932060
  H      -1.887160      5.232161      9.311369
  H       0.046706      4.908755      6.954209
  H       0.457286      4.911507      8.689777
  H       0.950627      1.861045      5.114098
  H       0.651655      3.595455      5.278586
  H       0.617464      1.399186      7.414501
  H       1.617393      2.876942      7.415243
  H      -1.706475      0.912688     10.161315
  H      -0.588494      0.391973      8.894069
  H      -1.252664      3.229619      9.852791
  H       0.354206      2.460165      9.797355
  C      -3.930497      5.377681      7.416847
  C      -5.173423      4.670210      7.011240
  C      -5.822559      4.933252      5.831592
  C      -7.001451      4.314100      5.346031
  N      -7.698590      3.429236      6.165571
  C      -8.815587      2.763161      5.756055
  N      -9.351686      2.869452      4.580582
  C      -8.732932      3.743158      3.684554
  C      -9.290160      3.874189      2.404364
  C      -8.722851      4.729208      1.464714
  C      -7.580839      5.471915      1.798405
  C      -7.009617      5.357706      3.059651
  C      -7.565752      4.496919      4.030502
  C      -1.383100      1.752000      4.111199
  C      -1.393002      0.254359      4.251013
  C      -2.182670     -0.664188      3.662622
  C      -3.271392     -0.472367      2.692143
  N      -4.174728      0.493164      2.879966
  C      -5.192743      0.606965      1.984267
  N      -5.412122     -0.142147      0.927507
  C      -4.510645     -1.144788      0.702317
  C      -4.691135     -1.988382     -0.419864
  C      -3.787050     -2.997694     -0.676021
  C      -2.671209     -3.198594      0.170733
  C      -2.472837     -2.393737      1.273529
  C      -3.391671     -1.355892      1.571255
  C      -3.211895      0.046160      8.114723
  C      -4.388017      0.150135      9.033430
  C      -5.684625     -0.126245      8.769471
  C      -6.267298     -0.604150      7.515878
  N      -5.462537     -1.086820      6.564041
  C      -6.022357     -1.455769      5.388242
  N      -7.297233     -1.428457      5.052943
  C      -8.158450     -0.991456      6.020918
  C      -9.547123     -0.990490      5.740915
  C     -10.449343     -0.586313      6.701900
  C      -9.995867     -0.152330      7.969408
  C      -8.645850     -0.125275      8.262392
  C      -7.691557     -0.551839      7.303073
  H      -3.746364      6.228022      6.734092
  H      -4.074297      5.811502      8.427022
  H      -5.544532      3.918226      7.715001
  H      -5.362561      5.665109      5.164745
  H      -9.259161      2.101121      6.503035
  H     -10.179267      3.285652      2.174310
  H      -9.165722      4.822198      0.472424
  H      -7.135396      6.145444      1.064858
  H      -6.122023      5.945420      3.294901
  H      -0.605498      2.039977      3.377692
  H      -2.336935      2.122398      3.720417
  H      -0.616637     -0.132224      4.920204
  H      -1.955001     -1.711554      3.877295
  H      -5.912710      1.406053      2.189363
  H      -5.554385     -1.808893     -1.061561
  H      -3.927149     -3.647195     -1.541488
  H      -1.962031     -3.996221     -0.054424
  H      -1.601644     -2.549419      1.909963
  H      -2.602020     -0.834861      8.399999
  H      -3.549480     -0.137716      7.090407
  H      -4.161247      0.535170     10.033888
  H      -6.390083      0.056050      9.580731
  H      -5.321929     -1.822872      4.630953
  H      -9.868244     -1.324061      4.753653
  H     -11.518545     -0.593827      6.485396
  H     -10.719923      0.164107      8.721726
  H      -8.325349      0.215088      9.246540
  N      -3.855928      2.337669      5.929242
  N      -4.841740      1.998391      5.159238
  H      -7.364547      3.269456      7.109784
  H      -4.571047      1.366807      4.348829
  H      -5.489621      2.770866      4.941593
94
Coordinates from ORCA-job orca E -6255.920603040589
  N      -2.734001      4.509460      7.494335
  Mo     -2.386289      2.681330      6.828221
  N      -2.340043      1.209761      8.128040
  C      -1.273157      1.148353      9.124791
  C      -0.604254      2.509172      9.258902
  N      -0.445589      3.123847      7.914423
  C      -0.331837      4.601527      7.967772
  C      -1.696281      5.207185      8.258143
  C       0.643996      2.499410      7.122295
  C       0.350556      2.658725      5.636626
  N      -1.071147      2.412256      5.380113
  H      -1.672350      6.276781      7.982470
  H      -1.931009      5.174279      9.339905
  H       0.010259      4.933500      6.977945
  H       0.420721      4.911984      8.713125
  H       0.976368      1.939152      5.081633
  H       0.638234      3.663589      5.273236
  H       0.654596      1.429954      7.371348
  H       1.622039      2.928842      7.399050
  H      -1.668401      0.849333     10.112203
  H      -0.541752      0.366589      8.837604
  H      -1.250898      3.176555      9.844306
  H       0.368524      2.435683      9.774446
  C      -3.981462      5.315740      7.450383
  C      -5.215958      4.592622      7.040479
  C      -5.886628      4.871588      5.876349
  C      -7.082484      4.270656      5.402278
  N      -7.778356      3.372185      6.209781
  C      -8.910688      2.731245      5.800422
  N      -9.471208      2.885440      4.641916
  C      -8.866689      3.789812      3.767082
  C      -9.455467      3.979448      2.508552
  C      -8.899781      4.862398      1.588130
  C      -7.737723      5.574368      1.919653
  C      -7.135273      5.401278      3.159245
  C      -7.678519      4.510555      4.109750
  C      -1.349640      1.771358      4.086796
  C      -1.283525      0.274755      4.227720
  C      -2.041831     -0.683462      3.662091
  C      -3.170032     -0.546878      2.730657
  N      -4.101502      0.384168      2.948963
  C      -5.163495      0.448275      2.101873
  N      -5.401313     -0.322688      1.064600
  C      -4.474603     -1.296456      0.812511
  C      -4.677760     -2.166397     -0.285273
  C      -3.751200     -3.148089     -0.568093
  C      -2.588411     -3.292208      0.225531
  C      -2.366606     -2.459981      1.303256
  C      -3.308285     -1.452144      1.629629
  C      -3.172610      0.002778      8.054873
  C      -4.353093      0.107664      8.967987
  C      -5.653186     -0.141752      8.692507
  C      -6.238716     -0.602771      7.433861
  N      -5.449113     -1.151888      6.504852
  C      -6.009814     -1.508064      5.325489
  N      -7.274460     -1.408514      4.966820
  C      -8.122386     -0.894834      5.908725
  C      -9.500466     -0.795148      5.595830
  C     -10.388962     -0.294574      6.523691
  C      -9.931428      0.136339      7.790605
  C      -8.591180      0.062499      8.116862
  C      -7.651819     -0.460525      7.191131
  H      -3.818117      6.181605      6.782004
  H      -4.127469      5.729681      8.468747
  H      -5.567897      3.820271      7.730560
  H      -5.447938      5.627872      5.222854
  H      -9.343520      2.042928      6.530449
  H     -10.358670      3.412595      2.279214
  H      -9.367290      5.001012      0.612691
  H      -7.301829      6.270221      1.201486
  H      -6.233137      5.966256      3.394266
  H      -0.592240      2.097069      3.347853
  H      -2.322822      2.097494      3.703502
  H      -0.472803     -0.072302      4.877538
  H      -1.759251     -1.717137      3.875733
  H      -5.898916      1.228654      2.327498
  H      -5.577132     -2.029900     -0.886566
  H      -3.909071     -3.818010     -1.414605
  H      -1.861216     -4.066738     -0.021510
  H      -1.459271     -2.571143      1.896697
  H      -2.566028     -0.882525      8.332999
  H      -3.506958     -0.167777      7.027342
  H      -4.129161      0.494293      9.968237
  H      -6.361916      0.068133      9.493973
  H      -5.320328     -1.932617      4.587771
  H      -9.824397     -1.126716      4.608866
  H     -11.449909     -0.221909      6.280577
  H     -10.644556      0.531571      8.515405
  H      -8.266489      0.405495      9.098388
  N      -3.838902      2.306466      5.901597
  N      -4.820903      1.972214      5.121716
  H      -7.400885      3.142856      7.127291
  H      -4.543330      1.361878      4.293399
  H      -5.480444      2.738627      4.917602
94
Coordinates from ORCA-job orca E -6255.921596161494
  N      -2.748996      4.498458      7.485732
  Mo     -2.398785      2.671181      6.824731
  N      -2.353377      1.195143      8.122943
  C      -1.284845      1.132488      9.116576
  C      -0.620652      2.494635      9.255961
  N      -0.461040      3.113835      7.914407
  C      -0.350714      4.592003      7.971559
  C      -1.716283      5.194789      8.257021
  C       0.630886      2.492377      7.124288
  C       0.341904      2.654129      5.638174
  N      -1.079457      2.410554      5.380831
  H      -1.691800      6.264941      7.983654
  H      -1.957229      5.157884      9.337217
  H      -0.004978      4.927306      6.984100
  H       0.397649      4.902616      8.721118
  H       0.966770      1.935339      5.081592
  H       0.629931      3.660035      5.277905
  H       0.639964      1.422330      7.370829
  H       1.608334      2.920987      7.404731
  H      -1.678421      0.829644     10.103595
  H      -0.551411      0.353676      8.826832
  H      -1.269971      3.158402      9.842504
  H       0.351635      2.422220      9.772473
  C      -3.994374      5.305660      7.432183
  C      -5.222095      4.581317      7.008384
  C      -5.872431      4.858710      5.831483
  C      -7.058777      4.261619      5.332086
  N      -7.777244      3.371134      6.126126
  C      -8.898910      2.728399      5.693773
  N      -9.425686      2.868317      4.517290
  C      -8.790506      3.755759      3.647557
  C      -9.337797      3.925837      2.367562
  C      -8.751667      4.794176      1.451981
  C      -7.600144      5.510335      1.809926
  C      -7.037946      5.356589      3.071070
  C      -7.613285      4.481926      4.018057
  C      -1.363740      1.779255      4.084533
  C      -1.318547      0.281635      4.217984
  C      -2.081431     -0.665469      3.640476
  C      -3.192276     -0.516434      2.687973
  N      -4.126203      0.416820      2.887454
  C      -5.157567      0.497529      2.002922
  N      -5.361500     -0.255989      0.946343
  C      -4.430169     -1.229409      0.711622
  C      -4.593410     -2.078119     -0.409198
  C      -3.659091     -3.057634     -0.673904
  C      -2.529441     -3.222394      0.162393
  C      -2.346678     -2.410451      1.262724
  C      -3.295918     -1.403327      1.568723
  C      -3.191018     -0.008592      8.058437
  C      -4.340842      0.083075      9.011587
  C      -5.649689     -0.160107      8.779356
  C      -6.284644     -0.569705      7.527598
  N      -5.525326     -1.022714      6.525197
  C      -6.134284     -1.311352      5.351493
  N      -7.417791     -1.224971      5.060125
  C      -8.233438     -0.813985      6.077669
  C      -9.628851     -0.746136      5.842606
  C     -10.485998     -0.366147      6.853290
  C      -9.978928     -0.024903      8.128981
  C      -8.620506     -0.060490      8.378699
  C      -7.712060     -0.462900      7.365800
  H      -3.824843      6.171565      6.765531
  H      -4.149848      5.718755      8.449214
  H      -5.578531      3.806174      7.695478
  H      -5.416642      5.610127      5.183903
  H      -9.354337      2.053044      6.421177
  H     -10.234247      3.356402      2.118588
  H      -9.186972      4.917681      0.459658
  H      -7.139518      6.194447      1.095761
  H      -6.142172      5.924048      3.324305
  H      -0.599804      2.097833      3.349221
  H      -2.331628      2.120773      3.701403
  H      -0.520331     -0.076277      4.877488
  H      -1.812447     -1.703585      3.853213
  H      -5.898577      1.275834      2.214797
  H      -5.468017     -1.927641     -1.042933
  H      -3.786606     -3.711741     -1.537848
  H      -1.797722     -3.997519     -0.069118
  H      -1.466759     -2.537454      1.893475
  H      -2.576620     -0.895185      8.313498
  H      -3.552010     -0.171176      7.037782
  H      -4.078816      0.436065     10.015251
  H      -6.325618      0.009524      9.618025
  H      -5.472180     -1.665309      4.554612
  H      -9.991434     -1.011037      4.848860
  H     -11.560825     -0.323423      6.671462
  H     -10.667925      0.271734      8.921304
  H      -8.257926      0.211811      9.369317
  N      -3.845786      2.294952      5.889525
  N      -4.814302      1.942446      5.105064
  H      -7.451516      3.200613      7.076431
  H      -4.526121      1.311056      4.295856
  H      -5.479011      2.700112      4.884589
94
Coordinates from ORCA-job orca E -6255.921280088571
  N      -2.688143      4.568640      7.490324
  Mo     -2.395872      2.715663      6.866800
  N      -2.381148      1.272347      8.198184
  C      -1.312697      1.209410      9.193020
  C      -0.612366      2.556922      9.294716
  N      -0.440527      3.133453      7.935605
  C      -0.284462      4.607632      7.951597
  C      -1.629264      5.257180      8.231144
  C       0.627349      2.457216      7.156079
  C       0.333949      2.590913      5.667604
  N      -1.096186      2.386755      5.417321
  H      -1.577083      6.317951      7.926556
  H      -1.859703      5.259313      9.314463
  H       0.062484      4.905438      6.952447
  H       0.479257      4.914994      8.686649
  H       0.935987      1.841566      5.126178
  H       0.651347      3.578826      5.283209
  H       0.608115      1.394208      7.430925
  H       1.618802      2.864222      7.418958
  H      -1.711169      0.940681     10.187719
  H      -0.600067      0.405844      8.920383
  H      -1.241118      3.253430      9.865771
  H       0.359881      2.471810      9.809253
  C      -3.907687      5.407876      7.424911
  C      -5.156614      4.707128      7.027885
  C      -5.798161      4.952585      5.841447
  C      -6.967647      4.314593      5.363814
  N      -7.668479      3.463344      6.213336
  C      -8.771637      2.766798      5.819507
  N      -9.285716      2.806429      4.630311
  C      -8.660550      3.642120      3.702385
  C      -9.195316      3.701933      2.407424
  C      -8.621625      4.516965      1.436612
  C      -7.495604      5.290868      1.753250
  C      -6.946632      5.247291      3.028760
  C      -7.510602      4.429128      4.031590
  C      -1.403911      1.757048      4.125724
  C      -1.446324      0.260017      4.260266
  C      -2.255641     -0.636823      3.664752
  C      -3.335948     -0.414284      2.690597
  N      -4.222176      0.567190      2.881591
  C      -5.234891      0.706133      1.983835
  N      -5.468219     -0.034655      0.924439
  C      -4.585195     -1.052249      0.694755
  C      -4.780269     -1.885942     -0.432541
  C      -3.893613     -2.908542     -0.695334
  C      -2.781399     -3.133871      0.149830
  C      -2.569685     -2.340774      1.258493
  C      -3.470710     -1.288727      1.563462
  C      -3.221446      0.068763      8.144773
  C      -4.406697      0.175922      9.051003
  C      -5.698460     -0.107863      8.771900
  C      -6.257754     -0.606349      7.515700
  N      -5.433781     -1.110345      6.592084
  C      -5.969359     -1.508483      5.414531
  N      -7.237127     -1.493382      5.053634
  C      -8.118213     -1.034921      5.993227
  C      -9.500968     -1.046342      5.685576
  C     -10.423284     -0.617615      6.616459
  C      -9.996187     -0.145981      7.879590
  C      -8.652465     -0.108843      8.199576
  C      -7.677957     -0.560552      7.272584
  H      -3.717464      6.250758      6.734604
  H      -4.046045      5.850804      8.431727
  H      -5.536314      3.968341      7.740837
  H      -5.331071      5.665455      5.158892
  H      -9.221397      2.137927      6.590750
  H     -10.072327      3.090547      2.191004
  H      -9.046802      4.554236      0.432994
  H      -7.044739      5.932452      0.994809
  H      -6.070596      5.857224      3.250083
  H      -0.621525      2.031543      3.392314
  H      -2.350709      2.146159      3.736351
  H      -0.679406     -0.147435      4.927926
  H      -2.050299     -1.690158      3.870942
  H      -5.940759      1.517189      2.192275
  H      -5.639872     -1.686906     -1.073326
  H      -4.044650     -3.549942     -1.564989
  H      -2.085519     -3.941517     -0.080943
  H      -1.700433     -2.515452      1.892406
  H      -2.613569     -0.810742      8.440465
  H      -3.551942     -0.122720      7.120161
  H      -4.193568      0.569877     10.051041
  H      -6.416479      0.078260      9.571146
  H      -5.252883     -1.888847      4.679525
  H      -9.801341     -1.406889      4.701326
  H     -11.487849     -0.633995      6.378653
  H     -10.735863      0.190232      8.607737
  H      -8.352787      0.259769      9.180233
  N      -3.862521      2.356659      5.955879
  N      -4.855792      2.018607      5.194779
  H      -7.351940      3.343605      7.182171
  H      -4.591234      1.386835      4.380321
  H      -5.501910      2.794608      4.983285
94
Coordinates from ORCA-job orca E -6255.921812145239
  N      -2.714221      4.539222      7.485889
  Mo     -2.396714      2.695794      6.849087
  N      -2.364609      1.240371      8.168976
  C      -1.295265      1.180878      9.162541
  C      -0.610723      2.535256      9.275224
  N      -0.446152      3.126710      7.921476
  C      -0.310663      4.603160      7.951708
  C      -1.664356      5.232942      8.235643
  C       0.631153      2.473974      7.136424
  C       0.335827      2.615957      5.649062
  N      -1.090803      2.391169      5.400264
  H      -1.625106      6.297345      7.941987
  H      -1.896635      5.220888      9.318436
  H       0.033497      4.915265      6.956028
  H       0.448036      4.913969      8.690627
  H       0.947505      1.878363      5.102260
  H       0.638544      3.610862      5.270698
  H       0.626584      1.408381      7.401606
  H       1.616604      2.892632      7.403395
  H      -1.690329      0.900231     10.155441
  H      -0.573449      0.387365      8.884024
  H      -1.248082      3.219238      9.851686
  H       0.362211      2.457601      9.789766
  C      -3.945835      5.365813      7.428484
  C      -5.189308      4.657440      7.023801
  C      -5.837415      4.917390      5.842782
  C      -7.023686      4.308608      5.361969
  N      -7.735905      3.443321      6.188505
  C      -8.857364      2.783527      5.782183
  N      -9.386498      2.880649      4.602668
  C      -8.752807      3.735001      3.698373
  C      -9.299550      3.852546      2.412382
  C      -8.716015      4.686367      1.463679
  C      -7.568079      5.421159      1.794152
  C      -7.006463      5.319254      3.060791
  C      -7.578645      4.479330      4.040589
  C      -1.387189      1.751897      4.110580
  C      -1.379448      0.254178      4.251358
  C      -2.163278     -0.673295      3.669692
  C      -3.265941     -0.491282      2.713622
  N      -4.181221      0.458104      2.923389
  C      -5.212967      0.567462      2.043523
  N      -5.436036     -0.174396      0.982731
  C      -4.523076     -1.161575      0.734407
  C      -4.706484     -1.995468     -0.394553
  C      -3.789156     -2.985542     -0.676637
  C      -2.656295     -3.176249      0.149463
  C      -2.454429     -2.381287      1.258605
  C      -3.387469     -1.364097      1.584150
  C      -3.198734      0.033514      8.110278
  C      -4.375422      0.136890      9.028037
  C      -5.672803     -0.131755      8.760640
  C      -6.255524     -0.603748      7.505031
  N      -5.453024     -1.100790      6.558590
  C      -6.011819     -1.461761      5.380013
  N      -7.284131     -1.414733      5.037183
  C      -8.143504     -0.960509      5.998775
  C      -9.529444     -0.929474      5.707336
  C     -10.429913     -0.499897      6.658775
  C      -9.977022     -0.071964      7.928515
  C      -8.629331     -0.075229      8.232849
  C      -7.677058     -0.525934      7.282650
  H      -3.765053      6.218726      6.748042
  H      -4.088071      5.796317      8.440243
  H      -5.559679      3.904588      7.727437
  H      -5.375113      5.645889      5.173782
  H      -9.314051      2.138406      6.536124
  H     -10.193565      3.270366      2.185304
  H      -9.150996      4.769187      0.467030
  H      -7.109841      6.078493      1.053851
  H      -6.113285      5.899718      3.292579
  H      -0.615940      2.046531      3.373187
  H      -2.346463      2.112662      3.723461
  H      -0.593399     -0.122828      4.914698
  H      -1.921883     -1.718097      3.880904
  H      -5.937987      1.358325      2.264607
  H      -5.582107     -1.823300     -1.021274
  H      -3.931520     -3.627085     -1.547629
  H      -1.936521     -3.957864     -0.097116
  H      -1.569733     -2.527603      1.878056
  H      -2.587502     -0.846361      8.396439
  H      -3.535630     -0.150706      7.086108
  H      -4.148957      0.520919     10.028941
  H      -6.379353      0.056054      9.569654
  H      -5.313691     -1.844744      4.628561
  H      -9.849621     -1.258102      4.718137
  H     -11.497169     -0.483736      6.433432
  H     -10.699834      0.263787      8.673621
  H      -8.309265      0.262424      9.218083
  N      -3.855519      2.324873      5.930347
  N      -4.835780      1.971299      5.159906
  H      -7.411907      3.297092      7.143537
  H      -4.558405      1.337292      4.347781
  H      -5.496916      2.732930      4.942577
94
Coordinates from ORCA-job orca E -6255.921654992145
  N      -2.746631      4.506665      7.496975
  Mo     -2.401006      2.676828      6.835862
  N      -2.354501      1.205805      8.138068
  C      -1.285150      1.145673      9.131533
  C      -0.619547      2.507876      9.266756
  N      -0.461927      3.121986      7.923181
  C      -0.347565      4.599190      7.975258
  C      -1.711173      5.204254      8.262968
  C       0.627038      2.494519      7.132263
  C       0.336919      2.654105      5.646509
  N      -1.085563      2.414522      5.388358
  H      -1.686039      6.273571      7.986488
  H      -1.948783      5.171111      9.344036
  H      -0.003605      4.930566      6.985866
  H       0.403302      4.910377      8.722029
  H       0.960316      1.933723      5.090369
  H       0.627462      3.658946      5.285599
  H       0.633453      1.424924      7.381128
  H       1.606331      2.920685      7.410211
  H      -1.678176      0.845437     10.119470
  H      -0.552741      0.365597      8.842744
  H      -1.266994      3.173946      9.852811
  H       0.353745      2.435828      9.781397
  C      -3.988044      5.317067      7.445667
  C      -5.217450      4.594940      7.027172
  C      -5.865424      4.862247      5.847690
  C      -7.042857      4.246648      5.350261
  N      -7.746096      3.348599      6.150341
  C      -8.857293      2.685308      5.721533
  N      -9.382703      2.806756      4.542253
  C      -8.760545      3.697757      3.666149
  C      -9.306690      3.847001      2.383099
  C      -8.732135      4.716527      1.461109
  C      -7.593696      5.455144      1.815728
  C      -7.033240      5.322703      3.080062
  C      -7.597167      4.447479      4.033305
  C      -1.372682      1.793064      4.088054
  C      -1.337231      0.294931      4.213868
  C      -2.108437     -0.642945      3.632230
  C      -3.216678     -0.481297      2.679463
  N      -4.129915      0.475078      2.866096
  C      -5.156403      0.570604      1.977688
  N      -5.377168     -0.191266      0.930232
  C      -4.469129     -1.189427      0.710312
  C      -4.652599     -2.049159     -0.398941
  C      -3.742132     -3.054610     -0.649680
  C      -2.617252     -3.234894      0.190047
  C      -2.415903     -2.412919      1.279805
  C      -3.339951     -1.378811      1.570917
  C      -3.186208     -0.002093      8.071422
  C      -4.342811      0.087711      9.016830
  C      -5.648530     -0.161499      8.773290
  C      -6.266407     -0.582643      7.517137
  N      -5.494092     -1.059207      6.535810
  C      -6.086014     -1.366128      5.357655
  N      -7.363552     -1.274567      5.043568
  C      -8.192002     -0.834896      6.038608
  C      -9.582157     -0.754269      5.777238
  C     -10.451450     -0.337717      6.763099
  C      -9.962223      0.026910      8.039179
  C      -8.609230     -0.022906      8.314500
  C      -7.689134     -0.462043      7.327929
  H      -3.818115      6.181216      6.776837
  H      -4.139687      5.731902      8.462529
  H      -5.577038      3.826324      7.718728
  H      -5.412000      5.610406      5.194383
  H      -9.300072      2.003150      6.451353
  H     -10.192482      3.260088      2.136547
  H      -9.165930      4.823038      0.466166
  H      -7.142292      6.139891      1.096304
  H      -6.148164      5.907443      3.331703
  H      -0.606403      2.111835      3.355167
  H      -2.338578      2.141963      3.706563
  H      -0.540762     -0.073508      4.869736
  H      -1.847052     -1.683992      3.839935
  H      -5.877446      1.370511      2.176508
  H      -5.523301     -1.886020     -1.034903
  H      -3.885154     -3.717698     -1.504297
  H      -1.904189     -4.030530     -0.029799
  H      -1.539813     -2.553436      1.913241
  H      -2.569993     -0.886740      8.328336
  H      -3.541967     -0.166305      7.049192
  H      -4.091169      0.446775     10.020910
  H      -6.334557      0.011130      9.603260
  H      -5.411867     -1.728923      4.574715
  H      -9.930996     -1.036752      4.783431
  H     -11.522066     -0.283417      6.560625
  H     -10.660680      0.353445      8.811248
  H      -8.259658      0.268777      9.304380
  N      -3.852772      2.298882      5.909435
  N      -4.828912      1.947751      5.131661
  H      -7.418932      3.154620      7.084671
  H      -4.542534      1.326537      4.314202
  H      -5.492138      2.708804      4.918649
94
Coordinates from ORCA-job orca E -6255.921858121797
  N      -2.729335      4.524984      7.497408
  Mo     -2.396881      2.692205      6.838726
  N      -2.361683      1.220193      8.140417
  C      -1.293838      1.152352      9.135076
  C      -0.617567      2.509031      9.269838
  N      -0.454191      3.121390      7.925818
  C      -0.329138      4.598207      7.977619
  C      -1.688586      5.214857      8.263586
  C       0.630153      2.486286      7.135104
  C       0.340594      2.647563      5.649103
  N      -1.083547      2.417593      5.391387
  H      -1.654567      6.283707      7.986150
  H      -1.927206      5.184806      9.344553
  H       0.018089      4.926533      6.988321
  H       0.423640      4.903972      8.724720
  H       0.958884      1.922128      5.093669
  H       0.638373      3.649919      5.287029
  H       0.629561      1.416811      7.384444
  H       1.612349      2.905925      7.412579
  H      -1.689718      0.855255     10.122820
  H      -0.567078      0.366769      8.846953
  H      -1.260128      3.180529      9.855074
  H       0.354740      2.429542      9.785252
  C      -3.965266      5.344371      7.440020
  C      -5.200537      4.627034      7.027494
  C      -5.847192      4.885001      5.845235
  C      -7.029344      4.270389      5.358582
  N      -7.746042      3.403317      6.180172
  C      -8.862703      2.740621      5.765379
  N      -9.382420      2.834862      4.581318
  C      -8.746303      3.693262      3.683175
  C      -9.285534      3.812029      2.394049
  C      -8.698465      4.649553      1.450678
  C      -7.554450      5.386781      1.789632
  C      -7.000667      5.284295      3.059638
  C      -7.577061      4.441527      4.034457
  C      -1.372897      1.793313      4.092940
  C      -1.342982      0.295077      4.220292
  C      -2.119552     -0.639227      3.640098
  C      -3.230993     -0.469471      2.692661
  N      -4.144154      0.483928      2.894342
  C      -5.176817      0.586577      2.014191
  N      -5.403816     -0.166358      0.961707
  C      -4.495940     -1.161239      0.726008
  C      -4.686041     -2.010982     -0.389806
  C      -3.775586     -3.012044     -0.656951
  C      -2.643743     -3.197725      0.172039
  C      -2.435623     -2.385824      1.267925
  C      -3.360186     -1.356958      1.576577
  C      -3.198180      0.015223      8.071330
  C      -4.361166      0.107929      9.008484
  C      -5.664459     -0.149842      8.759025
  C      -6.273039     -0.594212      7.505691
  N      -5.493736     -1.089442      6.539204
  C      -6.077709     -1.425086      5.365039
  N      -7.354429     -1.351281      5.043621
  C      -8.190607     -0.896151      6.025090
  C      -9.580896     -0.840289      5.758432
  C     -10.458537     -0.414001      6.732563
  C      -9.977766     -0.013295      8.001024
  C      -8.625089     -0.039797      8.281309
  C      -7.696309     -0.489879      7.307791
  H      -3.789147      6.202217      6.764635
  H      -4.113933      5.768043      8.453692
  H      -5.565600      3.867247      7.725943
  H      -5.387965      5.619255      5.180463
  H      -9.319708      2.089582      6.514085
  H     -10.176286      3.227509      2.160101
  H      -9.127161      4.732575      0.451311
  H      -7.093429      6.046743      1.053371
  H      -6.110782      5.866971      3.298569
  H      -0.606224      2.107901      3.358715
  H      -2.337665      2.144749      3.711143
  H      -0.546652     -0.076321      4.874556
  H      -1.862715     -1.681714      3.845672
  H      -5.898512      1.382476      2.226712
  H      -5.561704     -1.843421     -1.017738
  H      -3.923469     -3.666873     -1.517072
  H      -1.930371     -3.989231     -0.061269
  H      -1.553687     -2.529913      1.892242
  H      -2.585424     -0.870374      8.334093
  H      -3.548292     -0.150633      7.047774
  H      -4.117179      0.475081     10.011532
  H      -6.356058      0.028784      9.582958
  H      -5.398175     -1.806603      4.595883
  H      -9.923074     -1.149524      4.770333
  H     -11.529156     -0.378580      6.526076
  H     -10.682700      0.321165      8.763683
  H      -8.282685      0.277144      9.265851
  N      -3.850389      2.324573      5.910981
  N      -4.831224      1.983187      5.135254
  H      -7.413045      3.254761      7.135290
  H      -4.552368      1.368573      4.309880
  H      -5.492093      2.748596      4.931198
94
Coordinates from ORCA-job orca E -6255.921726312708
  N      -2.720634      4.533845      7.493014
  Mo     -2.401938      2.689870      6.860318
  N      -2.356553      1.236078      8.182546
  C      -1.281949      1.181745      9.170241
  C      -0.600408      2.538273      9.274387
  N      -0.444496      3.126672      7.917815
  C      -0.313228      4.603966      7.943374
  C      -1.666771      5.231689      8.233633
  C       0.629352      2.474910      7.128592
  C       0.323797      2.611765      5.642460
  N      -1.104176      2.383940      5.404648
  H      -1.631846      6.295207      7.936082
  H      -1.892000      5.222748      9.317997
  H       0.024065      4.914689      6.944839
  H       0.449069      4.918699      8.676906
  H       0.932807      1.872893      5.094387
  H       0.622111      3.605756      5.258127
  H       0.629667      1.410172      7.397053
  H       1.615347      2.897110      7.387747
  H      -1.670776      0.903641     10.166432
  H      -0.559624      0.389105      8.890589
  H      -1.236457      3.222379      9.852203
  H       0.375451      2.464830      9.784028
  C      -3.955703      5.356661      7.443412
  C      -5.199078      4.646393      7.040271
  C      -5.845056      4.902863      5.857213
  C      -7.027982      4.290882      5.375518
  N      -7.745240      3.436732      6.208107
  C      -8.863418      2.770901      5.803642
  N      -9.384744      2.851998      4.619342
  C      -8.745454      3.694646      3.707676
  C      -9.283963      3.794743      2.416806
  C      -8.695120      4.616495      1.460966
  C      -7.550193      5.356614      1.789361
  C      -6.996494      5.271747      3.060837
  C      -7.574052      4.444053      4.047973
  C      -1.407809      1.741213      4.118326
  C      -1.414085      0.243526      4.262939
  C      -2.199800     -0.679670      3.676764
  C      -3.291093     -0.490029      2.708536
  N      -4.213695      0.451849      2.920350
  C      -5.238850      0.565216      2.033559
  N      -5.450418     -0.168462      0.965244
  C      -4.530411     -1.148372      0.713877
  C      -4.701085     -1.972436     -0.424307
  C      -3.775329     -2.953115     -0.710413
  C      -2.646574     -3.145088      0.120709
  C      -2.457161     -2.361065      1.239552
  C      -3.399409     -1.352929      1.569623
  C      -3.190925      0.029176      8.132250
  C      -4.369119      0.139624      9.046555
  C      -5.667119     -0.117170      8.771927
  C      -6.245234     -0.578840      7.510320
  N      -5.439500     -1.080195      6.568826
  C      -5.991531     -1.430116      5.384016
  N      -7.260312     -1.369648      5.030265
  C      -8.123651     -0.912467      5.986776
  C      -9.506585     -0.867418      5.683311
  C     -10.411943     -0.437412      6.629690
  C      -9.966638     -0.021453      7.906138
  C      -8.621588     -0.037362      8.222046
  C      -7.664509     -0.489393      7.277154
  H      -3.779125      6.212246      6.765223
  H      -4.095415      5.783288      8.457121
  H      -5.567561      3.892359      7.744361
  H      -5.381960      5.629330      5.186608
  H      -9.326056      2.137931      6.563855
  H     -10.176066      3.208783      2.192005
  H      -9.123730      4.685978      0.460550
  H      -7.087361      6.004664      1.043760
  H      -6.105029      5.855904      3.289646
  H      -0.634636      2.025017      3.378847
  H      -2.363568      2.110305      3.730763
  H      -0.636031     -0.136957      4.933593
  H      -1.967795     -1.725875      3.890814
  H      -5.970361      1.349212      2.258271
  H      -5.573292     -1.799491     -1.055533
  H      -3.907651     -3.586281     -1.589083
  H      -1.919999     -3.919083     -0.129885
  H      -1.575126     -2.507283      1.862526
  H      -2.580399     -0.848725      8.426426
  H      -3.526792     -0.162831      7.109430
  H      -4.143049      0.520740     10.048709
  H      -6.376494      0.073714      9.577658
  H      -5.291853     -1.822712      4.639256
  H      -9.820534     -1.186647      4.689083
  H     -11.476995     -0.411246      6.395218
  H     -10.693267      0.314195      8.647552
  H      -8.307912      0.290930      9.212387
  N      -3.862335      2.310152      5.947510
  N      -4.838701      1.936743      5.183058
  H      -7.437600      3.315292      7.178709
  H      -4.556454      1.299914      4.371441
  H      -5.516980      2.684237      4.969561
94
Coordinates from ORCA-job orca E -6255.921496423950
  N      -2.723071      4.530585      7.495458
  Mo     -2.397321      2.691622      6.845285
  N      -2.364760      1.228962      8.155435
  C      -1.296391      1.164591      9.150043
  C      -0.616979      2.521377      9.275643
  N      -0.451952      3.125859      7.927292
  C      -0.321737      4.601753      7.969388
  C      -1.678694      5.223059      8.253590
  C       0.630557      2.483577      7.140180
  C       0.338408      2.634753      5.653264
  N      -1.086255      2.404055      5.397509
  H      -1.643137      6.289802      7.967997
  H      -1.914319      5.202241      9.335598
  H       0.024470      4.922910      6.977227
  H       0.433259      4.909673      8.713213
  H       0.956412      1.905154      5.102788
  H       0.636360      3.634299      5.283417
  H       0.630923      1.416134      7.397884
  H       1.613234      2.905048      7.412707
  H      -1.692111      0.874292     10.139845
  H      -0.571563      0.375894      8.866008
  H      -1.257781      3.197424      9.857774
  H       0.355488      2.442663      9.790919
  C      -3.955668      5.355599      7.441580
  C      -5.196903      4.649503      7.028112
  C      -5.837958      4.910844      5.844396
  C      -7.013078      4.287615      5.357563
  N      -7.707239      3.406564      6.181743
  C      -8.816737      2.727757      5.774593
  N      -9.349601      2.820196      4.596674
  C      -8.729059      3.684007      3.692335
  C      -9.276182      3.790974      2.405609
  C      -8.705624      4.633163      1.456466
  C      -7.570820      5.387938      1.787379
  C      -7.009415      5.297615      3.054962
  C      -7.568368      4.449110      4.035096
  C      -1.374463      1.770831      4.102750
  C      -1.367508      0.272663      4.235777
  C      -2.150470     -0.651616      3.646912
  C      -3.245438     -0.465116      2.683469
  N      -4.150650      0.497727      2.877944
  C      -5.174322      0.611965      1.989961
  N      -5.399968     -0.136893      0.934403
  C      -4.500147     -1.140023      0.703379
  C      -4.689346     -1.984511     -0.416837
  C      -3.786563     -2.992614     -0.680815
  C      -2.662900     -3.192037      0.155507
  C      -2.455534     -2.387093      1.256315
  C      -3.373676     -1.350380      1.563488
  C      -3.205453      0.026232      8.092963
  C      -4.371631      0.125771      9.024808
  C      -5.673907     -0.130666      8.769543
  C      -6.274030     -0.584051      7.515384
  N      -5.485353     -1.083588      6.559019
  C      -6.059216     -1.433033      5.383936
  N      -7.334319     -1.374593      5.054388
  C      -8.180355     -0.917946      6.026422
  C      -9.569310     -0.879394      5.750433
  C     -10.457224     -0.449088      6.713400
  C      -9.987979     -0.024418      7.978281
  C      -8.636924     -0.036117      8.268000
  C      -7.697503     -0.491438      7.307002
  H      -3.773606      6.214200      6.768672
  H      -4.101657      5.777500      8.456380
  H      -5.570343      3.892523      7.725605
  H      -5.378084      5.644560      5.179319
  H      -9.265297      2.078394      6.529326
  H     -10.159893      3.193471      2.178195
  H      -9.140763      4.707385      0.459232
  H      -7.122961      6.051888      1.046673
  H      -6.126749      5.893618      3.287336
  H      -0.600018      2.070932      3.371091
  H      -2.332165      2.131972      3.713094
  H      -0.583394     -0.108556      4.898884
  H      -1.909934     -1.696645      3.854814
  H      -5.891091      1.413571      2.199065
  H      -5.557985     -1.805765     -1.051336
  H      -3.933473     -3.642197     -1.545034
  H      -1.954490     -3.988351     -0.076477
  H      -1.578090     -2.540843      1.883693
  H      -2.595501     -0.859851      8.363347
  H      -3.553386     -0.145885      7.070476
  H      -4.131218      0.495213     10.027969
  H      -6.369281      0.049472      9.589822
  H      -5.372910     -1.821900      4.625156
  H      -9.902106     -1.202599      4.763713
  H     -11.526734     -0.426852      6.499735
  H     -10.700647      0.314389      8.731619
  H      -8.304135      0.298049      9.250199
  N      -3.852769      2.321645      5.921598
  N      -4.829025      1.966632      5.146427
  H      -7.396308      3.230283      7.117715
  H      -4.543817      1.337617      4.334833
  H      -5.494558      2.725429      4.930076
94
Coordinates from ORCA-job orca E -6255.921367794813
  N      -2.757731      4.508124      7.506560
  Mo     -2.409851      2.687019      6.823812
  N      -2.361658      1.198449      8.107694
  C      -1.290894      1.126678      9.099123
  C      -0.626976      2.487217      9.254119
  N      -0.472311      3.118564      7.919574
  C      -0.360316      4.594922      7.992116
  C      -1.724878      5.195057      8.285780
  C       0.618182      2.504651      7.119127
  C       0.328827      2.685467      5.636259
  N      -1.092865      2.445210      5.374102
  H      -1.698986      6.268264      8.025384
  H      -1.965535      5.145538      9.365408
  H      -0.014580      4.939797      7.008104
  H       0.388821      4.897088      8.744392
  H       0.953926      1.974672      5.069897
  H       0.617330      3.695956      5.290428
  H       0.625601      1.431171      7.351265
  H       1.596824      2.927856      7.404386
  H      -1.682199      0.811731     10.082998
  H      -0.557568      0.351799      8.798517
  H      -1.274837      3.144226      9.849789
  H       0.347001      2.409607      9.766623
  C      -3.997057      5.320144      7.457286
  C      -5.224491      4.597779      7.036058
  C      -5.866135      4.858817      5.851859
  C      -7.053116      4.255317      5.357802
  N      -7.792149      3.397849      6.171950
  C      -8.916531      2.755334      5.744476
  N      -9.419638      2.856253      4.553310
  C      -8.765007      3.711163      3.665630
  C      -9.291661      3.845567      2.372795
  C      -8.683698      4.679646      1.439147
  C      -7.530653      5.396595      1.791634
  C      -6.989368      5.278440      3.065720
  C      -7.587943      4.440448      4.030994
  C      -1.376292      1.829687      4.070319
  C      -1.291346      0.332837      4.187256
  C      -2.046053     -0.625953      3.619392
  C      -3.186753     -0.492916      2.702559
  N      -4.110106      0.447836      2.914292
  C      -5.159549      0.530346      2.051317
  N      -5.391683     -0.230508      1.005100
  C      -4.472399     -1.212544      0.760601
  C      -4.667630     -2.070812     -0.347574
  C      -3.747183     -3.061370     -0.622646
  C      -2.600330     -3.225763      0.190809
  C      -2.387032     -2.403013      1.278068
  C      -3.320267     -1.385909      1.593355
  C      -3.185870     -0.014427      8.025851
  C      -4.333667      0.049134      8.985228
  C      -5.640365     -0.209018      8.754204
  C      -6.271892     -0.617859      7.500570
  N      -5.514263     -1.096594      6.508878
  C      -6.119617     -1.385215      5.332476
  N      -7.396927     -1.263197      5.027222
  C      -8.211459     -0.822037      6.033603
  C      -9.602727     -0.718360      5.785495
  C     -10.458100     -0.305752      6.785405
  C      -9.953324      0.033506      8.062532
  C      -8.598524     -0.035874      8.324432
  C      -7.693538     -0.474645      7.323976
  H      -3.827022      6.186072      6.790970
  H      -4.148591      5.731361      8.475554
  H      -5.586415      3.831166      7.727244
  H      -5.403717      5.598003      5.194470
  H      -9.381626      2.095905      6.481761
  H     -10.188969      3.275590      2.127830
  H      -9.102144      4.774031      0.436406
  H      -7.053002      6.053045      1.062774
  H      -6.092384      5.845397      3.316374
  H      -0.626691      2.176441      3.332519
  H      -2.355903      2.153464      3.700724
  H      -0.469417     -0.013935      4.823460
  H      -1.748961     -1.660074      3.817055
  H      -5.887528      1.317941      2.270233
  H      -5.555791     -1.920013     -0.962150
  H      -3.899474     -3.724474     -1.475680
  H      -1.880139     -4.009697     -0.047192
  H      -1.495394     -2.532615      1.892759
  H      -2.560443     -0.897926      8.261122
  H      -3.549226     -0.162858      7.003806
  H      -4.073722      0.393351      9.992300
  H      -6.318135     -0.050133      9.593851
  H      -5.452951     -1.728956      4.533385
  H      -9.964073     -0.982319      4.791043
  H     -11.529586     -0.233956      6.592994
  H     -10.640737      0.358922      8.845011
  H      -8.235543      0.238352      9.314512
  N      -3.862627      2.317304      5.896145
  N      -4.844363      1.973528      5.120900
  H      -7.461433      3.241981      7.118800
  H      -4.568969      1.366581      4.289668
  H      -5.516196      2.731009      4.926531
94
Coordinates from ORCA-job orca E -6255.921930342352
  N      -2.732602      4.527651      7.505654
  Mo     -2.401927      2.694333      6.848201
  N      -2.358928      1.223139      8.151122
  C      -1.286899      1.157405      9.141248
  C      -0.611058      2.514626      9.270719
  N      -0.453462      3.125149      7.924891
  C      -0.329290      4.602334      7.974076
  C      -1.687826      5.218985      8.265404
  C       0.627391      2.489684      7.130389
  C       0.330142      2.648286      5.645321
  N      -1.095259      2.416977      5.395378
  H      -1.655654      6.287360      7.985732
  H      -1.921154      5.191081      9.347620
  H       0.013146      4.929704      6.982757
  H       0.426767      4.909551      8.717268
  H       0.946191      1.922299      5.088130
  H       0.625149      3.650271      5.279880
  H       0.629395      1.420700      7.381699
  H       1.610560      2.910804      7.402032
  H      -1.678198      0.861615     10.131256
  H      -0.560628      0.372029      8.851292
  H      -1.251618      3.186702      9.857511
  H       0.363374      2.436498      9.782352
  C      -3.970624      5.345593      7.456317
  C      -5.206540      4.629647      7.041513
  C      -5.847874      4.886037      5.856046
  C      -7.025747      4.267987      5.364795
  N      -7.749271      3.409583      6.189380
  C      -8.860432      2.740001      5.771161
  N      -9.368549      2.819863      4.580975
  C      -8.724178      3.667876      3.678641
  C      -9.249087      3.768137      2.382088
  C      -8.652596      4.593370      1.433855
  C      -7.513412      5.336621      1.775506
  C      -6.973455      5.252050      3.052826
  C      -7.559617      4.422006      4.032732
  C      -1.390691      1.791311      4.098687
  C      -1.371364      0.292719      4.226417
  C      -2.150735     -0.637006      3.642348
  C      -3.255897     -0.459418      2.688672
  N      -4.169632      0.493198      2.891838
  C      -5.200295      0.599954      2.009901
  N      -5.425296     -0.149245      0.954577
  C      -4.517109     -1.143352      0.716740
  C      -4.705370     -1.988833     -0.402631
  C      -3.793458     -2.987412     -0.673364
  C      -2.661568     -3.174773      0.154988
  C      -2.455399     -2.367845      1.254770
  C      -3.382367     -1.342094      1.568107
  C      -3.193364      0.016656      8.085599
  C      -4.357972      0.109151      9.020257
  C      -5.660523     -0.147515      8.766446
  C      -6.264509     -0.589988      7.510099
  N      -5.481638     -1.085718      6.546666
  C      -6.060354     -1.416981      5.368758
  N      -7.335706     -1.342844      5.042165
  C      -8.175802     -0.889232      6.020917
  C      -9.564599     -0.830694      5.747623
  C     -10.446264     -0.404789      6.718101
  C      -9.971041     -0.007095      7.989593
  C      -8.619763     -0.035826      8.276279
  C      -7.686858     -0.484662      7.306161
  H      -3.796372      6.207462      6.785531
  H      -4.117593      5.763342      8.472667
  H      -5.573351      3.868994      7.738338
  H      -5.385353      5.618275      5.191343
  H      -9.325904      2.099435      6.523792
  H     -10.136260      3.178927      2.146430
  H      -9.070123      4.662123      0.428708
  H      -7.044624      5.986939      1.035602
  H      -6.086325      5.838443      3.292743
  H      -0.622942      2.099220      3.362840
  H      -2.353178      2.149253      3.717457
  H      -0.580053     -0.082998      4.884225
  H      -1.901678     -1.681056      3.848953
  H      -5.921710      1.395969      2.223777
  H      -5.580418     -1.819463     -1.030904
  H      -3.939581     -3.638328     -1.536740
  H      -1.946320     -3.963394     -0.082290
  H      -1.572442     -2.511865      1.877445
  H      -2.579233     -0.866939      8.352553
  H      -3.541948     -0.153298      7.062460
  H      -4.115974      0.475240     10.024187
  H      -6.354748      0.030446      9.588282
  H      -5.378895     -1.804856      4.604570
  H      -9.902345     -1.137256      4.757180
  H     -11.515839     -0.367897      6.506583
  H     -10.679220      0.325900      8.749869
  H      -8.281812      0.278554      9.263183
  N      -3.857496      2.322711      5.925217
  N      -4.836465      1.968238      5.154163
  H      -7.437001      3.282861      7.155783
  H      -4.554218      1.353963      4.328791
  H      -5.509419      2.723920      4.953802
94
Coordinates from ORCA-job orca E -6255.921946345363
  N      -2.735503      4.522880      7.499224
  Mo     -2.407477      2.684406      6.851245
  N      -2.369099      1.219773      8.160888
  C      -1.297935      1.156243      9.152362
  C      -0.620755      2.513775      9.277369
  N      -0.460511      3.118142      7.929147
  C      -0.333480      4.594781      7.971239
  C      -1.690770      5.215103      8.257057
  C       0.621494      2.478875      7.139166
  C       0.326590      2.632093      5.653350
  N      -1.098237      2.400831      5.400767
  H      -1.655612      6.282017      7.972271
  H      -1.925307      5.192892      9.339189
  H       0.010965      4.916558      6.978710
  H       0.421986      4.904090      8.714080
  H       0.943421      1.903069      5.100798
  H       0.623802      3.631944      5.283873
  H       0.623389      1.410913      7.394768
  H       1.604018      2.901310      7.410977
  H      -1.690209      0.864503     10.143137
  H      -0.572741      0.368788      8.865615
  H      -1.261697      3.188510      9.860807
  H       0.353123      2.437282      9.790276
  C      -3.965281      5.350567      7.434344
  C      -5.207479      4.640380      7.032306
  C      -5.843314      4.880697      5.840901
  C      -7.027994      4.265818      5.363605
  N      -7.761470      3.441145      6.211971
  C      -8.882987      2.776209      5.814570
  N      -9.388412      2.825973      4.621734
  C      -8.731422      3.636668      3.694017
  C      -9.253379      3.704795      2.394336
  C      -8.646169      4.495091      1.423244
  C      -7.499046      5.235339      1.744516
  C      -6.961835      5.182238      3.024706
  C      -7.559038      4.387953      4.027390
  C      -1.388435      1.776181      4.102679
  C      -1.364988      0.277028      4.223185
  C      -2.140730     -0.650276      3.630078
  C      -3.247006     -0.465431      2.678486
  N      -4.168082      0.475639      2.901034
  C      -5.198368      0.593560      2.020865
  N      -5.415257     -0.132165      0.947544
  C      -4.497953     -1.111834      0.686995
  C      -4.675051     -1.929117     -0.455188
  C      -3.755502     -2.914032     -0.747617
  C      -2.627561     -3.117476      0.082268
  C      -2.431477     -2.338703      1.203895
  C      -3.364851     -1.324467      1.538071
  C      -3.203642      0.012905      8.100064
  C      -4.360540      0.100735      9.044619
  C      -5.665042     -0.149224      8.795740
  C      -6.274270     -0.576035      7.536857
  N      -5.494526     -1.069333      6.570180
  C      -6.075504     -1.387767      5.389693
  N      -7.349646     -1.299411      5.062325
  C      -8.187314     -0.849546      6.044982
  C      -9.576085     -0.783742      5.772887
  C     -10.455668     -0.361114      6.746960
  C      -9.977650      0.029222      8.019658
  C      -8.626211     -0.007559      8.305470
  C      -7.696000     -0.457472      7.333190
  H      -3.781985      6.198563      6.748567
  H      -4.109262      5.787227      8.443032
  H      -5.583507      3.897553      7.743740
  H      -5.371974      5.593475      5.161183
  H      -9.357309      2.165672      6.586078
  H     -10.147259      3.119600      2.174494
  H      -9.061954      4.539192      0.415991
  H      -7.022254      5.857873      0.986058
  H      -6.068496      5.765086      3.249827
  H      -0.620727      2.089011      3.369033
  H      -2.351728      2.132141      3.721255
  H      -0.572199     -0.101756      4.877432
  H      -1.885442     -1.695225      3.823048
  H      -5.928177      1.376691      2.253215
  H      -5.548337     -1.748839     -1.082903
  H      -3.893709     -3.543524     -1.628030
  H      -1.907418     -3.896742     -0.170592
  H      -1.552165     -2.497113      1.827923
  H      -2.585659     -0.870616      8.358895
  H      -3.561738     -0.155570      7.080226
  H      -4.111285      0.456078     10.050721
  H      -6.354693      0.020618      9.623166
  H      -5.394747     -1.763155      4.619044
  H      -9.915723     -1.081211      4.780370
  H     -11.525270     -0.319073      6.536573
  H     -10.683798      0.362667      8.781613
  H      -8.285943      0.302230      9.293091
  N      -3.863590      2.304642      5.932714
  N      -4.840712      1.936545      5.165983
  H      -7.450682      3.324403      7.176553
  H      -4.557319      1.312635      4.348320
  H      -5.519392      2.685190      4.956531
94
Coordinates from ORCA-job orca E -6255.921962876215
  N      -2.738341      4.528177      7.510023
  Mo     -2.408700      2.695726      6.849325
  N      -2.360224      1.222049      8.149730
  C      -1.284980      1.155555      9.136163
  C      -0.610152      2.513135      9.266019
  N      -0.456950      3.125872      7.920758
  C      -0.333855      4.602894      7.972377
  C      -1.691755      5.218054      8.268508
  C       0.622033      2.493263      7.121752
  C       0.319642      2.653686      5.637690
  N      -1.106294      2.420636      5.392384
  H      -1.660734      6.286988      7.990883
  H      -1.922273      5.187793      9.351283
  H       0.005719      4.932504      6.980791
  H       0.423887      4.909223      8.714186
  H       0.934635      1.928959      5.077716
  H       0.612023      3.656425      5.272231
  H       0.626481      1.423866      7.371374
  H       1.605573      2.915298      7.390723
  H      -1.672537      0.857567     10.126952
  H      -0.558721      0.371578      8.842403
  H      -1.249677      3.183597      9.855850
  H       0.365858      2.435042      9.774657
  C      -3.975735      5.347261      7.466288
  C      -5.212624      4.634311      7.049912
  C      -5.848701      4.889275      5.861495
  C      -7.024219      4.270530      5.366831
  N      -7.747052      3.409978      6.189484
  C      -8.855973      2.738369      5.768820
  N      -9.360980      2.816580      4.577111
  C      -8.713851      3.662516      3.674734
  C      -9.232661      3.757112      2.375330
  C      -8.632315      4.578964      1.426544
  C      -7.495527      5.324647      1.770754
  C      -6.961534      5.245704      3.051024
  C      -7.551492      4.418823      4.031444
  C      -1.404271      1.791363      4.098025
  C      -1.377572      0.292754      4.227597
  C      -2.153156     -0.642486      3.647160
  C      -3.264263     -0.471814      2.699524
  N      -4.185560      0.470947      2.912491
  C      -5.220342      0.575824      2.035510
  N      -5.442262     -0.167305      0.975399
  C      -4.524999     -1.150282      0.725594
  C      -4.708389     -1.986995     -0.401136
  C      -3.786539     -2.972577     -0.685186
  C      -2.648974     -3.155149      0.136393
  C      -2.447072     -2.356715      1.243088
  C      -3.384897     -1.345177      1.570902
  C      -3.192560      0.014148      8.083925
  C      -4.354036      0.103061      9.022736
  C      -5.657195     -0.151929      8.771355
  C      -6.262482     -0.592453      7.515118
  N      -5.480320     -1.091763      6.553017
  C      -6.058940     -1.422369      5.374964
  N      -7.332774     -1.337634      5.044789
  C      -8.172411     -0.879904      6.022239
  C      -9.560122     -0.811816      5.745647
  C     -10.441277     -0.380574      6.714221
  C      -9.966285      0.014835      7.986574
  C      -8.615787     -0.022475      8.276240
  C      -7.683822     -0.478841      7.308652
  H      -3.801175      6.211566      6.798805
  H      -4.120756      5.760729      8.484551
  H      -5.581955      3.873912      7.745891
  H      -5.383686      5.620797      5.197566
  H      -9.322609      2.097945      6.520708
  H     -10.117956      3.165798      2.137893
  H      -9.044937      4.643146      0.419064
  H      -7.023675      5.972527      1.030638
  H      -6.075952      5.833822      3.292465
  H      -0.639979      2.100322      3.359139
  H      -2.369144      2.145770      3.719259
  H      -0.581820     -0.077523      4.883211
  H      -1.896293     -1.684826      3.852766
  H      -5.949753      1.361159      2.260842
  H      -5.587571     -1.821148     -1.024575
  H      -3.928782     -3.616406     -1.554520
  H      -1.925821     -3.933105     -0.111876
  H      -1.559458     -2.496036      1.860274
  H      -2.575963     -0.868825      8.347471
  H      -3.543964     -0.154235      7.061668
  H      -4.108838      0.465288     10.027334
  H      -6.349917      0.024825      9.594738
  H      -5.375906     -1.801249      4.607194
  H      -9.897442     -1.115047      4.754069
  H     -11.510049     -0.336347      6.500071
  H     -10.673901      0.353292      8.744970
  H      -8.277816      0.291513      9.263238
  N      -3.866549      2.321370      5.931154
  N      -4.842361      1.951782      5.163294
  H      -7.451922      3.281679      7.151778
  H      -4.556830      1.331895      4.340606
  H      -5.529092      2.695466      4.963943
94
Coordinates from ORCA-job orca E -6255.922012076948
  N      -2.736992      4.531911      7.512244
  Mo     -2.408866      2.697846      6.852651
  N      -2.372082      1.225172      8.153328
  C      -1.300705      1.153444      9.144121
  C      -0.622422      2.508871      9.279283
  N      -0.461948      3.122167      7.935264
  C      -0.334435      4.598797      7.987757
  C      -1.692284      5.218583      8.276406
  C       0.619031      2.486320      7.140575
  C       0.324550      2.648494      5.655234
  N      -1.100684      2.419754      5.400927
  H      -1.655881      6.287417      7.999107
  H      -1.928590      5.189440      9.357952
  H       0.011422      4.927086      6.997935
  H       0.420504      4.902671      8.733449
  H       0.941109      1.922800      5.098070
  H       0.622209      3.650635      5.292414
  H       0.619306      1.416813      7.389762
  H       1.602437      2.905412      7.414541
  H      -1.693073      0.854392     10.132614
  H      -0.575892      0.367790      8.851244
  H      -1.262474      3.180430      9.867256
  H       0.351242      2.427284      9.791836
  C      -3.969299      5.357892      7.452604
  C      -5.208368      4.645139      7.041666
  C      -5.837871      4.880339      5.846036
  C      -7.009930      4.248474      5.357384
  N      -7.740479      3.410217      6.197011
  C      -8.842828      2.723543      5.782784
  N      -9.333346      2.764971      4.583416
  C      -8.678149      3.586513      3.664695
  C      -9.180654      3.640435      2.356622
  C      -8.570947      4.435873      1.391378
  C      -7.441179      5.195985      1.727304
  C      -6.923431      5.157294      3.015953
  C      -7.523291      4.358049      4.013008
  C      -1.393020      1.802671      4.099294
  C      -1.369538      0.302914      4.213078
  C      -2.147511     -0.622497      3.619951
  C      -3.257066     -0.435707      2.673698
  N      -4.171837      0.511354      2.896114
  C      -5.208297      0.629520      2.023045
  N      -5.437094     -0.103180      0.956904
  C      -4.527370     -1.090726      0.698160
  C      -4.719953     -1.918150     -0.433873
  C      -3.806993     -2.909454     -0.726687
  C      -2.669038     -3.106438      0.091135
  C      -2.458215     -2.316994      1.202692
  C      -3.386909     -1.300330      1.539578
  C      -3.205719      0.018368      8.080409
  C      -4.359261      0.094002      9.030503
  C      -5.664690     -0.159819      8.787951
  C      -6.283078     -0.580764      7.531076
  N      -5.512456     -1.068298      6.553763
  C      -6.103795     -1.378429      5.376154
  N      -7.381818     -1.293321      5.063405
  C      -8.210180     -0.849042      6.056748
  C      -9.601559     -0.782401      5.799087
  C     -10.471093     -0.363858      6.783705
  C      -9.980667      0.019846      8.053711
  C      -8.626567     -0.017795      8.325704
  C      -7.706396     -0.462419      7.341684
  H      -3.787820      6.212077      6.773947
  H      -4.116326      5.786041      8.464504
  H      -5.585508      3.898895      7.748061
  H      -5.367401      5.596579      5.169440
  H      -9.318051      2.105319      6.547849
  H     -10.060536      3.038723      2.125334
  H      -8.970873      4.468110      0.377292
  H      -6.962553      5.823010      0.973739
  H      -6.043118      5.755454      3.251884
  H      -0.625603      2.118913      3.366603
  H      -2.356114      2.161104      3.719783
  H      -0.575670     -0.078282      4.864655
  H      -1.894744     -1.668166      3.813485
  H      -5.930675      1.419711      2.254473
  H      -5.599475     -1.740870     -1.053668
  H      -3.956205     -3.546217     -1.600023
  H      -1.952290     -3.888137     -0.163846
  H      -1.569800     -2.467942      1.816044
  H      -2.586835     -0.868110      8.326270
  H      -3.566336     -0.136785      7.059450
  H      -4.105961      0.442306     10.037921
  H      -6.349436      0.003667      9.620752
  H      -5.429922     -1.751628      4.597403
  H      -9.951247     -1.075795      4.808853
  H     -11.542656     -0.320333      6.583874
  H     -10.679171      0.349342      8.824377
  H      -8.276157      0.286412      9.311455
  N      -3.864637      2.324057      5.931563
  N      -4.844282      1.963321      5.163784
  H      -7.442139      3.306011      7.164722
  H      -4.558505      1.359199      4.331203
  H      -5.525730      2.713192      4.970015
94
Coordinates from ORCA-job orca E -6255.922027111725
  N      -2.738797      4.533311      7.514744
  Mo     -2.414049      2.696482      6.860191
  N      -2.377122      1.226669      8.164573
  C      -1.304709      1.157001      9.154332
  C      -0.624938      2.512265      9.284944
  N      -0.465759      3.121309      7.939225
  C      -0.336066      4.597691      7.986979
  C      -1.692225      5.219941      8.275824
  C       0.613049      2.481684      7.144423
  C       0.317633      2.642028      5.659379
  N      -1.108276      2.416548      5.406642
  H      -1.654197      6.287990      7.995838
  H      -1.927106      5.193495      9.357723
  H       0.008876      4.922620      6.995720
  H       0.420180      4.902788      8.730840
  H       0.931860      1.914281      5.102393
  H       0.617289      3.643091      5.295201
  H       0.611140      1.412614      7.395395
  H       1.597622      2.899199      7.416657
  H      -1.696172      0.861029     10.144124
  H      -0.581086      0.369787      8.862790
  H      -1.263579      3.186104      9.871870
  H       0.349409      2.431372      9.796292
  C      -3.966437      5.365009      7.449735
  C      -5.208871      4.655211      7.046696
  C      -5.832981      4.877358      5.845771
  C      -7.007068      4.245607      5.360859
  N      -7.758578      3.441225      6.214933
  C      -8.863811      2.755561      5.807160
  N      -9.333317      2.760625      4.598542
  C      -8.654527      3.544264      3.663710
  C      -9.133439      3.558044      2.345806
  C      -8.499727      4.315440      1.365352
  C      -7.369155      5.076977      1.695543
  C      -6.874357      5.077519      2.993822
  C      -7.499437      4.318140      4.006460
  C      -1.404909      1.809189      4.101690
  C      -1.384808      0.308700      4.203900
  C      -2.166271     -0.609845      3.604651
  C      -3.278864     -0.412754      2.663212
  N      -4.193984      0.530910      2.898078
  C      -5.229586      0.661628      2.025509
  N      -5.456835     -0.054984      0.948136
  C      -4.547273     -1.039131      0.676906
  C      -4.737883     -1.849698     -0.467666
  C      -3.826329     -2.839065     -0.771363
  C      -2.692944     -3.052163      0.048922
  C      -2.484154     -2.279387      1.172623
  C      -3.409319     -1.262642      1.518369
  C      -3.210041      0.019013      8.097389
  C      -4.360838      0.095482      9.050757
  C      -5.665870     -0.160338      8.810102
  C      -6.281716     -0.585700      7.553854
  N      -5.508219     -1.079087      6.582168
  C      -6.095912     -1.393121      5.403668
  N      -7.372550     -1.306739      5.085567
  C      -8.203601     -0.855258      6.073324
  C      -9.593631     -0.784172      5.809446
  C     -10.465336     -0.354592      6.787533
  C      -9.978351      0.036023      8.056781
  C      -8.625506     -0.005910      8.334647
  C      -7.703480     -0.461817      7.357587
  H      -3.781584      6.212119      6.763244
  H      -4.109959      5.802501      8.457966
  H      -5.590386      3.919263      7.761893
  H      -5.353511      5.578575      5.159649
  H      -9.355557      2.165127      6.583908
  H     -10.014432      2.956140      2.119201
  H      -8.881259      4.316326      0.343681
  H      -6.871381      5.673495      0.929682
  H      -5.992334      5.675001      3.225241
  H      -0.638207      2.128933      3.369719
  H      -2.368118      2.172761      3.727079
  H      -0.589458     -0.079945      4.849291
  H      -1.912984     -1.657802      3.785554
  H      -5.950648      1.450569      2.265625
  H      -5.614909     -1.661517     -1.087818
  H      -3.974624     -3.463753     -1.653561
  H      -1.978717     -3.833865     -0.213066
  H      -1.600721     -2.444217      1.789678
  H      -2.588972     -0.865832      8.343226
  H      -3.574027     -0.139523      7.077806
  H      -4.106502      0.446608     10.056981
  H      -6.351119      0.003530      9.642511
  H      -5.420196     -1.771612      4.629574
  H      -9.940559     -1.082310      4.819642
  H     -11.535958     -0.308206      6.583190
  H     -10.678536      0.374342      8.822146
  H      -8.277310      0.304733      9.319288
  N      -3.872090      2.318681      5.944696
  N      -4.853597      1.951912      5.183434
  H      -7.470851      3.370969      7.197418
  H      -4.569327      1.347299      4.350515
  H      -5.535416      2.701362      4.988344
94
Coordinates from ORCA-job orca E -6255.922067364159
  N      -2.744044      4.533139      7.519556
  Mo     -2.421156      2.694394      6.868630
  N      -2.381026      1.225972      8.175033
  C      -1.306230      1.157813      9.162123
  C      -0.626054      2.513437      9.288801
  N      -0.470198      3.120711      7.941916
  C      -0.340394      4.597035      7.986974
  C      -1.695531      5.219922      8.277588
  C       0.606299      2.480107      7.145008
  C       0.307220      2.639112      5.660609
  N      -1.119239      2.413598      5.411781
  H      -1.657399      6.287544      7.995965
  H      -1.928263      5.194919      9.359986
  H       0.002610      4.920538      6.994540
  H       0.417262      4.903305      8.728917
  H       0.919867      1.910930      5.102478
  H       0.605837      3.640047      5.295100
  H       0.604866      1.411322      7.397071
  H       1.591660      2.897757      7.414134
  H      -1.695160      0.863611     10.153486
  H      -0.583383      0.370004      8.870251
  H      -1.263234      3.188153      9.876353
  H       0.349578      2.433382      9.797854
  C      -3.969492      5.368398      7.454492
  C      -5.214413      4.661629      7.054872
  C      -5.829687      4.869981      5.847163
  C      -7.001953      4.234405      5.362906
  N      -7.773675      3.463011      6.229104
  C      -8.876897      2.772319      5.825049
  N      -9.320999      2.734943      4.607366
  C      -8.616045      3.476896      3.657823
  C      -9.062364      3.437990      2.329059
  C      -8.400652      4.151215      1.333964
  C      -7.274621      4.921052      1.660313
  C      -6.811748      4.973458      2.969369
  C      -7.465848      4.259798      3.996890
  C      -1.420006      1.813321      4.104620
  C      -1.404358      0.311980      4.195444
  C      -2.187504     -0.598850      3.586593
  C      -3.299919     -0.387451      2.647492
  N      -4.215554      0.551140      2.898762
  C      -5.249424      0.700389      2.027119
  N      -5.474529      0.005305      0.935404
  C      -4.564944     -0.974023      0.646933
  C      -4.753236     -1.761474     -0.514072
  C      -3.842257     -2.746023     -0.834515
  C      -2.712363     -2.978235     -0.014599
  C      -2.505703     -2.228467      1.124983
  C      -3.429217     -1.215657      1.486762
  C      -3.216915      0.019989      8.115203
  C      -4.363201      0.101164      9.073519
  C      -5.669704     -0.149469      8.836872
  C      -6.288380     -0.573354      7.581705
  N      -5.516726     -1.072414      6.611694
  C      -6.105882     -1.387504      5.434221
  N      -7.382155     -1.296903      5.115739
  C      -8.211426     -0.839361      6.102134
  C      -9.601266     -0.764286      5.838347
  C     -10.471105     -0.327436      6.814928
  C      -9.982221      0.067162      8.082255
  C      -8.629454      0.020850      8.360088
  C      -7.709532     -0.443214      7.384833
  H      -3.782527      6.212872      6.765383
  H      -4.110111      5.808791      8.461691
  H      -5.600608      3.933001      7.775387
  H      -5.341433      5.557473      5.153255
  H      -9.388113      2.213708      6.612609
  H      -9.940410      2.830511      2.105933
  H      -8.756580      4.110802      0.303892
  H      -6.754426      5.482478      0.882894
  H      -5.931333      5.574717      3.197141
  H      -0.653542      2.134966      3.373248
  H      -2.382512      2.182681      3.733679
  H      -0.609898     -0.084128      4.837396
  H      -1.936284     -1.649372      3.755150
  H      -5.969880      1.485863      2.281136
  H      -5.627992     -1.559776     -1.133185
  H      -3.989225     -3.353385     -1.728962
  H      -1.999554     -3.756918     -0.289145
  H      -1.625885     -2.408328      1.742944
  H      -2.596245     -0.865240      8.360817
  H      -3.586135     -0.140864      7.097796
  H      -4.103981      0.452109     10.078603
  H      -6.352554      0.016039      9.670949
  H      -5.431747     -1.769790      4.660980
  H      -9.949493     -1.064541      4.849653
  H     -11.541659     -0.278257      6.610799
  H     -10.680922      0.411434      8.846342
  H      -8.279574      0.334787      9.343117
  N      -3.881927      2.312245      5.959685
  N      -4.862230      1.931118      5.205317
  H      -7.500659      3.417227      7.218698
  H      -4.577333      1.323533      4.372890
  H      -5.553927      2.671707      5.010943
94
Coordinates from ORCA-job orca E -6255.921776621391
  N      -2.763722      4.521606      7.530834
  Mo     -2.432393      2.686305      6.874920
  N      -2.367059      1.213022      8.177071
  C      -1.282757      1.151750      9.153223
  C      -0.611144      2.512556      9.274426
  N      -0.472894      3.125095      7.927676
  C      -0.355606      4.602143      7.975567
  C      -1.712377      5.212878      8.281048
  C       0.600486      2.496660      7.118583
  C       0.284427      2.657257      5.637930
  N      -1.142220      2.417865      5.405843
  H      -1.685366      6.281707      8.002507
  H      -1.934808      5.182112      9.365471
  H      -0.024350      4.932007      6.981157
  H       0.405980      4.912910      8.711602
  H       0.897223      1.936369      5.070750
  H       0.568226      3.662502      5.272291
  H       0.610756      1.427173      7.367363
  H       1.585046      2.921980      7.378421
  H      -1.659897      0.854899     10.148542
  H      -0.556677      0.369162      8.855082
  H      -1.247527      3.181443      9.869581
  H       0.369888      2.438872      9.774100
  C      -3.997641      5.348846      7.496757
  C      -5.241649      4.647283      7.085889
  C      -5.844530      4.862110      5.873622
  C      -7.016893      4.238249      5.376670
  N      -7.814045      3.487414      6.237074
  C      -8.919760      2.808402      5.821617
  N      -9.337132      2.754968      4.594915
  C      -8.596331      3.463455      3.646662
  C      -9.002481      3.391502      2.306494
  C      -8.301322      4.067160      1.311960
  C      -7.176835      4.833317      1.651429
  C      -6.753300      4.918477      2.972410
  C      -7.446922      4.241707      3.999209
  C      -1.452523      1.814046      4.102848
  C      -1.430415      0.312372      4.192951
  C      -2.206814     -0.602117      3.581360
  C      -3.320708     -0.389324      2.643869
  N      -4.243043      0.537473      2.910346
  C      -5.275109      0.701216      2.039081
  N      -5.494164      0.024471      0.935024
  C      -4.579764     -0.946329      0.631523
  C      -4.762214     -1.714713     -0.543042
  C      -3.846680     -2.690331     -0.877634
  C      -2.718606     -2.933987     -0.058675
  C      -2.517238     -2.203245      1.094091
  C      -3.444309     -1.198246      1.469053
  C      -3.207850      0.010005      8.133691
  C      -4.352734      0.114098      9.091247
  C      -5.661373     -0.123404      8.856175
  C      -6.278906     -0.559064      7.605020
  N      -5.506033     -1.082055      6.648811
  C      -6.092841     -1.417989      5.476263
  N      -7.366330     -1.320101      5.148123
  C      -8.196555     -0.835831      6.120515
  C      -9.584145     -0.752432      5.847097
  C     -10.455193     -0.288194      6.809800
  C      -9.969541      0.127001      8.071903
  C      -8.618949      0.072200      8.358842
  C      -7.697992     -0.420310      7.398264
  H      -3.818874      6.212033      6.829183
  H      -4.132717      5.760966      8.516286
  H      -5.627347      3.905373      7.793652
  H      -5.350370      5.554493      5.188605
  H      -9.456069      2.270918      6.606748
  H      -9.880534      2.787364      2.074561
  H      -8.624946      3.999967      0.272718
  H      -6.624513      5.365185      0.875335
  H      -5.870147      5.512597      3.208211
  H      -0.691793      2.135392      3.365421
  H      -2.417611      2.182831      3.737966
  H      -0.633173     -0.078126      4.834916
  H      -1.949622     -1.651897      3.744698
  H      -5.998478      1.479694      2.306809
  H      -5.635704     -1.506377     -1.161718
  H      -3.990089     -3.283832     -1.781913
  H      -2.004079     -3.707104     -0.344250
  H      -1.640913     -2.391107      1.714414
  H      -2.592243     -0.874834      8.392954
  H      -3.578288     -0.163141      7.118535
  H      -4.089278      0.477337     10.090952
  H      -6.344484      0.060013      9.686160
  H      -5.418201     -1.815760      4.711982
  H      -9.929208     -1.067860      4.862051
  H     -11.524069     -0.232564      6.598508
  H     -10.669240      0.492601      8.825116
  H      -8.271654      0.401984      9.337490
  N      -3.898021      2.292094      5.979369
  N      -4.869646      1.870764      5.238087
  H      -7.586685      3.444060      7.215156
  H      -4.582527      1.247510      4.412246
  H      -5.594032      2.579537      5.046526
94
Coordinates from ORCA-job orca E -6255.922233322835
  N      -2.753095      4.533967      7.529155
  Mo     -2.426301      2.697254      6.873174
  N      -2.377264      1.225470      8.175869
  C      -1.298912      1.157063      9.158943
  C      -0.621208      2.513770      9.286342
  N      -0.471928      3.125357      7.940383
  C      -0.346537      4.602037      7.989006
  C      -1.702732      5.220885      8.285621
  C       0.602801      2.489815      7.137316
  C       0.296777      2.650563      5.654089
  N      -1.129881      2.419341      5.411136
  H      -1.668126      6.289442      8.006892
  H      -1.931955      5.192675      9.368721
  H      -0.007377      4.929355      6.996505
  H       0.412580      4.908576      8.729389
  H       0.909984      1.925626      5.092248
  H       0.589704      3.653414      5.289071
  H       0.605878      1.420547      7.387388
  H       1.588186      2.909812      7.402619
  H      -1.683566      0.859871     10.151106
  H      -0.575097      0.371551      8.863038
  H      -1.257640      3.185637      9.878003
  H       0.356374      2.434345      9.791810
  C      -3.983644      5.365918      7.479981
  C      -5.228390      4.661719      7.071730
  C      -5.831634      4.865206      5.857838
  C      -6.998274      4.225401      5.365642
  N      -7.783869      3.466023      6.230612
  C      -8.878909      2.767945      5.816726
  N      -9.302942      2.713343      4.592661
  C      -8.577901      3.435281      3.642953
  C      -8.992055      3.362928      2.305259
  C      -8.305229      4.049512      1.308382
  C      -7.187356      4.827585      1.642623
  C      -6.756093      4.913086      2.960834
  C      -7.434502      4.224536      3.989895
  C      -1.433796      1.819208      4.104377
  C      -1.418253      0.317323      4.191702
  C      -2.199550     -0.591736      3.577775
  C      -3.311284     -0.372940      2.640071
  N      -4.224878      0.564056      2.902753
  C      -5.260301      0.726727      2.035705
  N      -5.490786      0.041154      0.939241
  C      -4.585007     -0.938800      0.639753
  C      -4.780904     -1.716886     -0.526103
  C      -3.872911     -2.699836     -0.859732
  C      -2.737185     -2.938284     -0.049942
  C      -2.522526     -2.197327      1.093882
  C      -3.445090     -1.189302      1.471354
  C      -3.215341      0.021125      8.116798
  C      -4.360705      0.106357      9.075917
  C      -5.668826     -0.139917      8.842080
  C      -6.292737     -0.564284      7.589288
  N      -5.526931     -1.072144      6.618785
  C      -6.121963     -1.392694      5.445846
  N      -7.399334     -1.300098      5.132452
  C      -8.222923     -0.833900      6.119602
  C      -9.613813     -0.758063      5.861958
  C     -10.477911     -0.312394      6.839411
  C      -9.982269      0.090784      8.101382
  C      -8.628545      0.042769      8.373463
  C      -7.714388     -0.431329      7.397555
  H      -3.799867      6.221122      6.803308
  H      -4.122761      5.790588      8.494015
  H      -5.618891      3.929135      7.785565
  H      -5.339609      5.552426      5.166241
  H      -9.408366      2.226523      6.604047
  H      -9.864367      2.749345      2.076651
  H      -8.635192      3.981934      0.271177
  H      -6.647658      5.368999      0.864327
  H      -5.879692      5.518084      3.193829
  H      -0.668344      2.140560      3.371721
  H      -2.395933      2.190399      3.734602
  H      -0.625158     -0.079693      4.834709
  H      -1.950669     -1.643029      3.743835
  H      -5.978497      1.510358      2.301247
  H      -5.658883     -1.509680     -1.138753
  H      -4.025388     -3.299444     -1.758436
  H      -2.025752     -3.713909     -0.336425
  H      -1.637279     -2.379543      1.703243
  H      -2.597287     -0.866077      8.362230
  H      -3.585567     -0.138111      7.099948
  H      -4.098490      0.458333     10.079817
  H      -6.349206      0.030269      9.677088
  H      -5.451006     -1.774760      4.669139
  H      -9.967252     -1.064241      4.876987
  H     -11.549205     -0.261650      6.639630
  H     -10.676642      0.442249      8.866120
  H      -8.273296      0.362290      9.352604
  N      -3.889530      2.311170      5.970523
  N      -4.869046      1.916654      5.222169
  H      -7.543735      3.443840      7.222695
  H      -4.580933      1.324333      4.377689
  H      -5.578392      2.643586      5.042140
94
Coordinates from ORCA-job orca E -6255.922274980736
  N      -2.756144      4.529831      7.527775
  Mo     -2.426151      2.693275      6.872676
  N      -2.376798      1.222319      8.176359
  C      -1.298791      1.155085      9.159816
  C      -0.622415      2.512449      9.287117
  N      -0.473189      3.123683      7.941115
  C      -0.349630      4.600566      7.989015
  C      -1.706729      5.218080      8.284508
  C       0.602819      2.488854      7.139118
  C       0.298052      2.649240      5.655766
  N      -1.128177      2.416883      5.411833
  H      -1.673060      6.286601      8.005540
  H      -1.936518      5.189921      9.367482
  H      -0.010213      4.927699      6.996549
  H       0.408659      4.908479      8.729684
  H       0.912262      1.924689      5.094530
  H       0.590599      3.652236      5.290866
  H       0.606322      1.419596      7.389255
  H       1.587664      2.909566      7.405339
  H      -1.683622      0.857921     10.151899
  H      -0.574194      0.370076      8.864533
  H      -1.259782      3.183836      9.878308
  H       0.355063      2.434203      9.792940
  C      -3.987235      5.360832      7.478284
  C      -5.231129      4.655793      7.069537
  C      -5.832173      4.856981      5.854159
  C      -6.999577      4.217946      5.362382
  N      -7.785027      3.458931      6.227552
  C      -8.881337      2.762504      5.814218
  N      -9.306159      2.708801      4.590392
  C      -8.581951      3.431592      3.640631
  C      -8.998459      3.362355      2.303523
  C      -8.312869      4.050677      1.306918
  C      -7.193772      4.827182      1.640822
  C      -6.760094      4.909590      2.958469
  C      -7.437462      4.219482      3.987222
  C      -1.431512      1.819392      4.103861
  C      -1.415437      0.317493      4.188893
  C      -2.195800     -0.590926      3.572858
  C      -3.306132     -0.371332      2.633548
  N      -4.219202      0.566965      2.894143
  C      -5.252279      0.730557      2.024345
  N      -5.479911      0.046500      0.926237
  C      -4.575112     -0.935089      0.629617
  C      -4.768884     -1.712984     -0.536726
  C      -3.862298     -2.698473     -0.866821
  C      -2.730183     -2.939734     -0.052770
  C      -2.517608     -2.198734      1.091456
  C      -3.438607     -1.187985      1.465046
  C      -3.214991      0.018005      8.118399
  C      -4.358705      0.104145      9.079551
  C      -5.667539     -0.140234      8.847989
  C      -6.294456     -0.561484      7.595738
  N      -5.531155     -1.067755      6.622564
  C      -6.128437     -1.381990      5.449046
  N      -7.406520     -1.288187      5.138756
  C      -8.227658     -0.823476      6.128665
  C      -9.619049     -0.745480      5.874169
  C     -10.480454     -0.300312      6.854248
  C      -9.981501      0.100827      8.115570
  C      -8.627235      0.050935      8.384520
  C      -7.715927     -0.423685      7.406202
  H      -3.803679      6.216107      6.801688
  H      -4.126880      5.785244      8.492323
  H      -5.622903      3.924324      7.783804
  H      -5.340033      5.544058      5.162490
  H      -9.408643      2.218155      6.601016
  H      -9.871677      2.749991      2.075046
  H      -8.644446      3.985175      0.270097
  H      -6.655129      5.369874      0.862669
  H      -5.882899      5.513459      3.191518
  H      -0.665840      2.142270      3.372080
  H      -2.393716      2.190827      3.734464
  H      -0.622666     -0.080271      4.831852
  H      -1.946117     -1.642370      3.737245
  H      -5.968940      1.516520      2.286445
  H      -5.644278     -1.503915     -1.152453
  H      -4.013184     -3.298079     -1.765808
  H      -2.019914     -3.717538     -0.336227
  H      -1.635249     -2.383288      1.704408
  H      -2.596951     -0.869463      8.362554
  H      -3.586939     -0.140955      7.101971
  H      -4.094261      0.454878     10.083323
  H      -6.346196      0.030151      9.684387
  H      -5.459989     -1.765984      4.671147
  H      -9.975067     -1.049894      4.889568
  H     -11.552186     -0.248353      6.657053
  H     -10.673792      0.452185      8.882269
  H      -8.269288      0.368661      9.363305
  N      -3.887856      2.303114      5.969551
  N      -4.867732      1.907793      5.221884
  H      -7.546033      3.442782      7.217391
  H      -4.578572      1.324276      4.372169
  H      -5.581320      2.632038      5.047553
94
Coordinates from ORCA-job orca E -6255.922321467301
  N      -2.760558      4.524254      7.526828
  Mo     -2.426371      2.687786      6.873924
  N      -2.375378      1.218985      8.180130
  C      -1.296600      1.153396      9.162713
  C      -0.621008      2.511215      9.287508
  N      -0.473309      3.120929      7.940623
  C      -0.352579      4.598386      7.986276
  C      -1.710663      5.214720      8.281532
  C       0.603464      2.486802      7.139467
  C       0.298200      2.645897      5.656258
  N      -1.127717      2.411170      5.413657
  H      -1.678566      6.282944      8.001186
  H      -1.939513      5.187850      9.364752
  H      -0.014188      4.924497      6.993135
  H       0.405612      4.908846      8.725986
  H       0.913123      1.921447      5.095596
  H       0.589417      3.648853      5.290150
  H       0.608157      1.417750      7.390432
  H       1.587825      2.908890      7.405302
  H      -1.680545      0.857627     10.155538
  H      -0.571817      0.368272      8.868198
  H      -1.258466      3.182878      9.878282
  H       0.356947      2.434479      9.792623
  C      -3.994059      5.352184      7.481572
  C      -5.236561      4.646149      7.069497
  C      -5.831945      4.843781      5.850721
  C      -7.000568      4.206667      5.359056
  N      -7.794210      3.460730      6.228007
  C      -8.890908      2.764300      5.815501
  N      -9.309690      2.700578      4.590189
  C      -8.579216      3.413184      3.637480
  C      -8.991109      3.335280      2.299475
  C      -8.299017      4.013081      1.300108
  C      -7.177909      4.787492      1.632062
  C      -6.748534      4.878317      2.950605
  C      -7.432751      4.199135      3.982110
  C      -1.431067      1.816671      4.104387
  C      -1.415704      0.314531      4.184799
  C      -2.194016     -0.590966      3.561929
  C      -3.300320     -0.365375      2.619338
  N      -4.213313      0.572525      2.882296
  C      -5.243776      0.740925      2.010333
  N      -5.468165      0.063149      0.907584
  C      -4.563154     -0.917411      0.608536
  C      -4.753871     -1.689100     -0.562396
  C      -3.847259     -2.673845     -0.894622
  C      -2.717745     -2.920088     -0.078464
  C      -2.507988     -2.184877      1.070005
  C      -3.429607     -1.175685      1.446190
  C      -3.216910      0.016707      8.127548
  C      -4.360126      0.109910      9.088765
  C      -5.670383     -0.129506      8.859195
  C      -6.302176     -0.549045      7.608666
  N      -5.543810     -1.057324      6.632702
  C      -6.145507     -1.367353      5.460397
  N      -7.424501     -1.270584      5.154671
  C      -8.241253     -0.805686      6.148146
  C      -9.633810     -0.727835      5.899966
  C     -10.490870     -0.283676      6.884251
  C      -9.986324      0.116998      8.143496
  C      -8.630923      0.067091      8.406360
  C      -7.723985     -0.407454      7.423950
  H      -3.811999      6.210551      6.808520
  H      -4.134375      5.771985      8.497436
  H      -5.631539      3.915283      7.782442
  H      -5.336866      5.527753      5.158129
  H      -9.423985      2.228785      6.604432
  H      -9.865923      2.724689      2.072357
  H      -8.626676      3.940338      0.262537
  H      -6.634299      5.321927      0.851651
  H      -5.869445      5.479914      3.182434
  H      -0.665034      2.140966      3.373608
  H      -2.392879      2.189422      3.735414
  H      -0.625870     -0.085733      4.829775
  H      -1.946125     -1.643344      3.723156
  H      -5.962234      1.523945      2.275405
  H      -5.627180     -1.476348     -1.179828
  H      -3.995682     -3.268559     -1.797263
  H      -2.007077     -3.696830     -0.363827
  H      -1.627196     -2.372674      1.684294
  H      -2.601436     -0.871594      8.375033
  H      -3.589830     -0.145206      7.111952
  H      -4.093389      0.461676     10.091576
  H      -6.346938      0.045944      9.696255
  H      -5.480525     -1.751715      4.679564
  H      -9.994211     -1.031961      4.916867
  H     -11.563540     -0.232209      6.692045
  H     -10.675297      0.467760      8.913454
  H      -8.268605      0.383767      9.383897
  N      -3.885770      2.289588      5.970952
  N      -4.866514      1.891453      5.225408
  H      -7.565543      3.462319      7.220353
  H      -4.576845      1.324231      4.365420
  H      -5.589785      2.608916      5.064065
94
Coordinates from ORCA-job orca E -6255.922383564776
  N      -2.763664      4.521789      7.526927
  Mo     -2.427850      2.684421      6.878238
  N      -2.375917      1.219528      8.189428
  C      -1.295172      1.156588      9.169972
  C      -0.618353      2.514193      9.289179
  N      -0.473224      3.119522      7.940190
  C      -0.353694      4.597318      7.980759
  C      -1.711389      5.214019      8.277140
  C       0.602474      2.483117      7.139610
  C       0.296150      2.640521      5.656752
  N      -1.130235      2.407041      5.417415
  H      -1.680006      6.281581      7.994187
  H      -1.937909      5.189659      9.360922
  H      -0.017402      4.920352      6.985935
  H       0.405622      4.910982      8.717948
  H       0.909163      1.914475      5.096025
  H       0.588029      3.642664      5.288885
  H       0.605649      1.414419      7.392116
  H       1.587583      2.904279      7.404221
  H      -1.677379      0.864392     10.164502
  H      -0.571303      0.370098      8.876876
  H      -1.254105      3.188059      9.879312
  H       0.360776      2.438532      9.792167
  C      -3.998531      5.347664      7.489319
  C      -5.239663      4.641697      7.073274
  C      -5.824787      4.830564      5.848208
  C      -6.993497      4.193450      5.355831
  N      -7.802432      3.471662      6.231241
  C      -8.897539      2.771902      5.820078
  N      -9.300720      2.683178      4.591102
  C      -8.555006      3.371625      3.632407
  C      -8.949978      3.266121      2.291241
  C      -8.240814      3.917459      1.286113
  C      -7.119349      4.692530      1.615253
  C      -6.706358      4.810598      2.936960
  C      -7.408379      4.158914      3.974223
  C      -1.438214      1.820829      4.105615
  C      -1.429249      0.318265      4.176814
  C      -2.210024     -0.578960      3.545154
  C      -3.311961     -0.339681      2.600793
  N      -4.216888      0.605872      2.865048
  C      -5.240634      0.789458      1.988002
  N      -5.463691      0.122886      0.877982
  C      -4.566780     -0.864688      0.577945
  C      -4.756807     -1.625598     -0.600094
  C      -3.858763     -2.618308     -0.932245
  C      -2.738577     -2.883165     -0.109011
  C      -2.529389     -2.157891      1.045918
  C      -3.442361     -1.141003      1.421843
  C      -3.222180      0.020099      8.147952
  C      -4.366794      0.127128      9.106176
  C      -5.677545     -0.110568      8.877574
  C      -6.309884     -0.541022      7.631055
  N      -5.551969     -1.056879      6.658910
  C      -6.153396     -1.373534      5.488361
  N      -7.432447     -1.278570      5.181939
  C      -8.249327     -0.808222      6.172770
  C      -9.642273     -0.734476      5.925400
  C     -10.498997     -0.283731      6.906969
  C      -9.993773      0.128674      8.162172
  C      -8.638094      0.082983      8.424051
  C      -7.731554     -0.399337      7.445026
  H      -3.817993      6.210171      6.821190
  H      -4.138337      5.760937      8.507872
  H      -5.640405      3.913618      7.785711
  H      -5.322202      5.505511      5.152089
  H      -9.444060      2.257160      6.613821
  H      -9.825092      2.655233      2.066092
  H      -8.554804      3.822520      0.246123
  H      -6.562342      5.205950      0.830171
  H      -5.826006      5.411101      3.167074
  H      -0.671735      2.146102      3.375691
  H      -2.398881      2.199504      3.739846
  H      -0.643663     -0.089588      4.822214
  H      -1.968418     -1.633796      3.699890
  H      -5.953619      1.576911      2.253662
  H      -5.622949     -1.399219     -1.222772
  H      -4.006778     -3.205035     -1.840177
  H      -2.034746     -3.666221     -0.394075
  H      -1.655875     -2.359586      1.666238
  H      -2.610449     -0.867739      8.405874
  H      -3.593897     -0.150894      7.133198
  H      -4.100218      0.487777     10.105928
  H      -6.354400      0.076145      9.711953
  H      -5.487899     -1.759493      4.708545
  H     -10.003127     -1.047083      4.945127
  H     -11.572030     -0.236122      6.715660
  H     -10.682569      0.485005      8.929754
  H      -8.275044      0.408429      9.398476
  N      -3.886378      2.277247      5.978493
  N      -4.870811      1.876137      5.239229
  H      -7.591964      3.504304      7.227991
  H      -4.584889      1.331805      4.364317
  H      -5.607823      2.584219      5.100738
94
Coordinates from ORCA-job orca E -6255.922452047684
  N      -2.766671      4.523691      7.531044
  Mo     -2.430790      2.684374      6.889771
  N      -2.376165      1.226791      8.210029
  C      -1.290733      1.169653      9.185907
  C      -0.610746      2.526749      9.292968
  N      -0.471324      3.123263      7.939432
  C      -0.352720      4.601417      7.969944
  C      -1.708782      5.219316      8.270791
  C       0.600701      2.481177      7.138787
  C       0.290149      2.633973      5.656681
  N      -1.137751      2.404210      5.425957
  H      -1.679036      6.285471      7.982277
  H      -1.929177      5.200316      9.355970
  H      -0.021891      4.918350      6.971385
  H       0.410123      4.920660      8.701065
  H       0.897891      1.903901      5.095400
  H       0.583494      3.634034      5.284165
  H       0.600794      1.413431      7.395308
  H       1.587874      2.900182      7.399164
  H      -1.668781      0.884816     10.184149
  H      -0.568895      0.380367      8.895322
  H      -1.242216      3.205477      9.882152
  H       0.370997      2.452693      9.791085
  C      -4.004024      5.345997      7.509119
  C      -5.242811      4.640914      7.084344
  C      -5.809086      4.816333      5.848618
  C      -6.973272      4.174643      5.350183
  N      -7.809360      3.492313      6.232263
  C      -8.895824      2.780005      5.819725
  N      -9.264404      2.641686      4.584481
  C      -8.489596      3.287835      3.619406
  C      -8.844766      3.124446      2.272984
  C      -8.101780      3.727087      1.261743
  C      -6.986150      4.510834      1.589780
  C      -6.612168      4.686419      2.916859
  C      -7.349364      4.085325      3.960253
  C      -1.457701      1.831245      4.111033
  C      -1.467993      0.328047      4.168028
  C      -2.258922     -0.551128      3.523472
  C      -3.352944     -0.282963      2.577601
  N      -4.237410      0.681096      2.844901
  C      -5.250337      0.896073      1.962059
  N      -5.478321      0.247509      0.842165
  C      -4.602558     -0.758170      0.539516
  C      -4.799647     -1.501980     -0.648147
  C      -3.923806     -2.514190     -0.981286
  C      -2.819155     -2.815814     -0.149676
  C      -2.602978     -2.106619      1.013960
  C      -3.493396     -1.070485      1.390719
  C      -3.228416      0.031125      8.187758
  C      -4.380025      0.161993      9.134460
  C      -5.689806     -0.077421      8.901847
  C      -6.315679     -0.533778      7.661228
  N      -5.552238     -1.064474      6.701617
  C      -6.146632     -1.401005      5.533318
  N      -7.424519     -1.314450      5.219102
  C      -8.247798     -0.832702      6.199112
  C      -9.640120     -0.769824      5.945344
  C     -10.502606     -0.306111      6.915678
  C     -10.004169      0.130880      8.165280
  C      -8.649445      0.096002      8.433075
  C      -7.736953     -0.399687      7.466256
  H      -3.826306      6.217173      6.851543
  H      -4.142964      5.745788      8.533083
  H      -5.653077      3.915656      7.794197
  H      -5.292269      5.476072      5.148258
  H      -9.467525      2.301323      6.618470
  H      -9.715291      2.506843      2.048436
  H      -8.383798      3.585758      0.217896
  H      -6.402263      4.985400      0.799776
  H      -5.734074      5.290390      3.146793
  H      -0.689741      2.153431      3.381238
  H      -2.414663      2.224371      3.751274
  H      -0.691223     -0.096265      4.813438
  H      -2.034604     -1.611084      3.668464
  H      -5.949262      1.694872      2.230702
  H      -5.653602     -1.248478     -1.277184
  H      -4.077483     -3.088114     -1.896438
  H      -2.133074     -3.614261     -0.435318
  H      -1.741624     -2.335743      1.641710
  H      -2.622644     -0.853477      8.469546
  H      -3.592899     -0.159486      7.173585
  H      -4.119483      0.542906     10.128366
  H      -6.371713      0.130111      9.727100
  H      -5.475397     -1.791944      4.760518
  H      -9.995575     -1.101014      4.969206
  H     -11.575205     -0.267632      6.719790
  H     -10.697663      0.497412      8.923797
  H      -8.291499      0.440186      9.402958
  N      -3.889936      2.266027      5.997107
  N      -4.881557      1.861420      5.269626
  H      -7.630348      3.572871      7.235437
  H      -4.605226      1.350295      4.373129
  H      -5.638360      2.554358      5.168590
94
Coordinates from ORCA-job orca E -6255.922050415526
  N      -2.761770      4.523847      7.533778
  Mo     -2.426605      2.684054      6.896328
  N      -2.365645      1.232022      8.222683
  C      -1.275643      1.183537      9.194550
  C      -0.595585      2.542241      9.290287
  N      -0.462220      3.131936      7.932544
  C      -0.345969      4.609999      7.955698
  C      -1.701094      5.225144      8.263458
  C       0.607633      2.487336      7.131279
  C       0.290808      2.633322      5.649877
  N      -1.138209      2.403443      5.428760
  H      -1.676436      6.290183      7.970186
  H      -1.914664      5.209899      9.350095
  H      -0.022054      4.923443      6.953773
  H       0.420500      4.934272      8.680773
  H       0.894682      1.900599      5.087948
  H       0.582333      3.631824      5.271721
  H       0.608932      1.420717      7.392431
  H       1.595452      2.907865      7.386571
  H      -1.649404      0.904928     10.196258
  H      -0.553778      0.393334      8.906537
  H      -1.224558      3.223896      9.878739
  H       0.388550      2.471534      9.784179
  C      -4.004011      5.338375      7.528008
  C      -5.239444      4.633216      7.093161
  C      -5.805558      4.824270      5.859624
  C      -6.967295      4.186219      5.351748
  N      -7.808028      3.500636      6.227259
  C      -8.892813      2.790269      5.807227
  N      -9.256272      2.657920      4.569724
  C      -8.478786      3.310640      3.611185
  C      -8.832570      3.158670      2.263005
  C      -8.089143      3.770481      1.257672
  C      -6.973792      4.551087      1.593478
  C      -6.600667      4.714886      2.922401
  C      -7.339175      4.105651      3.960112
  C      -1.467604      1.825596      4.117756
  C      -1.490292      0.322541      4.181228
  C      -2.289651     -0.552271      3.540826
  C      -3.381638     -0.277090      2.594617
  N      -4.255651      0.697322      2.858386
  C      -5.267426      0.918154      1.975624
  N      -5.503388      0.266259      0.859362
  C      -4.638041     -0.749677      0.559893
  C      -4.843429     -1.496559     -0.624418
  C      -3.978557     -2.519516     -0.953255
  C      -2.877292     -2.829926     -0.120483
  C      -2.653201     -2.118187      1.039964
  C      -3.531789     -1.069955      1.412014
  C      -3.219252      0.037356      8.215197
  C      -4.384751      0.189980      9.140705
  C      -5.690592     -0.056282      8.893915
  C      -6.297029     -0.546214      7.656512
  N      -5.517400     -1.095670      6.720590
  C      -6.093473     -1.465820      5.553654
  N      -7.366466     -1.389555      5.217406
  C      -8.206197     -0.889639      6.173848
  C      -9.594370     -0.836182      5.896403
  C     -10.474100     -0.357998      6.843845
  C      -9.997660      0.101534      8.093912
  C      -8.647323      0.077014      8.384039
  C      -7.716889     -0.429660      7.440173
  H      -3.832130      6.220717      6.883820
  H      -4.143644      5.721943      8.558169
  H      -5.647192      3.896141      7.792671
  H      -5.286904      5.490576      5.166979
  H      -9.468862      2.309972      6.601722
  H      -9.702783      2.542960      2.032260
  H      -8.370270      3.638478      0.212392
  H      -6.388229      5.031472      0.808285
  H      -5.722166      5.316113      3.157578
  H      -0.700276      2.138781      3.383510
  H      -2.422843      2.224126      3.759897
  H      -0.716697     -0.104892      4.828322
  H      -2.075647     -1.613427      3.690583
  H      -5.960693      1.722662      2.243188
  H      -5.694619     -1.236952     -1.254677
  H      -4.138914     -3.095740     -1.865800
  H      -2.200544     -3.637461     -0.402778
  H      -1.794840     -2.354029      1.668970
  H      -2.618613     -0.840439      8.527743
  H      -3.568226     -0.176701      7.200154
  H      -4.139126      0.596235     10.128410
  H      -6.384844      0.171786      9.703179
  H      -5.409841     -1.873387      4.800740
  H      -9.932567     -1.187090      4.921007
  H     -11.543480     -0.326961      6.630010
  H     -10.704761      0.477531      8.834999
  H      -8.307201      0.439196      9.353671
  N      -3.888341      2.269746      6.005523
  N      -4.882799      1.867303      5.281616
  H      -7.648558      3.554609      7.211050
  H      -4.619352      1.345676      4.387825
  H      -5.639462      2.560296      5.186233
94
Coordinates from ORCA-job orca E -6255.922508052164
  N      -2.773598      4.512184      7.525530
  Mo     -2.431735      2.670442      6.892277
  N      -2.369548      1.222182      8.221393
  C      -1.283458      1.177085      9.197881
  C      -0.609819      2.538764      9.295066
  N      -0.472941      3.126205      7.936905
  C      -0.359722      4.604466      7.956944
  C      -1.717480      5.217625      8.257297
  C       0.602304      2.483670      7.141302
  C       0.290155      2.623292      5.658106
  N      -1.137070      2.387559      5.429141
  H      -1.693846      6.281846      7.961043
  H      -1.934224      5.205507      9.343356
  H      -0.032969      4.916204      6.955329
  H       0.403666      4.931543      8.684014
  H       0.899964      1.889981      5.103193
  H       0.581033      3.620611      5.276393
  H       0.608818      1.418005      7.406181
  H       1.586897      2.910385      7.398571
  H      -1.660198      0.897924     10.198320
  H      -0.558452      0.388763      8.912727
  H      -1.244608      3.218532      9.879428
  H       0.372285      2.473243      9.793659
  C      -4.013228      5.330976      7.501083
  C      -5.252648      4.626411      7.077286
  C      -5.822646      4.814272      5.845233
  C      -6.986595      4.177204      5.341464
  N      -7.818799      3.481160      6.216311
  C      -8.907966      2.775965      5.798198
  N      -9.283079      2.658652      4.562651
  C      -8.516539      3.325702      3.604705
  C      -8.886540      3.195829      2.258630
  C      -8.157909      3.827851      1.254931
  C      -7.041013      4.606578      1.590300
  C      -6.651430      4.747123      2.917102
  C      -7.374729      4.116928      3.953046
  C      -1.452148      1.805816      4.116620
  C      -1.468153      0.302728      4.181649
  C      -2.258289     -0.575931      3.535234
  C      -3.346106     -0.305077      2.582595
  N      -4.234457      0.654103      2.852995
  C      -5.247822      0.869369      1.971667
  N      -5.474132      0.223249      0.850257
  C      -4.594321     -0.777571      0.542821
  C      -4.788470     -1.516804     -0.648375
  C      -3.908855     -2.523624     -0.986446
  C      -2.803846     -2.826209     -0.155776
  C      -2.590602     -2.123300      1.011988
  C      -3.483776     -1.090151      1.393139
  C      -3.215271      0.022145      8.206194
  C      -4.367195      0.155727      9.151484
  C      -5.676226     -0.084797      8.917107
  C      -6.297818     -0.546980      7.676945
  N      -5.532304     -1.094927      6.728618
  C      -6.122174     -1.441453      5.560987
  N      -7.396598     -1.345456      5.236195
  C      -8.221974     -0.844621      6.204673
  C      -9.610885     -0.766119      5.937104
  C     -10.476809     -0.284790      6.895727
  C      -9.984868      0.152865      8.147526
  C      -8.633161      0.103282      8.428335
  C      -7.717200     -0.407206      7.472658
  H      -3.836405      6.201508      6.842329
  H      -4.153697      5.732845      8.524096
  H      -5.662413      3.900202      7.786867
  H      -5.307025      5.481184      5.150803
  H      -9.474548      2.283132      6.591906
  H      -9.758167      2.582044      2.028133
  H      -8.452511      3.713937      0.211254
  H      -6.467311      5.102474      0.806056
  H      -5.773151      5.348418      3.152510
  H      -0.680438      2.121158      3.387995
  H      -2.406546      2.199562      3.750439
  H      -0.696030     -0.121913      4.832325
  H      -2.037718     -1.636063      3.682855
  H      -5.947414      1.667579      2.242181
  H      -5.643037     -1.262774     -1.276326
  H      -4.060609     -3.093701     -1.904300
  H      -2.115272     -3.621159     -0.445085
  H      -1.728983     -2.354825      1.638121
  H      -2.605380     -0.857436      8.495076
  H      -3.579131     -0.177949      7.193875
  H      -4.108636      0.543668     10.143149
  H      -6.359873      0.126913      9.739816
  H      -5.450494     -1.853706      4.800479
  H      -9.961174     -1.099734      4.959939
  H     -11.546851     -0.233977      6.689296
  H     -10.680942      0.532093      8.897376
  H      -8.280821      0.450218      9.399146
  N      -3.890517      2.244435      6.001809
  N      -4.876634      1.827001      5.275236
  H      -7.633471      3.546685      7.213796
  H      -4.591717      1.310911      4.382575
  H      -5.632145      2.518816      5.161373
94
Coordinates from ORCA-job orca E -6255.922531281284
  N      -2.777369      4.511956      7.525798
  Mo     -2.436478      2.667731      6.898835
  N      -2.377091      1.225178      8.234302
  C      -1.289714      1.181489      9.209524
  C      -0.613055      2.541767      9.301150
  N      -0.476874      3.123977      7.940878
  C      -0.362376      4.602431      7.954986
  C      -1.719297      5.218686      8.254035
  C       0.596961      2.476723      7.147034
  C       0.285430      2.613564      5.663699
  N      -1.142393      2.381291      5.435860
  H      -1.694323      6.281834      7.954061
  H      -1.935253      5.210837      9.340267
  H      -0.036089      4.909642      6.951871
  H       0.401992      4.931932      8.679997
  H       0.892883      1.877168      5.110261
  H       0.579244      3.609191      5.279674
  H       0.600447      1.411663      7.414498
  H       1.582627      2.901473      7.403545
  H      -1.665839      0.906704     10.211307
  H      -0.566778      0.390674      8.926247
  H      -1.245535      3.224909      9.883994
  H       0.369607      2.475858      9.798525
  C      -4.015090      5.333170      7.498067
  C      -5.254329      4.628138      7.074051
  C      -5.811247      4.796643      5.833363
  C      -6.973372      4.154457      5.330162
  N      -7.823720      3.489093      6.212071
  C      -8.909097      2.776356      5.796794
  N      -9.262721      2.621574      4.559077
  C      -8.475289      3.253256      3.594354
  C      -8.818205      3.077247      2.246366
  C      -8.066360      3.670787      1.236172
  C      -6.953308      4.457107      1.566726
  C      -6.590113      4.642979      2.895492
  C      -7.336923      4.051851      3.937816
  C      -1.460932      1.812895      4.118233
  C      -1.479900      0.309347      4.166394
  C      -2.271964     -0.558923      3.508127
  C      -3.359900     -0.271353      2.560718
  N      -4.239987      0.692195      2.842657
  C      -5.248500      0.930725      1.961461
  N      -5.476156      0.304470      0.828909
  C      -4.605373     -0.700690      0.510292
  C      -4.802736     -1.420281     -0.692226
  C      -3.932583     -2.431632     -1.041671
  C      -2.833636     -2.757373     -0.211618
  C      -2.616900     -2.072633      0.966397
  C      -3.501086     -1.036885      1.359538
  C      -3.226570      0.027691      8.227569
  C      -4.375609      0.168620      9.175722
  C      -5.685765     -0.070801      8.946304
  C      -6.310920     -0.537702      7.709692
  N      -5.547818     -1.088583      6.761245
  C      -6.139989     -1.436094      5.594960
  N      -7.415270     -1.340976      5.273053
  C      -8.238139     -0.835901      6.241582
  C      -9.627971     -0.759510      5.978131
  C     -10.490878     -0.273129      6.936958
  C      -9.994900      0.173200      8.184169
  C      -8.642289      0.125807      8.460787
  C      -7.729778     -0.392443      7.506044
  H      -3.835718      6.200947      6.836363
  H      -4.156402      5.738844      8.519395
  H      -5.672806      3.913118      7.789620
  H      -5.285026      5.447288      5.131466
  H      -9.493220      2.312755      6.595405
  H      -9.687143      2.458300      2.019511
  H      -8.339579      3.520331      0.191309
  H      -6.361882      4.923077      0.777286
  H      -5.713676      5.248220      3.128019
  H      -0.689278      2.134364      3.392171
  H      -2.414842      2.212135      3.756763
  H      -0.708876     -0.125162      4.811830
  H      -2.053785     -1.621687      3.641163
  H      -5.942133      1.730383      2.241733
  H      -5.652573     -1.148602     -1.319257
  H      -4.086715     -2.986749     -1.968275
  H      -2.152281     -3.555334     -0.509652
  H      -1.760068     -2.322009      1.592597
  H      -2.618342     -0.852261      8.518469
  H      -3.593749     -0.175739      7.216895
  H      -4.113383      0.559463     10.165274
  H      -6.367015      0.145374      9.769942
  H      -5.469869     -1.850596      4.833846
  H      -9.981418     -1.098844      5.004071
  H     -11.561669     -0.224046      6.733732
  H     -10.688690      0.556601      8.934054
  H      -8.286643      0.477615      9.428712
  N      -3.895550      2.235040      6.012791
  N      -4.885830      1.814524      5.292485
  H      -7.653787      3.583133      7.217118
  H      -4.603723      1.317100      4.388964
  H      -5.649917      2.499526      5.193936
94
Coordinates from ORCA-job orca E -6255.922587599723
  N      -2.779307      4.504981      7.520297
  Mo     -2.436965      2.659794      6.895675
  N      -2.380579      1.219483      8.233110
  C      -1.295023      1.176087      9.210523
  C      -0.619196      2.536671      9.303050
  N      -0.480417      3.118129      7.942787
  C      -0.366076      4.596538      7.956194
  C      -1.723866      5.212697      8.250988
  C       0.595930      2.471349      7.151727
  C       0.287836      2.606630      5.667473
  N      -1.139190      2.373269      5.435517
  H      -1.698294      6.275559      7.950116
  H      -1.942672      5.205850      9.336659
  H      -0.037383      4.903026      6.953629
  H       0.396510      4.926593      8.682835
  H       0.897224      1.869829      5.116636
  H       0.582464      3.601812      5.282875
  H       0.600279      1.406507      7.420052
  H       1.580363      2.897606      7.410385
  H      -1.673131      0.901640     10.211629
  H      -0.571734      0.385150      8.928681
  H      -1.253332      3.219702      9.884204
  H       0.362420      2.471542      9.802564
  C      -4.014892      5.328611      7.481615
  C      -5.255248      4.623073      7.062047
  C      -5.813994      4.788230      5.821769
  C      -6.980004      4.149323      5.323701
  N      -7.829765      3.488684      6.209517
  C      -8.922389      2.783862      5.799839
  N      -9.283957      2.632412      4.564039
  C      -8.497794      3.259851      3.595576
  C      -8.850663      3.089405      2.249427
  C      -8.102497      3.681736      1.235824
  C      -6.982945      4.461129      1.560910
  C      -6.609687      4.640952      2.887685
  C      -7.352560      4.050891      3.933455
  C      -1.452014      1.805332      4.116327
  C      -1.460709      0.301665      4.160554
  C      -2.246485     -0.569797      3.498904
  C      -3.338170     -0.286299      2.554527
  N      -4.230528      0.662629      2.847499
  C      -5.242563      0.897841      1.969621
  N      -5.463498      0.280424      0.830868
  C      -4.580386     -0.710121      0.500960
  C      -4.769781     -1.419232     -0.709103
  C      -3.887236     -2.415504     -1.070309
  C      -2.783613     -2.736327     -0.244593
  C      -2.574418     -2.061831      0.940676
  C      -3.471013     -1.041334      1.345710
  C      -3.230938      0.022560      8.226670
  C      -4.373721      0.161414      9.182819
  C      -5.685837     -0.073463      8.960084
  C      -6.318986     -0.532814      7.724734
  N      -5.563506     -1.088536      6.773101
  C      -6.163147     -1.431959      5.609253
  N      -7.438985     -1.327744      5.292621
  C      -8.254261     -0.816921      6.264542
  C      -9.644727     -0.731759      6.007153
  C     -10.500438     -0.240541      6.970039
  C      -9.996119      0.202582      8.215050
  C      -8.642570      0.146577      8.485719
  C      -7.737625     -0.377487      7.527017
  H      -3.832314      6.189927      6.812363
  H      -4.157785      5.744161      8.498753
  H      -5.675345      3.914530      7.783108
  H      -5.287002      5.434794      5.116720
  H      -9.505523      2.324415      6.601448
  H      -9.724739      2.476220      2.026680
  H      -8.383909      3.535986      0.192469
  H      -6.394588      4.926085      0.768598
  H      -5.728851      5.241306      3.116122
  H      -0.681387      2.133606      3.392229
  H      -2.408124      2.198867      3.754388
  H      -0.685656     -0.130004      4.803048
  H      -2.018541     -1.631344      3.625325
  H      -5.945777      1.685927      2.258619
  H      -5.623670     -1.151306     -1.332246
  H      -4.035241     -2.962474     -2.002738
  H      -2.092495     -3.522389     -0.551635
  H      -1.713900     -2.308101      1.563012
  H      -2.621587     -0.859069      8.510132
  H      -3.604854     -0.176634      7.217796
  H      -4.104768      0.546878     10.172649
  H      -6.361679      0.140078      9.788893
  H      -5.499204     -1.851636      4.845772
  H     -10.004650     -1.068460      5.034560
  H     -11.571787     -0.184722      6.771544
  H     -10.684158      0.590118      8.968102
  H      -8.280476      0.495897      9.452171
  N      -3.895062      2.225592      6.008659
  N      -4.883364      1.802400      5.286791
  H      -7.658322      3.573881      7.208298
  H      -4.599514      1.294393      4.389925
  H      -5.644108      2.489610      5.177016
94
Coordinates from ORCA-job orca E -6255.922599297014
  N      -2.780958      4.502390      7.516788
  Mo     -2.438847      2.654965      6.898582
  N      -2.381464      1.220513      8.242348
  C      -1.295555      1.181099      9.219578
  C      -0.619626      2.541853      9.305600
  N      -0.481515      3.117081      7.942604
  C      -0.367105      4.595610      7.949582
  C      -1.724561      5.212998      8.243295
  C       0.594329      2.467027      7.153832
  C       0.285728      2.596421      5.668982
  N      -1.141698      2.364033      5.438707
  H      -1.699389      6.274573      7.937881
  H      -1.942010      5.210756      9.329278
  H      -0.039640      4.897943      6.945335
  H       0.396363      4.928605      8.673942
  H       0.893785      1.856094      5.121325
  H       0.581697      3.589339      5.279502
  H       0.598695      1.403304      7.426490
  H       1.578889      2.894195      7.410387
  H      -1.673352      0.911167     10.222063
  H      -0.572685      0.388714      8.940815
  H      -1.253448      3.227648      9.883846
  H       0.362227      2.478974      9.804968
  C      -4.015999      5.327000      7.474444
  C      -5.257477      4.622053      7.056320
  C      -5.813604      4.784095      5.814485
  C      -6.978831      4.145710      5.314844
  N      -7.829624      3.484631      6.199272
  C      -8.922359      2.780956      5.788238
  N      -9.282122      2.629442      4.551859
  C      -8.494549      3.256850      3.584456
  C      -8.846082      3.087136      2.237846
  C      -8.097544      3.680747      1.225296
  C      -6.978942      4.460730      1.551975
  C      -6.606635      4.639283      2.879230
  C      -7.349877      4.047862      3.924054
  C      -1.455655      1.796376      4.119805
  C      -1.467892      0.292703      4.162765
  C      -2.254187     -0.575275      3.497392
  C      -3.342524     -0.285032      2.551042
  N      -4.237431      0.659319      2.850574
  C      -5.248732      0.899834      1.973346
  N      -5.467118      0.290468      0.829813
  C      -4.581497     -0.695535      0.492971
  C      -4.768127     -1.395664     -0.722783
  C      -3.882698     -2.386634     -1.091212
  C      -2.778927     -2.711185     -0.267235
  C      -2.572594     -2.046046      0.923778
  C      -3.472102     -1.030875      1.336145
  C      -3.231552      0.023450      8.241855
  C      -4.373736      0.166494      9.197898
  C      -5.685773     -0.069014      8.975781
  C      -6.317711     -0.535057      7.742226
  N      -5.562305     -1.102503      6.797371
  C      -6.161340     -1.456291      5.636304
  N      -7.436367     -1.351303      5.316646
  C      -8.251555     -0.828413      6.282181
  C      -9.641221     -0.740825      6.021420
  C     -10.496923     -0.237310      6.977912
  C      -9.993336      0.215540      8.219699
  C      -8.640528      0.157039      8.493512
  C      -7.735652     -0.378632      7.541229
  H      -3.831978      6.185814      6.802320
  H      -4.159252      5.746506      8.489883
  H      -5.681148      3.918808      7.780683
  H      -5.283345      5.427238      5.108794
  H      -9.506008      2.320635      6.588960
  H      -9.719591      2.473586      2.013921
  H      -8.377841      3.535457      0.181601
  H      -6.389983      4.926370      0.760542
  H      -5.726140      5.239759      3.108500
  H      -0.684217      2.122811      3.395720
  H      -2.410824      2.192344      3.757919
  H      -0.695635     -0.141742      4.806731
  H      -2.030017     -1.637886      3.621714
  H      -5.953163      1.685160      2.267066
  H      -5.622121     -1.124829     -1.344514
  H      -4.028557     -2.926498     -2.028100
  H      -2.085420     -3.492816     -0.580132
  H      -1.711664     -2.295212      1.544310
  H      -2.621720     -0.856704      8.528937
  H      -3.606370     -0.180436      7.234487
  H      -4.104700      0.556895     10.185757
  H      -6.362060      0.148903      9.803085
  H      -5.497304     -1.884627      4.877772
  H     -10.000541     -1.085441      5.051383
  H     -11.567703     -0.179672      6.776926
  H     -10.681348      0.612490      8.967854
  H      -8.279007      0.514524      9.457168
  N      -3.897262      2.215180      6.014686
  N      -4.884158      1.782873      5.296296
  H      -7.654119      3.573776      7.199122
  H      -4.596894      1.280084      4.396686
  H      -5.648831      2.465706      5.187459
94
Coordinates from ORCA-job orca E -6255.922611548917
  N      -2.782319      4.500342      7.516462
  Mo     -2.440160      2.652704      6.899287
  N      -2.382675      1.219712      8.244647
  C      -1.297028      1.180915      9.222252
  C      -0.621182      2.541535      9.307254
  N      -0.483212      3.115648      7.943803
  C      -0.368752      4.594298      7.949898
  C      -1.726451      5.211769      8.243113
  C       0.592282      2.464650      7.155264
  C       0.284409      2.593139      5.670038
  N      -1.143333      2.363002      5.439305
  H      -1.701436      6.273127      7.937019
  H      -1.944382      5.210130      9.328983
  H      -0.041287      4.896117      6.945503
  H       0.394769      4.927607      8.674072
  H       0.891315      1.851183      5.123283
  H       0.582083      3.585208      5.279625
  H       0.595951      1.401078      7.428543
  H       1.577102      2.891287      7.411662
  H      -1.675217      0.911639     10.224761
  H      -0.574263      0.388261      8.944054
  H      -1.254949      3.227991      9.884757
  H       0.360597      2.478955      9.806832
  C      -4.016993      5.325762      7.468957
  C      -5.258557      4.619660      7.051719
  C      -5.813367      4.777411      5.808750
  C      -6.977006      4.137916      5.307458
  N      -7.828748      3.474459      6.189533
  C      -8.921612      2.772771      5.775967
  N      -9.279999      2.623247      4.538887
  C      -8.489780      3.250185      3.573560
  C      -8.838016      3.079972      2.226071
  C      -8.087175      3.673181      1.215073
  C      -6.969848      4.453848      1.544325
  C      -6.600691      4.632737      2.872424
  C      -7.345745      4.041044      3.915878
  C      -1.457931      1.798000      4.119606
  C      -1.469127      0.294400      4.160189
  C      -2.255823     -0.572171      3.493882
  C      -3.343500     -0.278933      2.547805
  N      -4.238679      0.664255      2.849763
  C      -5.248683      0.908934      1.971884
  N      -5.466448      0.302380      0.826693
  C      -4.581188     -0.683439      0.488114
  C      -4.767928     -1.381350     -0.728872
  C      -3.882013     -2.371220     -1.099491
  C      -2.777559     -2.696325     -0.276664
  C      -2.571453     -2.033377      0.915665
  C      -3.471850     -1.020335      1.330395
  C      -3.232829      0.022661      8.244885
  C      -4.372246      0.165391      9.204405
  C      -5.684847     -0.070103      8.985787
  C      -6.319136     -0.537376      7.753724
  N      -5.566085     -1.109002      6.809380
  C      -6.168222     -1.466934      5.651033
  N      -7.444076     -1.362750      5.334293
  C      -8.256205     -0.832926      6.298589
  C      -9.646125     -0.742871      6.040001
  C     -10.498427     -0.231064      6.995135
  C      -9.991135      0.227645      8.233292
  C      -8.638028      0.166332      8.505024
  C      -7.736760     -0.377833      7.554158
  H      -3.832005      6.182013      6.793777
  H      -4.161620      5.749489      8.482403
  H      -5.684334      3.921128      7.779352
  H      -5.280761      5.417831      5.102424
  H      -9.506686      2.311748      6.575170
  H      -9.710839      2.466078      2.000432
  H      -8.364683      3.527199      0.170744
  H      -6.379015      4.919498      0.754312
  H      -5.720681      5.233461      3.102889
  H      -0.686951      2.126140      3.395671
  H      -2.413537      2.194176      3.759116
  H      -0.697214     -0.140819      4.804042
  H      -2.033430     -1.635361      3.617337
  H      -5.951964      1.694926      2.266423
  H      -5.622226     -1.109588     -1.349779
  H      -4.027803     -2.909250     -2.037435
  H      -2.083381     -3.476585     -0.591500
  H      -1.709978     -2.282947      1.535409
  H      -2.622471     -0.858075      8.528978
  H      -3.610318     -0.179586      7.238222
  H      -4.100424      0.555697     10.191498
  H      -6.359287      0.147489      9.814691
  H      -5.506671     -1.900939      4.893484
  H     -10.008336     -1.091992      5.072648
  H     -11.569380     -0.171141      6.795693
  H     -10.676452      0.631014      8.980480
  H      -8.273521      0.528152      9.465921
  N      -3.899134      2.212426      6.016480
  N      -4.885537      1.775697      5.299259
  H      -7.653362      3.558645      7.189564
  H      -4.596337      1.276772      4.397375
  H      -5.649866      2.458709      5.189246
94
Coordinates from ORCA-job orca E -6255.922620298352
  N      -2.785841      4.492360      7.512717
  Mo     -2.441438      2.644750      6.897180
  N      -2.385049      1.213350      8.244188
  C      -1.300434      1.174578      9.222982
  C      -0.625148      2.535418      9.308241
  N      -0.486501      3.109425      7.944816
  C      -0.373174      4.588274      7.950597
  C      -1.731943      5.205060      8.241086
  C       0.590266      2.459137      7.157482
  C       0.284712      2.587652      5.671791
  N      -1.142709      2.358021      5.438549
  H      -1.707158      6.266236      7.934457
  H      -1.951976      5.203784      9.326505
  H      -0.044350      4.889941      6.946602
  H       0.389063      4.922257      8.675802
  H       0.892136      1.845122      5.126334
  H       0.583429      3.579420      5.281414
  H       0.594113      1.395512      7.430572
  H       1.574564      2.886167      7.415235
  H      -1.679779      0.905485     10.225060
  H      -0.577495      0.381801      8.945647
  H      -1.259684      3.221789      9.884997
  H       0.356236      2.473447      9.808667
  C      -4.020240      5.317933      7.458043
  C      -5.261600      4.610114      7.042550
  C      -5.814417      4.760882      5.797878
  C      -6.978664      4.121684      5.298587
  N      -7.833151      3.464150      6.182548
  C      -8.928896      2.765927      5.771136
  N      -9.287732      2.613379      4.534594
  C      -8.493509      3.232042      3.567335
  C      -8.840866      3.056404      2.220264
  C      -8.086722      3.641553      1.207093
  C      -6.967015      4.419883      1.533788
  C      -6.598719      4.604064      2.861404
  C      -7.346684      4.020063      3.907079
  C      -1.454596      1.796337      4.116891
  C      -1.461214      0.292597      4.152461
  C      -2.244408     -0.572774      3.480736
  C      -3.329941     -0.275624      2.533254
  N      -4.230230      0.660755      2.840956
  C      -5.237464      0.910357      1.961077
  N      -5.448142      0.313655      0.809350
  C      -4.557794     -0.665604      0.465109
  C      -4.737209     -1.353451     -0.758683
  C      -3.845523     -2.336050     -1.135003
  C      -2.742291     -2.663331     -0.311378
  C      -2.543394     -2.010090      0.887560
  C      -3.450162     -1.005416      1.308218
  C      -3.239343      0.019049      8.247211
  C      -4.372288      0.165036      9.214205
  C      -5.687485     -0.063924      9.004103
  C      -6.332414     -0.526628      7.775659
  N      -5.588995     -1.102598      6.826419
  C      -6.201655     -1.458630      5.672854
  N      -7.479747     -1.350894      5.366534
  C      -8.281934     -0.814830      6.335623
  C      -9.673698     -0.720471      6.088444
  C     -10.515786     -0.201195      7.048664
  C      -9.996056      0.261682      8.280116
  C      -8.641016      0.195316      8.540934
  C      -7.750330     -0.358135      7.585409
  H      -3.833827      6.170447      6.778538
  H      -4.166763      5.747297      8.468790
  H      -5.690667      3.918491      7.774685
  H      -5.278736      5.395506      5.088619
  H      -9.517227      2.311954      6.571817
  H      -9.715828      2.444719      1.996913
  H      -8.363491      3.491188      0.163194
  H      -6.373691      4.879728      0.742244
  H      -5.716783      5.202930      3.089326
  H      -0.684159      2.129450      3.394549
  H      -2.411160      2.190701      3.757187
  H      -0.689695     -0.142966      4.796497
  H      -2.020723     -1.636220      3.599558
  H      -5.944643      1.691181      2.259784
  H      -5.590552     -1.079852     -1.380105
  H      -3.985664     -2.866280     -2.078230
  H      -2.043306     -3.437365     -0.630910
  H      -1.682806     -2.261088      1.508012
  H      -2.630560     -0.864521      8.525867
  H      -3.623500     -0.179844      7.242409
  H      -4.092262      0.551959     10.200323
  H      -6.355303      0.154581      9.838096
  H      -5.548033     -1.897050      4.911023
  H     -10.045522     -1.072036      5.125631
  H     -11.588140     -0.137736      6.857998
  H     -10.673227      0.671865      9.030997
  H      -8.266735      0.559886      9.497022
  N      -3.899473      2.201841      6.014244
  N      -4.884765      1.760243      5.297263
  H      -7.659294      3.547369      7.181155
  H      -4.593692      1.266197      4.393184
  H      -5.650461      2.441705      5.186393
94
Coordinates from ORCA-job orca E -6255.922623549963
  N      -2.784442      4.492975      7.512180
  Mo     -2.440807      2.645712      6.895810
  N      -2.385226      1.213147      8.241768
  C      -1.300921      1.173158      9.220791
  C      -0.625042      2.533728      9.307289
  N      -0.485958      3.108833      7.944407
  C      -0.372069      4.587601      7.951396
  C      -1.730696      5.204749      8.241589
  C       0.590695      2.458867      7.156647
  C       0.285454      2.589089      5.671073
  N      -1.141977      2.359898      5.437224
  H      -1.705292      6.266123      7.935700
  H      -1.951357      5.202730      9.326871
  H      -0.042569      4.889891      6.947819
  H       0.389900      4.920684      8.677287
  H       0.892928      1.847116      5.124945
  H       0.584311      3.581263      5.281911
  H       0.594058      1.394949      7.428628
  H       1.575167      2.885221      7.414933
  H      -1.680591      0.903458     10.222564
  H      -0.578177      0.380305      8.943132
  H      -1.259413      3.219835      9.884549
  H       0.356265      2.471019      9.807761
  C      -4.018640      5.318635      7.457791
  C      -5.259930      4.610962      7.042528
  C      -5.813514      4.762346      5.798212
  C      -6.977591      4.122792      5.299154
  N      -7.829450      3.461466      6.182738
  C      -8.923986      2.761395      5.771149
  N      -9.284074      2.610795      4.534718
  C      -8.492605      3.233674      3.567825
  C      -8.841285      3.060315      2.220808
  C      -8.089452      3.649045      1.207994
  C      -6.970658      4.428564      1.535056
  C      -6.601224      4.610714      2.862638
  C      -7.346968      4.023244      3.907870
  C      -1.453784      1.797346      4.115851
  C      -1.460124      0.293510      4.152775
  C      -2.243405     -0.572847      3.482363
  C      -3.329428     -0.277036      2.534797
  N      -4.230614      0.658607      2.842016
  C      -5.238539      0.906061      1.962288
  N      -5.448802      0.308459      0.810996
  C      -4.557088     -0.669602      0.466896
  C      -4.735553     -1.358096     -0.756665
  C      -3.842570     -2.339686     -1.132528
  C      -2.738978     -2.665388     -0.308724
  C      -2.540932     -2.011456      0.889971
  C      -3.448969     -1.007642      1.310118
  C      -3.240986      0.019826      8.244610
  C      -4.373847      0.166916      9.211525
  C      -5.689174     -0.061475      9.001810
  C      -6.334624     -0.525184      7.774089
  N      -5.591235     -1.100545      6.824525
  C      -6.204319     -1.457859      5.671600
  N      -7.482961     -1.352904      5.366668
  C      -8.285117     -0.817452      6.336142
  C      -9.677362     -0.725976      6.090443
  C     -10.519211     -0.206272      7.050676
  C      -9.998797      0.259987      8.280560
  C      -8.643388      0.195996      8.540077
  C      -7.752899     -0.358107      7.584699
  H      -3.832184      6.171154      6.778336
  H      -4.164867      5.747729      8.468701
  H      -5.688685      3.918943      7.774465
  H      -5.278706      5.397891      5.089068
  H      -9.509520      2.303186      6.571495
  H      -9.715428      2.447512      1.997291
  H      -8.367224      3.500499      0.164094
  H      -6.379059      4.891270      0.743875
  H      -5.720166      5.210820      3.090773
  H      -0.683710      2.130266      3.393078
  H      -2.410543      2.191272      3.756177
  H      -0.688137     -0.141090      4.796893
  H      -2.019398     -1.636104      3.602131
  H      -5.947085      1.685613      2.261130
  H      -5.589201     -1.085899     -1.378285
  H      -3.982064     -2.870496     -2.075530
  H      -2.039103     -3.438732     -0.627973
  H      -1.680205     -2.260994      1.510802
  H      -2.633215     -0.864453      8.523229
  H      -3.625291     -0.178543      7.239723
  H      -4.093506      0.554075     10.197480
  H      -6.356781      0.157854      9.835762
  H      -5.550566     -1.894653      4.908919
  H     -10.049672     -1.079750      5.128627
  H     -11.591896     -0.144972      6.861159
  H     -10.675723      0.670988      9.031210
  H      -8.268533      0.563166      9.494969
  N      -3.898930      2.204497      6.012227
  N      -4.884090      1.763602      5.294515
  H      -7.656046      3.543367      7.181386
  H      -4.593315      1.269545      4.390530
  H      -5.649487      2.445441      5.183424
94
Coordinates from ORCA-job orca E -6255.922626009693
  N      -2.783909      4.490778      7.509235
  Mo     -2.440330      2.643535      6.893964
  N      -2.385555      1.211216      8.240476
  C      -1.301418      1.170795      9.219548
  C      -0.624962      2.531197      9.305990
  N      -0.485583      3.106198      7.943135
  C      -0.371699      4.584980      7.949942
  C      -1.730374      5.202436      8.239021
  C       0.591281      2.456296      7.155768
  C       0.286518      2.587440      5.670275
  N      -1.140818      2.358071      5.435907
  H      -1.704543      6.263740      7.932910
  H      -1.951730      5.200600      9.324164
  H      -0.041429      4.887032      6.946561
  H       0.389741      4.918127      8.676347
  H       0.894352      1.845949      5.123910
  H       0.585235      3.579922      5.281864
  H       0.594276      1.392245      7.427253
  H       1.575788      2.882321      7.414550
  H      -1.681240      0.901481     10.221352
  H      -0.578881      0.377600      8.942291
  H      -1.259198      3.217456      9.883240
  H       0.356360      2.468335      9.806397
  C      -4.018441      5.315788      7.455623
  C      -5.259463      4.607950      7.040601
  C      -5.813258      4.759133      5.796266
  C      -6.977608      4.119258      5.298305
  N      -7.827614      3.456828      6.182793
  C      -8.921175      2.754439      5.772263
  N      -9.282828      2.604263      4.536226
  C      -8.494322      3.230057      3.568619
  C      -8.845622      3.058515      2.222075
  C      -8.096574      3.649818      1.208673
  C      -6.977914      4.429981      1.534712
  C      -6.606024      4.610520      2.861844
  C      -7.349032      4.020561      3.907515
  C      -1.451864      1.794789      4.114619
  C      -1.459259      0.290841      4.152379
  C      -2.241728     -0.575182      3.480609
  C      -3.325324     -0.278145      2.530330
  N      -4.227574      0.656822      2.836377
  C      -5.233442      0.904407      1.954314
  N      -5.439910      0.308866      0.801327
  C      -4.546160     -0.667474      0.457691
  C      -4.719642     -1.353088     -0.768196
  C      -3.824537     -2.333069     -1.143116
  C      -2.723688     -2.660130     -0.316141
  C      -2.530371     -2.008939      0.884783
  C      -3.440642     -1.006601      1.303928
  C      -3.244675      0.020310      8.246214
  C      -4.376655      0.172335      9.213325
  C      -5.692711     -0.053332      9.005331
  C      -6.340950     -0.518422      7.779706
  N      -5.599660     -1.094241      6.828864
  C      -6.215196     -1.452603      5.677626
  N      -7.494871     -1.350039      5.376289
  C      -8.295075     -0.814611      6.347426
  C      -9.688181     -0.725487      6.105617
  C     -10.527797     -0.203916      7.066837
  C     -10.004269      0.266471      8.293821
  C      -8.648105      0.204107      8.549767
  C      -7.759801     -0.351934      7.593450
  H      -3.832266      6.168499      6.776357
  H      -4.164362      5.744305      8.466843
  H      -5.688486      3.916077      7.772479
  H      -5.279191      5.394827      5.086682
  H      -9.504569      2.294247      6.573148
  H      -9.719595      2.445136      1.999458
  H      -8.376394      3.502798      0.165100
  H      -6.388448      4.894774      0.743156
  H      -5.725401      5.211575      3.089206
  H      -0.681413      2.127131      3.392071
  H      -2.408242      2.189031      3.754181
  H      -0.688863     -0.143774      4.798379
  H      -2.019029     -1.638646      3.600860
  H      -5.943640      1.682604      2.252648
  H      -5.571188     -1.080165     -1.392376
  H      -3.960264     -2.861706     -2.087895
  H      -2.022231     -3.432276     -0.634815
  H      -1.671831     -2.259011      1.508407
  H      -2.639198     -0.865033      8.526492
  H      -3.630069     -0.179094      7.241926
  H      -4.094670      0.560899     10.198287
  H      -6.358946      0.169581      9.839450
  H      -5.562719     -1.887595      4.912779
  H     -10.062825     -1.081998      5.145722
  H     -11.601109     -0.144381      6.880354
  H     -10.679381      0.679565      9.044949
  H      -8.270755      0.574639      9.502411
  N      -3.897895      2.201753      6.009864
  N      -4.882337      1.759558      5.291917
  H      -7.653169      3.539368      7.181615
  H      -4.591605      1.268105      4.386750
  H      -5.650008      2.439092      5.182824
94
Coordinates from ORCA-job orca E -6255.922627201829
  N      -2.784317      4.487563      7.506079
  Mo     -2.440098      2.640384      6.891883
  N      -2.386924      1.208768      8.239364
  C      -1.303323      1.167974      9.218957
  C      -0.626451      2.528208      9.305702
  N      -0.486238      3.103080      7.942926
  C      -0.372576      4.581893      7.949645
  C      -1.731619      5.199278      8.237004
  C       0.591321      2.453281      7.156430
  C       0.288026      2.585283      5.670758
  N      -1.139099      2.356029      5.434938
  H      -1.705443      6.260561      7.930861
  H      -1.954301      5.197415      9.321880
  H      -0.041087      4.883844      6.946650
  H       0.387901      4.915214      8.676968
  H       0.896411      1.844181      5.124483
  H       0.587038      3.578034      5.283277
  H       0.593753      1.389101      7.427423
  H       1.575695      2.878943      7.416355
  H      -1.683737      0.898943     10.220602
  H      -0.580870      0.374499      8.942290
  H      -1.260864      3.214582      9.882640
  H       0.354658      2.465222      9.806512
  C      -4.019086      5.312249      7.451683
  C      -5.259795      4.604141      7.036575
  C      -5.812991      4.754290      5.791798
  C      -6.976512      4.112892      5.293832
  N      -7.824748      3.448006      6.178200
  C      -8.915724      2.741646      5.767432
  N      -9.276971      2.590899      4.531345
  C      -8.491313      3.220799      3.564017
  C      -8.843081      3.050025      2.217502
  C      -8.096643      3.645107      1.204374
  C      -6.980198      4.428337      1.530681
  C      -6.607918      4.608244      2.857800
  C      -7.348343      4.014529      3.903129
  C      -1.448976      1.793840      4.112891
  C      -1.456694      0.289821      4.149296
  C      -2.238386     -0.575134      3.475306
  C      -3.320348     -0.276064      2.523561
  N      -4.224286      0.656905      2.830641
  C      -5.228764      0.905689      1.947272
  N      -5.432072      0.313542      0.791994
  C      -4.536148     -0.660328      0.446991
  C      -4.705701     -1.341997     -0.781636
  C      -3.808377     -2.319566     -1.157568
  C      -2.709211     -2.648177     -0.328942
  C      -2.519714     -2.000820      0.874647
  C      -3.432210     -1.000880      1.294719
  C      -3.249557      0.020446      8.248131
  C      -4.379144      0.177276      9.217243
  C      -5.696255     -0.045516      9.012931
  C      -6.349004     -0.512227      7.790400
  N      -5.611572     -1.090877      6.838329
  C      -6.231581     -1.452305      5.690459
  N      -7.512649     -1.351742      5.394450
  C      -8.308935     -0.813101      6.367050
  C      -9.703059     -0.724947      6.130721
  C     -10.538443     -0.197810      7.092649
  C     -10.009586      0.278908      8.314903
  C      -8.652482      0.216490      8.565839
  C      -7.768436     -0.345097      7.608805
  H      -3.832689      6.164594      6.772024
  H      -4.165382      5.741178      8.462673
  H      -5.689946      3.913476      7.768890
  H      -5.278964      5.389657      5.081928
  H      -9.496977      2.278316      6.568124
  H      -9.715290      2.434187      1.994745
  H      -8.376797      3.498732      0.160799
  H      -6.392750      4.896134      0.739392
  H      -5.729217      5.212025      3.085366
  H      -0.678106      2.127020      3.391218
  H      -2.405108      2.188433      3.752103
  H      -0.687389     -0.145542      4.796087
  H      -2.016497     -1.638898      3.594405
  H      -5.940810      1.681774      2.246758
  H      -5.556005     -1.068156     -1.407103
  H      -3.941077     -2.845160     -2.104475
  H      -2.006094     -3.418437     -0.648518
  H      -1.662589     -2.251688      1.499895
  H      -2.646280     -0.866394      8.528476
  H      -3.637512     -0.178974      7.244821
  H      -4.094082      0.567305     10.200755
  H      -6.359852      0.180999      9.848186
  H      -5.581856     -1.887624      4.923432
  H     -10.081765     -1.085883      5.174083
  H     -11.612482     -0.138651      6.910296
  H     -10.681310      0.696942      9.066323
  H      -8.270902      0.591993      9.514860
  N      -3.896602      2.197442      6.006786
  N      -4.880067      1.753837      5.288299
  H      -7.650866      3.531012      7.176296
  H      -4.588636      1.265280      4.381932
  H      -5.649227      2.431787      5.180088
94
Coordinates from ORCA-job orca E -6255.922628437334
  N      -2.784657      4.486684      7.505055
  Mo     -2.440389      2.639393      6.891459
  N      -2.387940      1.208397      8.239664
  C      -1.304332      1.167481      9.219247
  C      -0.627092      2.527471      9.305747
  N      -0.486606      3.101950      7.942843
  C      -0.372928      4.580828      7.949279
  C      -1.732042      5.198365      8.236199
  C       0.591056      2.451905      7.156712
  C       0.288144      2.583815      5.670940
  N      -1.138939      2.354645      5.434854
  H      -1.705688      6.259622      7.929977
  H      -1.955010      5.196632      9.321019
  H      -0.041133      4.882596      6.946333
  H       0.387346      4.914295      8.676753
  H       0.896578      1.842666      5.124784
  H       0.587328      3.576547      5.283504
  H       0.593190      1.387754      7.427823
  H       1.575421      2.877415      7.416888
  H      -1.684815      0.898770     10.220959
  H      -0.582116      0.373748      8.942724
  H      -1.261387      3.214154      9.882443
  H       0.353947      2.464314      9.806678
  C      -4.019526      5.311399      7.450435
  C      -5.260199      4.603091      7.035197
  C      -5.813053      4.752597      5.790204
  C      -6.976289      4.110727      5.292054
  N      -7.824896      3.446051      6.176311
  C      -8.914966      2.738476      5.765217
  N      -9.275235      2.586686      4.528982
  C      -8.489763      3.217049      3.561856
  C      -8.840874      3.045675      2.215238
  C      -8.094691      3.641370      1.202282
  C      -6.979268      4.425933      1.528836
  C      -6.607593      4.606395      2.856049
  C      -7.347671      4.011938      3.901250
  C      -1.448359      1.793242      4.112404
  C      -1.455316      0.289255      4.147495
  C      -2.236282     -0.575332      3.472288
  C      -3.318274     -0.275671      2.520842
  N      -4.223203      0.655781      2.829548
  C      -5.227852      0.905295      1.946556
  N      -5.430542      0.314848      0.790290
  C      -4.533622     -0.657553      0.443665
  C      -4.702535     -1.337338     -0.786086
  C      -3.804086     -2.313201     -1.163803
  C      -2.704422     -2.641884     -0.335882
  C      -2.515591     -1.996385      0.868806
  C      -3.429265     -0.998341      1.290717
  C      -3.251569      0.020869      8.249711
  C      -4.380145      0.179282      9.219758
  C      -5.697586     -0.042817      9.016765
  C      -6.351611     -0.510343      7.795231
  N      -5.615284     -1.090199      6.843007
  C      -6.236570     -1.452959      5.696248
  N      -7.518021     -1.352912      5.401672
  C      -8.313050     -0.812357      6.374232
  C      -9.707357     -0.723886      6.139141
  C     -10.541511     -0.194589      7.100955
  C     -10.011213      0.283764      8.321962
  C      -8.653921      0.220788      8.571775
  C      -7.771133     -0.342823      7.614787
  H      -3.833101      6.163654      6.770666
  H      -4.165946      5.740523      8.461310
  H      -5.690680      3.912856      7.767725
  H      -5.278881      5.387700      5.080252
  H      -9.496348      2.275138      6.565782
  H      -9.712324      2.428850      1.992250
  H      -8.374333      3.494533      0.158636
  H      -6.392115      4.894268      0.737650
  H      -5.729713      5.211266      3.083841
  H      -0.677394      2.127274      3.391204
  H      -2.404532      2.187712      3.751558
  H      -0.686073     -0.146374      4.794186
  H      -2.014063     -1.639168      3.590366
  H      -5.940548      1.680266      2.247317
  H      -5.553216     -1.063419     -1.411005
  H      -3.936198     -2.837262     -2.111639
  H      -2.000389     -3.410715     -0.656882
  H      -1.658074     -2.247230      1.493546
  H      -2.648904     -0.866420      8.529980
  H      -3.640649     -0.178580      7.246870
  H      -4.093991      0.569947     10.202693
  H      -6.360286      0.184718      9.852446
  H      -5.587886     -1.890211      4.929450
  H     -10.087174     -1.086161      5.183449
  H     -11.615667     -0.134931      6.919453
  H     -10.681980      0.703346      9.073369
  H      -8.271277      0.597304      9.519953
  N      -3.896546      2.195677      6.006217
  N      -4.879458      1.750885      5.287769
  H      -7.651212      3.528848      7.174899
  H      -4.587431      1.262888      4.381120
  H      -5.649389      2.427935      5.179712
94
Coordinates from ORCA-job orca E -6255.922629217796
  N      -2.784831      4.484462      7.501741
  Mo     -2.440660      2.636769      6.889788
  N      -2.391071      1.207410      8.239859
  C      -1.307777      1.165962      9.219833
  C      -0.629344      2.525275      9.306063
  N      -0.487540      3.098827      7.942923
  C      -0.373435      4.577761      7.948677
  C      -1.732698      5.195880      8.233922
  C       0.590548      2.447901      7.158085
  C       0.289296      2.579697      5.671972
  N      -1.137609      2.351097      5.434473
  H      -1.705560      6.257067      7.927525
  H      -1.956893      5.194460      9.318488
  H      -0.040369      4.878987      6.945999
  H       0.386073      4.911418      8.676873
  H       0.897971      1.838384      5.126312
  H       0.589287      3.572360      5.284901
  H       0.591521      1.383807      7.429454
  H       1.574899      2.872758      7.419316
  H      -1.688849      0.898009     10.221526
  H      -0.586208      0.371466      8.943851
  H      -1.263409      3.212821      9.881971
  H       0.351324      2.461469      9.807643
  C      -4.019583      5.309571      7.445874
  C      -5.260238      4.600795      7.030936
  C      -5.812810      4.748452      5.785645
  C      -6.975418      4.105141      5.287753
  N      -7.823532      3.439877      6.172154
  C      -8.911420      2.728998      5.761052
  N      -9.270570      2.575278      4.524739
  C      -8.486667      3.207454      3.557621
  C      -8.837023      3.034631      2.210967
  C      -8.092401      3.632242      1.197993
  C      -6.979575      4.420476      1.524486
  C      -6.608590      4.602348      2.851691
  C      -7.346790      4.005579      3.896997
  C      -1.445600      1.791983      4.110816
  C      -1.450836      0.288066      4.142485
  C      -2.230252     -0.575460      3.464325
  C      -3.312163     -0.274317      2.513359
  N      -4.219291      0.653899      2.825278
  C      -5.223626      0.905446      1.942424
  N      -5.424270      0.319173      0.783655
  C      -4.525207     -0.650149      0.433875
  C      -4.691963     -1.325392     -0.798662
  C      -3.791031     -2.297650     -1.179865
  C      -2.691006     -2.627033     -0.352725
  C      -2.504351     -1.985953      0.854658
  C      -3.420635     -0.991931      1.280157
  C      -3.257643      0.022156      8.252899
  C      -4.383465      0.184642      9.225554
  C      -5.701818     -0.035564      9.026248
  C      -6.359501     -0.505037      7.807419
  N      -5.626225     -1.087527      6.854401
  C      -6.251310     -1.454231      5.710944
  N      -7.533881     -1.355811      5.420614
  C      -8.325452     -0.810936      6.393549
  C      -9.720404     -0.722243      6.162377
  C     -10.551095     -0.187597      7.124261
  C     -10.016602      0.295515      8.341599
  C      -8.658665      0.231678      8.587806
  C      -7.779400     -0.336992      7.630597
  H      -3.832870      6.161072      6.765240
  H      -4.166178      5.739856      8.456189
  H      -5.691255      3.911862      7.764380
  H      -5.278726      5.382945      5.075136
  H      -9.492175      2.265098      6.561698
  H      -9.706522      2.415078      1.987944
  H      -8.371439      3.484273      0.154346
  H      -6.393941      4.890544      0.733207
  H      -5.732883      5.210314      3.079538
  H      -0.674270      2.128275      3.390991
  H      -2.401813      2.186240      3.749791
  H      -0.681654     -0.148413      4.788682
  H      -2.007167     -1.639466      3.579689
  H      -5.937604      1.678298      2.245481
  H      -5.542932     -1.050907     -1.422939
  H      -3.921332     -2.818103     -2.129934
  H      -1.984978     -3.392878     -0.676478
  H      -1.646596     -2.237207      1.478939
  H      -2.656787     -0.866596      8.532457
  H      -3.649832     -0.176872      7.251239
  H      -4.094293      0.576731     10.207022
  H      -6.362009      0.194436      9.863236
  H      -5.605248     -1.894542      4.943710
  H     -10.103446     -1.088234      5.209390
  H     -11.625680     -0.127195      6.945565
  H     -10.684625      0.719221      9.093122
  H      -8.272859      0.611454      9.533396
  N      -3.895836      2.191803      6.003663
  N      -4.877561      1.745127      5.284855
  H      -7.649062      3.521978      7.170752
  H      -4.584304      1.257893      4.377875
  H      -5.648665      2.420778      5.176684
94
Coordinates from ORCA-job orca E -6255.922629875188
  N      -2.784900      4.483047      7.499797
  Mo     -2.440605      2.635096      6.888770
  N      -2.392857      1.206769      8.239946
  C      -1.309781      1.165134      9.220238
  C      -0.630715      2.524154      9.306294
  N      -0.488049      3.097147      7.943007
  C      -0.373743      4.576059      7.948227
  C      -1.733087      5.194437      8.232460
  C       0.590414      2.445743      7.159059
  C       0.290231      2.577307      5.672746
  N      -1.136516      2.348887      5.434310
  H      -1.705561      6.255555      7.925858
  H      -1.957954      5.193277      9.316886
  H      -0.039984      4.876871      6.945660
  H       0.385324      4.909927      8.676788
  H       0.899175      1.835872      5.127544
  H       0.590659      3.569891      5.285776
  H       0.590812      1.381704      7.430672
  H       1.574692      2.870356      7.420943
  H      -1.691259      0.897633     10.221889
  H      -0.588553      0.370199      8.944648
  H      -1.264720      3.212194      9.881674
  H       0.349702      2.460057      9.808324
  C      -4.019529      5.308258      7.443332
  C      -5.260107      4.599193      7.028759
  C      -5.812546      4.745800      5.783323
  C      -6.975196      4.102216      5.285941
  N      -7.823355      3.437752      6.170882
  C      -8.910961      2.726121      5.760414
  N      -9.269825      2.570955      4.524194
  C      -8.486110      3.202558      3.556554
  C      -8.836221      3.028298      2.210016
  C      -8.091842      3.625425      1.196577
  C      -6.979588      4.414723      1.522448
  C      -6.608821      4.598005      2.849512
  C      -7.346646      4.001574      3.895299
  C      -1.443636      1.791350      4.109821
  C      -1.447472      0.287421      4.139084
  C      -2.225949     -0.575582      3.459188
  C      -3.308185     -0.273776      2.508790
  N      -4.217252      0.651732      2.823153
  C      -5.221808      0.903895      1.940705
  N      -5.421089      0.320423      0.780277
  C      -4.520165     -0.646275      0.428071
  C      -4.685471     -1.318555     -0.806289
  C      -3.782680     -2.288130     -1.189934
  C      -2.682220     -2.617705     -0.363449
  C      -2.496985     -1.979514      0.845683
  C      -3.415131     -0.988274      1.273644
  C      -3.261179      0.022825      8.254720
  C      -4.385586      0.187772      9.228671
  C      -5.704442     -0.031384      9.031416
  C      -6.364217     -0.502276      7.814253
  N      -5.632744     -1.086887      6.861158
  C      -6.259900     -1.455755      5.719523
  N      -7.542915     -1.357410      5.431113
  C      -8.332560     -0.809830      6.404057
  C      -9.727782     -0.720381      6.174721
  C     -10.556550     -0.182501      7.136478
  C     -10.019795      0.303055      8.351856
  C      -8.661573      0.238308      8.596312
  C      -7.784254     -0.333503      7.639189
  H      -3.832735      6.159337      6.762201
  H      -4.166144      5.739125      8.453381
  H      -5.691102      3.910751      7.762695
  H      -5.278466      5.379808      5.072356
  H      -9.491657      2.262875      6.561484
  H      -9.705333      2.408048      1.987426
  H      -8.370666      3.476286      0.153039
  H      -6.394302      4.884526      0.730753
  H      -5.733647      5.206887      3.076979
  H      -0.672311      2.129366      3.390758
  H      -2.400035      2.185304      3.748985
  H      -0.677838     -0.149533      4.784414
  H      -2.001582     -1.639565      3.572295
  H      -5.937313      1.674581      2.245661
  H      -5.536850     -1.043985     -1.429969
  H      -3.911869     -2.806320     -2.141390
  H      -1.974745     -3.381416     -0.689078
  H      -1.638948     -2.230950      1.469499
  H      -2.661399     -0.866731      8.534028
  H      -3.655020     -0.176142      7.253711
  H      -4.094798      0.580901     10.209242
  H      -6.363260      0.200432      9.868987
  H      -5.615313     -1.897923      4.952148
  H     -10.112554     -1.088269      5.223163
  H     -11.631322     -0.121370      6.959166
  H     -10.686277      0.729410      9.103245
  H      -8.274042      0.620026      9.540425
  N      -3.895193      2.189507      6.002046
  N      -4.876304      1.741975      5.282988
  H      -7.649123      3.520903      7.169494
  H      -4.582408      1.254561      4.376292
  H      -5.648060      2.416843      5.174618
94
Coordinates from ORCA-job orca E -6255.922631501268
  N      -2.784278      4.477765      7.492140
  Mo     -2.439975      2.628744      6.884815
  N      -2.399177      1.204391      8.240224
  C      -1.317035      1.161990      9.221769
  C      -0.635384      2.519799      9.306847
  N      -0.489370      3.090506      7.942928
  C      -0.373948      4.569322      7.945893
  C      -1.733429      5.189149      8.226209
  C       0.590254      2.436943      7.162393
  C       0.293955      2.567511      5.675338
  N      -1.132295      2.340085      5.433562
  H      -1.704274      6.249875      7.918395
  H      -1.960725      5.189435      9.310127
  H      -0.037645      4.868268      6.943635
  H       0.383665      4.903887      8.675651
  H       0.903693      1.825255      5.132096
  H       0.596231      3.559586      5.288393
  H       0.588378      1.373161      7.435098
  H       1.574395      2.860510      7.426441
  H      -1.700152      0.896509     10.223288
  H      -0.597202      0.365222      8.947913
  H      -1.269037      3.209921      9.880103
  H       0.344069      2.454558      9.810590
  C      -4.018575      5.303179      7.433338
  C      -5.259001      4.592854      7.020755
  C      -5.811786      4.735522      5.775090
  C      -6.974941      4.091036      5.280496
  N      -7.822354      3.429284      6.168105
  C      -8.910324      2.716450      5.760940
  N      -9.270139      2.557295      4.525469
  C      -8.487321      3.186042      3.555227
  C      -8.838294      3.007325      2.209485
  C      -8.095168      3.601886      1.193622
  C      -6.983514      4.393381      1.516179
  C      -6.611836      4.581029      2.842353
  C      -7.347980      3.986760      3.890572
  C      -1.436233      1.787580      4.106359
  C      -1.434916      0.283598      4.127634
  C      -2.209915     -0.577623      3.441630
  C      -3.292627     -0.273046      2.492570
  N      -4.208248      0.643198      2.815002
  C      -5.213226      0.897521      1.933565
  N      -5.407248      0.324097      0.767240
  C      -4.499501     -0.633049      0.406645
  C      -4.658815     -1.294345     -0.834442
  C      -3.748958     -2.253896     -1.226513
  C      -2.647148     -2.583949     -0.402003
  C      -2.467717     -1.956421      0.813570
  C      -3.393213     -0.975830      1.250175
  C      -3.274509      0.025769      8.261476
  C      -4.394121      0.200597      9.239422
  C      -5.714764     -0.013965      9.049025
  C      -6.381808     -0.489723      7.837700
  N      -5.656424     -1.080972      6.884069
  C      -6.290693     -1.457027      5.748704
  N      -7.575378     -1.359797      5.467368
  C      -8.358547     -0.803879      6.440713
  C      -9.754868     -0.713191      6.218321
  C     -10.577102     -0.165160      7.179991
  C     -10.032525      0.329188      8.388349
  C      -8.673207      0.262523      8.626234
  C      -7.802448     -0.319216      7.669086
  H      -3.831685      6.152494      6.750054
  H      -4.165111      5.736503      8.442326
  H      -5.689338      3.906097      7.756686
  H      -5.278158      5.367654      5.062042
  H      -9.490469      2.255995      6.564035
  H      -9.707157      2.385831      1.989410
  H      -8.374559      3.449073      0.150769
  H      -6.399603      4.861537      0.722493
  H      -5.737353      5.191830      3.067413
  H      -0.665138      2.131592      3.389793
  H      -2.393404      2.180221      3.746182
  H      -0.664136     -0.154698      4.770644
  H      -1.981828     -1.641586      3.547527
  H      -5.934165      1.660545      2.244882
  H      -5.511355     -1.019485     -1.456409
  H      -3.873563     -2.763667     -2.183110
  H      -1.934029     -3.339508     -0.734270
  H      -1.608673     -2.208104      1.435903
  H      -2.679267     -0.866913      8.540534
  H      -3.673957     -0.173149      7.262730
  H      -4.097621      0.597414     10.216784
  H      -6.368890      0.224860      9.888312
  H      -5.651124     -1.904905      4.980507
  H     -10.145612     -1.087789      5.271829
  H     -11.652647     -0.102641      7.007955
  H     -10.693768      0.763948      9.139533
  H      -8.279721      0.651167      9.565076
  N      -3.892632      2.181672      5.995779
  N      -4.871739      1.731293      5.275748
  H      -7.646893      3.515270      7.166359
  H      -4.575968      1.243242      4.370001
  H      -5.645950      2.403269      5.167135
94
Coordinates from ORCA-job orca E -6255.922635016717
  N      -2.783530      4.467420      7.478361
  Mo     -2.439126      2.616057      6.878796
  N      -2.409889      1.200262      8.243121
  C      -1.329309      1.157942      9.226820
  C      -0.643331      2.513804      9.308329
  N      -0.491797      3.078743      7.942590
  C      -0.374435      4.557358      7.939693
  C      -1.733975      5.179963      8.213152
  C       0.589668      2.420458      7.168635
  C       0.299950      2.547708      5.680200
  N      -1.125581      2.322392      5.433146
  H      -1.702325      6.239562      7.901708
  H      -1.964795      5.184277      9.296325
  H      -0.034386      4.851729      6.937373
  H       0.381130      4.894060      8.670597
  H       0.910627      1.802942      5.141338
  H       0.605872      3.538177      5.291858
  H       0.583857      1.357446      7.444396
  H       1.573644      2.842441      7.435768
  H      -1.715196      0.897333     10.228485
  H      -0.611854      0.357699      8.957054
  H      -1.276350      3.208203      9.877086
  H       0.334549      2.447406      9.814948
  C      -4.017266      5.293034      7.415062
  C      -5.257725      4.580607      7.006756
  C      -5.810549      4.715548      5.760326
  C      -6.975087      4.070212      5.270785
  N      -7.823236      3.416583      6.163615
  C      -8.914218      2.704968      5.762662
  N      -9.275610      2.538199      4.528582
  C      -8.491440      3.157440      3.553247
  C      -8.843614      2.969832      2.209023
  C      -8.099978      3.555566      1.188405
  C      -6.986728      4.347403      1.504559
  C      -6.613678      4.543605      2.829090
  C      -7.349886      3.957821      3.882021
  C      -1.424468      1.779373      4.101077
  C      -1.414389      0.275387      4.107567
  C      -2.183552     -0.581863      3.410287
  C      -3.267019     -0.270967      2.463863
  N      -4.194141      0.628027      2.801613
  C      -5.200239      0.886751      1.922591
  N      -5.385102      0.332880      0.745357
  C      -4.465042     -0.606090      0.368643
  C      -4.613614     -1.245864     -0.885035
  C      -3.691102     -2.186500     -1.293029
  C      -2.586883     -2.518286     -0.472398
  C      -2.417821     -1.911662      0.755217
  C      -3.356438     -0.951101      1.208090
  C      -3.297096      0.030977      8.277077
  C      -4.408745      0.224291      9.260856
  C      -5.732180      0.017355      9.081798
  C      -6.410688     -0.468698      7.880980
  N      -5.695033     -1.073734      6.928678
  C      -6.340143     -1.462947      5.803879
  N      -7.627081     -1.366511      5.532693
  C      -8.400015     -0.794308      6.504637
  C      -9.797730     -0.700542      6.292049
  C     -10.609582     -0.133145      7.251351
  C     -10.052927      0.377301      8.447471
  C      -8.692215      0.306522      8.676121
  C      -7.831905     -0.294293      7.721286
  H      -3.830220      6.138706      6.727340
  H      -4.163553      5.731500      8.421852
  H      -5.687268      3.897694      7.746777
  H      -5.276623      5.342898      5.043181
  H      -9.495542      2.252728      6.569614
  H      -9.714073      2.348844      1.993881
  H      -8.380159      3.395503      0.146859
  H      -6.402740      4.808930      0.707052
  H      -5.738032      5.154541      3.049351
  H      -0.654159      2.134222      3.388794
  H      -2.383148      2.169959      3.742742
  H      -0.641802     -0.165737      4.746404
  H      -1.949547     -1.645831      3.502850
  H      -5.930877      1.635363      2.246009
  H      -5.468235     -0.969867     -1.503641
  H      -3.807520     -2.679775     -2.259256
  H      -1.863670     -3.258464     -0.817230
  H      -1.556926     -2.164418      1.374564
  H      -2.709735     -0.866497      8.557510
  H      -3.705634     -0.169479      7.282399
  H      -4.102901      0.629189     10.232003
  H      -6.378830      0.269957      9.922858
  H      -5.708523     -1.922165      5.035895
  H     -10.197677     -1.087479      5.354405
  H     -11.686109     -0.067605      7.086769
  H     -10.705849      0.827969      9.196535
  H      -8.289505      0.708007      9.605649
  N      -3.888800      2.165593      5.986737
  N      -4.864930      1.709314      5.266241
  H      -7.646685      3.509852      7.161408
  H      -4.566211      1.220865      4.361899
  H      -5.643953      2.375618      5.157938
94
Coordinates from ORCA-job orca E -6255.922637471787
  N      -2.782774      4.456655      7.463950
  Mo     -2.438410      2.602735      6.872680
  N      -2.421343      1.196205      8.246391
  C      -1.342352      1.154103      9.232324
  C      -0.651804      2.507889      9.309907
  N      -0.494491      3.066547      7.942208
  C      -0.374965      4.544890      7.932924
  C      -1.734462      5.170478      8.199257
  C       0.588799      2.403161      7.175225
  C       0.305877      2.526602      5.685366
  N      -1.118882      2.303424      5.432878
  H      -1.700173      6.228830      7.883860
  H      -1.968824      5.179190      9.281652
  H      -0.031110      4.834272      6.930475
  H       0.378572      4.883914      8.664855
  H       0.917496      1.779086      5.151257
  H       0.615628      3.515277      5.295331
  H       0.578876      1.341035      7.454391
  H       1.572598      2.823558      7.445445
  H      -1.731087      0.898703     10.234151
  H      -0.627449      0.350201      8.966874
  H      -1.284088      3.206866      9.873832
  H       0.324415      2.440328      9.819547
  C      -4.015798      5.282570      7.395850
  C      -5.256373      4.567979      6.992329
  C      -5.809291      4.694611      5.745157
  C      -6.975433      4.048645      5.261072
  N      -7.824685      3.404342      6.159507
  C      -8.919329      2.694756      5.765280
  N      -9.282421      2.519727      4.532759
  C      -8.496228      3.127786      3.551942
  C      -8.849467      2.930211      2.209422
  C      -8.104701      3.505506      1.183688
  C      -6.989371      4.297168      1.492882
  C      -6.615070      4.502953      2.815583
  C      -7.351918      3.927222      3.873585
  C      -1.412465      1.770314      4.095826
  C      -1.392660      0.266530      4.086621
  C      -2.155604     -0.586553      3.377635
  C      -3.240394     -0.269361      2.434530
  N      -4.179703      0.610509      2.788592
  C      -5.187535      0.873544      1.912713
  N      -5.363262      0.340765      0.724376
  C      -4.430248     -0.578133      0.330529
  C      -4.568145     -1.194706     -0.935975
  C      -3.632423     -2.114543     -1.360910
  C      -2.525134     -2.447766     -0.544963
  C      -2.366336     -1.863672      0.694894
  C      -3.318635     -0.925091      1.165079
  C      -3.320442      0.036618      8.293243
  C      -4.423831      0.248667      9.282701
  C      -5.749940      0.049516      9.115034
  C      -6.439954     -0.446965      7.925085
  N      -5.734163     -1.066201      6.974581
  C      -6.390165     -1.468724      5.860790
  N      -7.679209     -1.372552      5.599649
  C      -8.441753     -0.783614      6.569647
  C      -9.840719     -0.686176      6.366634
  C     -10.642026     -0.098996      7.322933
  C     -10.073274      0.427386      8.506405
  C      -8.711316      0.351972      8.726062
  C      -7.861613     -0.268315      7.774159
  H      -3.828579      6.124240      6.703309
  H      -4.161704      5.726623      8.400237
  H      -5.684874      3.889146      7.736782
  H      -5.274976      5.316706      5.023605
  H      -9.502292      2.252010      6.576351
  H      -9.721945      2.310229      1.999623
  H      -8.385552      3.337304      0.143613
  H      -6.404866      4.750841      0.691254
  H      -5.737877      5.113584      3.030649
  H      -0.643214      2.136711      3.388074
  H      -2.372864      2.158459      3.739519
  H      -0.617748     -0.177340      4.720659
  H      -1.914771     -1.650198      3.455836
  H      -5.928391      1.606276      2.249003
  H      -5.425385     -0.917807     -1.550552
  H      -3.740744     -2.590069     -2.336926
  H      -1.791381     -3.171045     -0.903131
  H      -1.503047     -2.117340      1.310533
  H      -2.741155     -0.865654      8.575106
  H      -3.738217     -0.165242      7.302789
  H      -4.108548      0.661727     10.247367
  H      -6.388963      0.316152      9.957604
  H      -5.766628     -1.939634      5.093381
  H     -10.249880     -1.085363      5.438143
  H     -11.719422     -0.030006      7.165627
  H     -10.717735      0.894307      9.252819
  H      -8.299369      0.766309      9.645902
  N      -3.885114      2.148709      5.977716
  N      -4.858250      1.686148      5.257041
  H      -7.647024      3.505897      7.157006
  H      -4.556562      1.196336      4.354666
  H      -5.642120      2.346593      5.148706
94
Coordinates from ORCA-job orca E -6255.922572380644
  N      -2.788389      4.452415      7.464113
  Mo     -2.446573      2.595160      6.883107
  N      -2.416367      1.195683      8.265303
  C      -1.336503      1.162913      9.249576
  C      -0.648471      2.517991      9.314227
  N      -0.497878      3.065460      7.941701
  C      -0.378549      4.544301      7.921444
  C      -1.736868      5.172314      8.188811
  C       0.582046      2.397466      7.174550
  C       0.293345      2.513273      5.684700
  N      -1.133324      2.292915      5.439377
  H      -1.704200      6.227922      7.864401
  H      -1.966282      5.190201      9.272146
  H      -0.039396      4.826449      6.915322
  H       0.378543      4.888102      8.647427
  H       0.900003      1.759870      5.153246
  H       0.604557      3.498152      5.286593
  H       0.573481      1.336899      7.459367
  H       1.567088      2.819148      7.438236
  H      -1.723208      0.916173     10.254514
  H      -0.620693      0.357764      8.990536
  H      -1.280355      3.219965      9.874848
  H       0.329974      2.457044      9.820481
  C      -4.018799      5.282175      7.385515
  C      -5.262867      4.570852      6.984679
  C      -5.806302      4.687386      5.732130
  C      -6.973125      4.043612      5.245746
  N      -7.832962      3.411585      6.143232
  C      -8.928706      2.705093      5.745599
  N      -9.285206      2.524990      4.512113
  C      -8.490945      3.124587      3.532785
  C      -8.840623      2.925963      2.189472
  C      -8.087680      3.492944      1.165000
  C      -6.966660      4.275552      1.476227
  C      -6.595396      4.481596      2.799949
  C      -7.342168      3.916226      3.856802
  C      -1.431923      1.756473      4.104591
  C      -1.416896      0.252745      4.098551
  C      -2.179567     -0.597379      3.386593
  C      -3.262123     -0.271777      2.443276
  N      -4.201450      0.604073      2.806178
  C      -5.208919      0.876578      1.932663
  N      -5.383263      0.356151      0.738607
  C      -4.447672     -0.555792      0.334340
  C      -4.581607     -1.155625     -0.940508
  C      -3.641643     -2.066034     -1.376436
  C      -2.534312     -2.406454     -0.563704
  C      -2.379474     -1.839042      0.684356
  C      -3.336255     -0.910969      1.165743
  C      -3.308960      0.031540      8.319393
  C      -4.414036      0.242582      9.306560
  C      -5.739177      0.040333      9.135134
  C      -6.422382     -0.456137      7.941364
  N      -5.712706     -1.084339      6.999550
  C      -6.360968     -1.484005      5.880126
  N      -7.647367     -1.381751      5.608410
  C      -8.414450     -0.785043      6.570340
  C      -9.811480     -0.683950      6.357406
  C     -10.617427     -0.090958      7.306239
  C     -10.055084      0.438422      8.491445
  C      -8.694740      0.359810      8.720421
  C      -7.841080     -0.268211      7.777373
  H      -3.825845      6.115769      6.684738
  H      -4.165637      5.737980      8.384406
  H      -5.706446      3.910750      7.737039
  H      -5.260480      5.295143      5.007446
  H      -9.518444      2.269243      6.555150
  H      -9.716688      2.311380      1.978445
  H      -8.366542      3.325275      0.124324
  H      -6.374013      4.720942      0.675991
  H      -5.712713      5.083800      3.015630
  H      -0.663679      2.119389      3.394279
  H      -2.392333      2.146561      3.749934
  H      -0.646923     -0.192232      4.737892
  H      -1.946830     -1.663011      3.466278
  H      -5.950887      1.603791      2.277680
  H      -5.438622     -0.873383     -1.552983
  H      -3.746137     -2.527588     -2.359526
  H      -1.797441     -3.121922     -0.931050
  H      -1.516141     -2.096938      1.298259
  H      -2.724241     -0.865118      8.608055
  H      -3.724358     -0.179283      7.330247
  H      -4.101587      0.657291     10.271457
  H      -6.382191      0.305737      9.975140
  H      -5.733831     -1.962708      5.120389
  H     -10.215807     -1.085692      5.427917
  H     -11.693556     -0.019393      7.141271
  H     -10.703353      0.909138      9.232195
  H      -8.287298      0.774583      9.642112
  N      -3.898543      2.130713      6.001981
  N      -4.875562      1.653029      5.294806
  H      -7.657805      3.517233      7.146330
  H      -4.577421      1.176266      4.383785
  H      -5.664410      2.308362      5.191113
94
Coordinates from ORCA-job orca E -6255.922638665937
  N      -2.782320      4.455509      7.463128
  Mo     -2.439343      2.599773      6.876231
  N      -2.420231      1.197835      8.254803
  C      -1.341213      1.159886      9.240725
  C      -0.650603      2.513830      9.312192
  N      -0.494265      3.066679      7.942092
  C      -0.373730      4.544917      7.926855
  C      -1.732387      5.172267      8.193172
  C       0.587783      2.399573      7.176710
  C       0.303954      2.518339      5.686562
  N      -1.121527      2.297392      5.436038
  H      -1.698451      6.229182      7.873009
  H      -1.964601      5.185893      9.275988
  H      -0.031748      4.830094      6.922558
  H       0.381555      4.886166      8.655938
  H       0.913460      1.767189      5.155070
  H       0.615575      3.504653      5.292154
  H       0.577234      1.338430      7.459482
  H       1.572240      2.819966      7.444558
  H      -1.729894      0.909062     10.243760
  H      -0.626425      0.354735      8.978854
  H      -1.282523      3.215183      9.873545
  H       0.325998      2.448503      9.821415
  C      -4.014490      5.282413      7.392264
  C      -5.256594      4.568718      6.991476
  C      -5.808283      4.692580      5.743385
  C      -6.976181      4.048888      5.260359
  N      -7.829861      3.412586      6.160372
  C      -8.930265      2.711062      5.767468
  N      -9.294195      2.535232      4.535323
  C      -8.502004      3.133073      3.553032
  C      -8.855792      2.933776      2.210924
  C      -8.105334      3.499049      1.183742
  C      -6.983121      4.281608      1.491107
  C      -6.608090      4.488730      2.813458
  C      -7.351395      3.923992      3.872866
  C      -1.416945      1.765453      4.098856
  C      -1.397651      0.261674      4.088234
  C      -2.161299     -0.589809      3.378311
  C      -3.246474     -0.269312      2.436525
  N      -4.185517      0.609187      2.794359
  C      -5.194464      0.874205      1.920300
  N      -5.371116      0.344950      0.730490
  C      -4.437346     -0.571362      0.332304
  C      -4.575228     -1.183262     -0.936450
  C      -3.638310     -2.099953     -1.365569
  C      -2.529839     -2.434550     -0.551804
  C      -2.371087     -1.855084      0.690236
  C      -3.324691     -0.920077      1.164687
  C      -3.317460      0.037023      8.305056
  C      -4.423208      0.250703      9.291284
  C      -5.748473      0.048783      9.120617
  C      -6.433320     -0.451685      7.929385
  N      -5.723325     -1.075226      6.984757
  C      -6.373462     -1.478856      5.867932
  N      -7.660659     -1.380178      5.598805
  C      -8.427784     -0.788132      6.563354
  C      -9.825391     -0.689339      6.352310
  C     -10.631414     -0.100473      7.303541
  C     -10.068819      0.426447      8.489676
  C      -8.708118      0.350441      8.716786
  C      -7.853775     -0.271797      7.770377
  H      -3.826303      6.121290      6.696566
  H      -4.159820      5.730646      8.394911
  H      -5.687314      3.894228      7.738543
  H      -5.270822      5.309888      5.020149
  H      -9.517519      2.275809      6.579452
  H      -9.733383      2.320473      2.002718
  H      -8.386822      3.329774      0.144025
  H      -6.393238      4.726537      0.688535
  H      -5.724764      5.091073      3.026659
  H      -0.648716      2.132609      3.390447
  H      -2.377885      2.154068      3.744457
  H      -0.623285     -0.183138      4.722295
  H      -1.922711     -1.654093      3.455675
  H      -5.935641      1.605059      2.259833
  H      -5.433272     -0.905245     -1.549410
  H      -3.746505     -2.571672     -2.343440
  H      -1.795142     -3.155154     -0.913418
  H      -1.506824     -2.109505      1.304233
  H      -2.736957     -0.862989      8.591632
  H      -3.732893     -0.169763      7.314714
  H      -4.110769      0.667639     10.255214
  H      -6.390768      0.317377      9.960101
  H      -5.746412     -1.953254      5.105496
  H     -10.229832     -1.089382      5.422121
  H     -11.707881     -0.030794      7.140196
  H     -10.717052      0.894322      9.232241
  H      -8.300817      0.765166      9.638531
  N      -3.887913      2.144024      5.984912
  N      -4.863098      1.678998      5.267953
  H      -7.653100      3.516639      7.156350
  H      -4.562995      1.190361      4.364763
  H      -5.647487      2.338958      5.160595
94
Coordinates from ORCA-job orca E -6255.922635690064
  N      -2.781687      4.455603      7.463314
  Mo     -2.436699      2.602532      6.870331
  N      -2.421387      1.194935      8.242951
  C      -1.342979      1.151759      9.229521
  C      -0.652013      2.505396      9.308533
  N      -0.493608      3.065368      7.941447
  C      -0.374133      4.543692      7.933388
  C      -1.733752      5.169082      8.199473
  C       0.590102      2.402496      7.174636
  C       0.308265      2.527515      5.684761
  N      -1.116382      2.304880      5.431172
  H      -1.699416      6.227646      7.884767
  H      -1.968649      5.176970      9.281764
  H      -0.029791      4.833812      6.931331
  H       0.379048      4.882143      8.665945
  H       0.920182      1.780372      5.150421
  H       0.618398      3.516483      5.295789
  H       0.579658      1.340088      7.452714
  H       1.573881      2.822324      7.445862
  H      -1.732443      0.895742     10.230880
  H      -0.628160      0.347787      8.964013
  H      -1.284463      3.204111      9.872616
  H       0.323851      2.437160      9.818756
  C      -4.015664      5.279935      7.396743
  C      -5.255257      4.563904      6.993307
  C      -5.809813      4.691903      5.746934
  C      -6.975835      4.045632      5.263380
  N      -7.822749      3.398629      6.161986
  C      -8.918655      2.690574      5.768504
  N      -9.284706      2.518849      4.536361
  C      -8.499651      3.128054      3.555239
  C      -8.855238      2.932951      2.212997
  C      -8.111502      3.508960      1.186933
  C      -6.994729      4.298818      1.495629
  C      -6.618256      4.502359      2.818050
  C      -7.354155      3.926064      3.876258
  C      -1.409685      1.773005      4.093599
  C      -1.387078      0.269161      4.083399
  C      -2.149538     -0.585192      3.375416
  C      -3.235655     -0.270239      2.432810
  N      -4.178584      0.605552      2.787455
  C      -5.188319      0.863273      1.912054
  N      -5.362129      0.330098      0.723658
  C      -4.424980     -0.584225      0.329062
  C      -4.560362     -1.201403     -0.937424
  C      -3.620858     -2.117430     -1.362249
  C      -2.512201     -2.446183     -0.546260
  C      -2.355808     -1.861360      0.693560
  C      -3.311797     -0.926360      1.163425
  C      -3.322711      0.037005      8.289435
  C      -4.426133      0.251591      9.278386
  C      -5.752669      0.054443      9.111640
  C      -6.445238     -0.441974      7.923118
  N      -5.741769     -1.061222      6.970963
  C      -6.400326     -1.462859      5.858393
  N      -7.689780     -1.365589      5.599734
  C      -8.450258     -0.777724      6.571989
  C      -9.849785     -0.680515      6.372443
  C     -10.648976     -0.094557      7.331265
  C     -10.077511      0.431000      8.513775
  C      -8.715037      0.355860      8.730053
  C      -7.867350     -0.263303      7.775547
  H      -3.830006      6.122663      6.705084
  H      -4.161588      5.722433      8.401864
  H      -5.680689      3.881806      7.736561
  H      -5.277372      5.316220      5.025842
  H      -9.499969      2.245937      6.579796
  H      -9.728847      2.314405      2.003734
  H      -8.394088      3.342552      0.147032
  H      -6.410817      4.753030      0.693852
  H      -5.739839      5.111484      3.032545
  H      -0.641794      2.141713      3.385528
  H      -2.371149      2.159697      3.738699
  H      -0.610432     -0.173414      4.716198
  H      -1.906317     -1.648291      3.452805
  H      -5.932467      1.592591      2.248604
  H      -5.418790     -0.928192     -1.551990
  H      -3.727428     -2.593653     -2.338136
  H      -1.775559     -3.166539     -0.904395
  H      -1.491675     -2.111448      1.309497
  H      -2.745366     -0.866393      8.571711
  H      -3.740329     -0.164377      7.298654
  H      -4.110014      0.665146     10.242595
  H      -6.390542      0.323341      9.954330
  H      -5.778588     -1.932497      5.088812
  H     -10.261018     -1.078903      5.444517
  H     -11.726791     -0.025945      7.176745
  H     -10.720271      0.897204      9.262099
  H      -8.301014      0.769814      9.649103
  N      -3.882859      2.150425      5.973462
  N      -4.854769      1.687522      5.251444
  H      -7.645312      3.499586      7.159964
  H      -4.552209      1.196194      4.350673
  H      -5.639356      2.346991      5.142843
94
Coordinates from ORCA-job orca E -6255.922641193474
  N      -2.781671      4.455417      7.462773
  Mo     -2.438208      2.600552      6.873953
  N      -2.420761      1.196907      8.250768
  C      -1.342152      1.157205      9.237113
  C      -0.651121      2.510922      9.310876
  N      -0.493823      3.065858      7.941689
  C      -0.373406      4.544128      7.928579
  C      -1.732288      5.171135      8.194636
  C       0.588718      2.399822      7.176062
  C       0.305784      2.520640      5.685950
  N      -1.119470      2.299565      5.434278
  H      -1.698061      6.228512      7.876004
  H      -1.965396      5.183177      9.277280
  H      -0.030548      4.830696      6.924985
  H       0.381217      4.884445      8.658782
  H       0.915923      1.770559      5.153669
  H       0.617266      3.507687      5.293248
  H       0.577866      1.338281      7.457343
  H       1.573036      2.819772      7.445120
  H      -1.731345      0.905038     10.239595
  H      -0.627488      0.352193      8.974427
  H      -1.283150      3.211640      9.872915
  H       0.325163      2.444544      9.820559
  C      -4.014539      5.281344      7.393432
  C      -5.255773      4.566700      6.991930
  C      -5.808631      4.691945      5.744493
  C      -6.975883      4.047146      5.261550
  N      -7.826861      3.406981      6.161333
  C      -8.925925      2.703325      5.768527
  N      -9.291117      2.529208      4.536505
  C      -8.501652      3.130981      3.554387
  C      -8.856599      2.933364      2.212343
  C      -8.108600      3.502151      1.185321
  C      -6.987814      4.286729      1.492811
  C      -6.611789      4.492427      2.815078
  C      -7.352489      3.924024      3.874285
  C      -1.414139      1.767826      4.096875
  C      -1.393107      0.264029      4.086152
  C      -2.156215     -0.588562      3.376944
  C      -3.242098     -0.270173      2.435198
  N      -4.183048      0.606540      2.792514
  C      -5.192709      0.868517      1.918312
  N      -5.368245      0.338249      0.728826
  C      -4.432516     -0.576273      0.331168
  C      -4.569107     -1.189363     -0.937153
  C      -3.630443     -2.104654     -1.365445
  C      -2.521451     -2.436637     -0.551277
  C      -2.363910     -1.855899      0.690319
  C      -3.319215     -0.922126      1.163852
  C      -3.319798      0.037416      8.299909
  C      -4.424975      0.252199      9.286637
  C      -5.750710      0.052231      9.117199
  C      -6.438371     -0.446956      7.927045
  N      -5.730730     -1.068755      6.979563
  C      -6.383889     -1.471401      5.864166
  N      -7.671937     -1.373329      5.598910
  C      -8.436746     -0.783330      6.566537
  C      -9.835133     -0.685610      6.359927
  C     -10.638776     -0.098435      7.314237
  C     -10.072979      0.427883      8.499117
  C      -8.711561      0.352699      8.722037
  C      -7.859517     -0.267798      7.772365
  H      -3.827359      6.121474      6.698994
  H      -4.159999      5.727725      8.396897
  H      -5.684457      3.889448      7.737680
  H      -5.273109      5.311731      5.021889
  H      -9.510759      2.264562      6.580412
  H      -9.733085      2.318538      2.004051
  H      -8.390900      3.334082      0.145622
  H      -6.399998      4.734615      0.690354
  H      -5.729753      5.096635      3.028432
  H      -0.646354      2.136069      3.388512
  H      -2.375515      2.155434      3.742604
  H      -0.617677     -0.179804      4.719586
  H      -1.915763     -1.652394      3.454063
  H      -5.935527      1.597974      2.257366
  H      -5.427623     -0.913494     -1.550416
  H      -3.737736     -2.577431     -2.342914
  H      -1.785419     -3.156196     -0.912256
  H      -1.499358     -2.108214      1.304772
  H      -2.740804     -0.863854      8.585599
  H      -3.735700     -0.167810      7.309332
  H      -4.111351      0.668248     10.250578
  H      -6.391461      0.321382      9.957652
  H      -5.758735     -1.943796      5.098970
  H     -10.242029     -1.084938      5.430499
  H     -11.715797     -0.029561      7.154299
  H     -10.719309      0.894599      9.244055
  H      -8.301847      0.766962      9.642893
  N      -3.886026      2.146163      5.980774
  N      -4.860174      1.681733      5.262260
  H      -7.649335      3.510068      7.158231
  H      -4.559522      1.191882      4.360005
  H      -5.644792      2.341345      5.154691
94
Coordinates from ORCA-job orca E -6255.922641246178
  N      -2.781472      4.455302      7.462566
  Mo     -2.438170      2.600320      6.874069
  N      -2.420758      1.197110      8.251349
  C      -1.342229      1.157701      9.237774
  C      -0.651038      2.511361      9.310976
  N      -0.493708      3.065737      7.941569
  C      -0.373121      4.544001      7.927891
  C      -1.731901      5.171272      8.193901
  C       0.588701      2.399265      7.176154
  C       0.305796      2.519659      5.685987
  N      -1.119540      2.298983      5.434425
  H      -1.697647      6.228500      7.874776
  H      -1.964815      5.183840      9.276583
  H      -0.030379      4.830145      6.924137
  H       0.381657      4.884490      8.657853
  H       0.915670      1.769148      5.153998
  H       0.617610      3.506431      5.292864
  H       0.577641      1.337814      7.457766
  H       1.573110      2.819096      7.445067
  H      -1.731526      0.906060     10.240352
  H      -0.627654      0.352469      8.975526
  H      -1.282992      3.212371      9.872734
  H       0.325246      2.445092      9.820672
  C      -4.014365      5.281195      7.393175
  C      -5.255670      4.566492      6.991918
  C      -5.808604      4.691652      5.744500
  C      -6.975884      4.046799      5.261654
  N      -7.826990      3.406923      6.161539
  C      -8.926357      2.703671      5.768811
  N      -9.291709      2.529669      4.536823
  C      -8.502010      3.130986      3.554618
  C      -8.857081      2.933381      2.212607
  C      -8.108780      3.501617      1.185498
  C      -6.987525      4.285564      1.492869
  C      -6.611389      4.491258      2.815108
  C      -7.352464      3.923505      3.874403
  C      -1.414341      1.767397      4.096975
  C      -1.393194      0.263604      4.086076
  C      -2.156369     -0.588901      3.376868
  C      -3.242407     -0.270414      2.435299
  N      -4.183683      0.605745      2.793078
  C      -5.193565      0.867607      1.919074
  N      -5.368988      0.337732      0.729399
  C      -4.432831     -0.576138      0.331228
  C      -4.569188     -1.188712     -0.937364
  C      -3.630026     -2.103258     -1.366163
  C      -2.520759     -2.434985     -0.552268
  C      -2.363452     -1.854755      0.689595
  C      -3.319282     -0.921788      1.163652
  C      -3.319822      0.037666      8.300769
  C      -4.425234      0.252868      9.287115
  C      -5.750931      0.052904      9.117408
  C      -6.438326     -0.446484      7.927198
  N      -5.730435     -1.068173      6.979827
  C      -6.383284     -1.470692      5.864207
  N      -7.671266     -1.372606      5.598630
  C      -8.436363     -0.782857      6.566197
  C      -9.834714     -0.685295      6.359303
  C     -10.638658     -0.098465      7.313573
  C     -10.073205      0.427635      8.498711
  C      -8.711826      0.352617      8.721904
  C      -7.859471     -0.267502      7.772263
  H      -3.827267      6.121175      6.698529
  H      -4.159734      5.727824      8.396547
  H      -5.684299      3.889327      7.737773
  H      -5.273070      5.311320      5.021813
  H      -9.511303      2.265130      6.580736
  H      -9.733884      2.318969      2.004418
  H      -8.391197      3.333591      0.145824
  H      -6.399385      4.732924      0.690357
  H      -5.728920      5.094876      3.028338
  H      -0.646732      2.135885      3.388550
  H      -2.375836      2.154932      3.742938
  H      -0.617688     -0.180257      4.719398
  H      -1.915990     -1.652765      3.453841
  H      -5.936610      1.596680      2.258456
  H      -5.427900     -0.913043     -1.550442
  H      -3.737118     -2.575607     -2.343862
  H      -1.784334     -3.153923     -0.913682
  H      -1.498691     -2.106776      1.303877
  H      -2.740934     -0.863499      8.587014
  H      -3.735453     -0.167993      7.310171
  H      -4.111829      0.669239     10.250990
  H      -6.391864      0.322331      9.957630
  H      -5.757925     -1.942985      5.099107
  H     -10.241348     -1.084470      5.429696
  H     -11.715653     -0.029712      7.153404
  H     -10.719775      0.894024      9.243644
  H      -8.302387      0.766680      9.642969
  N      -3.886131      2.145809      5.981162
  N      -4.860460      1.681227      5.262993
  H      -7.649363      3.510029      7.158468
  H      -4.560019      1.191132      4.360811
  H      -5.645122      2.340782      5.155482
94
Coordinates from ORCA-job orca E -6255.922640928636
  N      -2.780816      4.454883      7.461829
  Mo     -2.437823      2.599702      6.873885
  N      -2.420879      1.197557      8.252280
  C      -1.342705      1.158781      9.239082
  C      -0.651000      2.512266      9.311026
  N      -0.493359      3.065304      7.941120
  C      -0.372302      4.543531      7.926076
  C      -1.730830      5.171477      8.191877
  C       0.588812      2.397728      7.176367
  C       0.306243      2.517076      5.686020
  N      -1.119274      2.297563      5.434480
  H      -1.696465      6.228326      7.871506
  H      -1.963310      5.185385      9.274644
  H      -0.029744      4.828632      6.921963
  H       0.382805      4.884417      8.655513
  H       0.915459      1.765400      5.154894
  H       0.619093      3.503103      5.291850
  H       0.577110      1.336494      7.458771
  H       1.573425      2.817190      7.445102
  H      -1.732457      0.908494     10.241831
  H      -0.628392      0.352922      8.978055
  H      -1.282785      3.214026      9.872027
  H       0.325213      2.446165      9.820878
  C      -4.013862      5.280550      7.392613
  C      -5.255276      4.565616      6.991975
  C      -5.808675      4.690891      5.744777
  C      -6.976097      4.045919      5.262311
  N      -7.827366      3.406781      6.162597
  C      -8.927627      2.704638      5.770290
  N      -9.293591      2.530905      4.538460
  C      -8.503335      3.130842      3.555866
  C      -8.858851      2.933097      2.214002
  C      -8.109806      3.499688      1.186524
  C      -6.987248      4.281963      1.493374
  C      -6.610722      4.487848      2.815477
  C      -7.352746      3.922026      3.875149
  C      -1.414193      1.766385      4.096854
  C      -1.392328      0.262618      4.085461
  C      -2.155695     -0.589827      3.376475
  C      -3.242438     -0.271434      2.435581
  N      -4.184982      0.602741      2.794780
  C      -5.195552      0.864029      1.921339
  N      -5.370549      0.335251      0.731130
  C      -4.432861     -0.576387      0.331402
  C      -4.568385     -1.187456     -0.937995
  C      -3.627528     -2.099554     -1.368310
  C      -2.517371     -2.430270     -0.555217
  C      -2.360884     -1.851507      0.687430
  C      -3.318452     -0.921104      1.163022
  C      -3.320208      0.038360      8.302276
  C      -4.426218      0.254787      9.287632
  C      -5.751885      0.055151      9.117318
  C      -6.438978     -0.444479      7.927063
  N      -5.730759     -1.065476      6.979488
  C      -6.383213     -1.467310      5.863403
  N      -7.671144     -1.369284      5.597557
  C      -8.436685     -0.780707      6.565520
  C      -9.835043     -0.683683      6.358499
  C     -10.639463     -0.098181      7.313187
  C     -10.074483      0.427067      8.498917
  C      -8.713101      0.352599      8.722232
  C      -7.860238     -0.266102      7.772117
  H      -3.827172      6.120321      6.697600
  H      -4.158920      5.727562      8.395872
  H      -5.683423      3.888224      7.737891
  H      -5.273402      5.310601      5.021944
  H      -9.512739      2.266717      6.582434
  H      -9.736530      2.319796      2.006235
  H      -8.392603      3.331607      0.146964
  H      -6.398297      4.727766      0.690593
  H      -5.727073      5.089897      3.028247
  H      -0.647150      2.135832      3.388314
  H      -2.376129      2.153435      3.743448
  H      -0.616350     -0.181167      4.718252
  H      -1.915170     -1.653709      3.452925
  H      -5.939684      1.591473      2.261846
  H      -5.427762     -0.912614     -1.550512
  H      -3.733947     -2.570700     -2.346664
  H      -1.779637     -3.147222     -0.917905
  H      -1.495498     -2.102522      1.301252
  H      -2.741769     -0.862645      8.589960
  H      -3.735134     -0.168313      7.311592
  H      -4.113274      0.671815     10.251380
  H      -6.393073      0.325354      9.957084
  H      -5.757580     -1.938964      5.098117
  H     -10.241324     -1.082199      5.428457
  H     -11.716467     -0.029866      7.152901
  H     -10.721433      0.892284      9.244252
  H      -8.304075      0.765922      9.643802
  N      -3.886066      2.145031      5.981469
  N      -4.860867      1.680328      5.264116
  H      -7.649282      3.510023      7.159484
  H      -4.560982      1.189176      4.362368
  H      -5.645558      2.339831      5.156652
94
Coordinates from ORCA-job orca E -6255.916099353325
  N      -2.764388      4.451073      7.452101
  Mo     -2.422641      2.602818      6.853375
  N      -2.425091      1.192045      8.224282
  C      -1.354602      1.139534      9.218062
  C      -0.652549      2.487352      9.300376
  N      -0.482258      3.048155      7.934787
  C      -0.356440      4.527357      7.928574
  C      -1.714267      5.161807      8.188668
  C       0.600237      2.378913      7.173190
  C       0.328777      2.512638      5.681529
  N      -1.097248      2.307385      5.421459
  H      -1.674537      6.219671      7.871773
  H      -1.952464      5.172881      9.270271
  H      -0.006355      4.816070      6.928204
  H       0.395839      4.860921      8.664257
  H       0.935412      1.760132      5.148156
  H       0.651089      3.498974      5.295915
  H       0.576534      1.315507      7.446634
  H       1.586997      2.787008      7.451432
  H      -1.753612      0.889580     10.217234
  H      -0.644910      0.328263      8.960710
  H      -1.283069      3.190820      9.860776
  H       0.319745      2.411592      9.816265
  C      -4.007414      5.263622      7.395419
  C      -5.240347      4.533166      6.994344
  C      -5.810677      4.668944      5.755300
  C      -6.968250      4.004282      5.276929
  N      -7.782136      3.313656      6.174857
  C      -8.872891      2.595372      5.782854
  N      -9.268018      2.461432      4.554855
  C      -8.515522      3.114223      3.575842
  C      -8.899947      2.956192      2.236750
  C      -8.181919      3.565669      1.211818
  C      -7.061420      4.350692      1.519044
  C      -6.658589      4.520275      2.838441
  C      -7.369951      3.912407      3.894862
  C      -1.391173      1.785908      4.079592
  C      -1.356790      0.281651      4.063993
  C      -2.116530     -0.578720      3.361197
  C      -3.205536     -0.278811      2.415158
  N      -4.177682      0.565010      2.768648
  C      -5.198317      0.779417      1.892327
  N      -5.349503      0.243576      0.702509
  C      -4.378204     -0.634830      0.307930
  C      -4.486013     -1.256018     -0.959052
  C      -3.510683     -2.136039     -1.379989
  C      -2.392499     -2.423090     -0.560955
  C      -2.263332     -1.833626      0.679770
  C      -3.256880     -0.936639      1.145798
  C      -3.349483      0.053261      8.270395
  C      -4.454055      0.299107      9.250290
  C      -5.783543      0.120432      9.089104
  C      -6.495382     -0.374417      7.912110
  N      -5.807191     -0.973333      6.936112
  C      -6.485277     -1.364054      5.831917
  N      -7.780467     -1.271947      5.600829
  C      -8.527196     -0.712691      6.601033
  C      -9.932967     -0.635507      6.437810
  C     -10.718251     -0.081354      7.426811
  C     -10.126779      0.429937      8.605762
  C      -8.758946      0.371937      8.788244
  C      -7.923828     -0.212384      7.800581
  H      -3.834783      6.111798      6.706917
  H      -4.152832      5.699231      8.404002
  H      -5.642489      3.828639      7.728909
  H      -5.299687      5.314360      5.037396
  H      -9.423545      2.107021      6.591223
  H      -9.773983      2.337614      2.029542
  H      -8.487238      3.429535      0.173917
  H      -6.494935      4.829545      0.719149
  H      -5.776094      5.124993      3.049791
  H      -0.631900      2.169096      3.369399
  H      -2.358505      2.166132      3.734357
  H      -0.573780     -0.153957      4.693814
  H      -1.865836     -1.639746      3.437707
  H      -5.958348      1.497378      2.218883
  H      -5.351104     -1.015482     -1.577805
  H      -3.595281     -2.614390     -2.357111
  H      -1.627178     -3.113171     -0.918634
  H      -1.392471     -2.044726      1.300868
  H      -2.795115     -0.860647      8.564924
  H      -3.761582     -0.147522      7.276226
  H      -4.131968      0.719613     10.209743
  H      -6.411793      0.407408      9.932523
  H      -5.875762     -1.808843      5.037749
  H     -10.359761     -1.021655      5.511796
  H     -11.800356     -0.026824      7.299090
  H     -10.758582      0.869687      9.378899
  H      -8.330124      0.773251      9.705577
  N      -3.864098      2.160559      5.943219
  N      -4.823612      1.687621      5.211911
  H      -7.621507      3.409581      7.092296
  H      -4.510956      1.174155      4.328799
  H      -5.611596      2.339027      5.089678
94
Coordinates from ORCA-job orca E -6255.922285180810
  N      -2.763173      4.457778      7.451833
  Mo     -2.423431      2.604860      6.860553
  N      -2.426196      1.201032      8.237038
  C      -1.355137      1.154980      9.231307
  C      -0.653593      2.503909      9.307554
  N      -0.483533      3.057356      7.939043
  C      -0.355624      4.535309      7.924712
  C      -1.712465      5.170986      8.183871
  C       0.598481      2.382724      7.180283
  C       0.326707      2.506449      5.688207
  N      -1.099106      2.299993      5.427569
  H      -1.671763      6.227162      7.861740
  H      -1.949032      5.187783      9.265765
  H      -0.006215      4.818516      6.922456
  H       0.397379      4.872608      8.657982
  H       0.933294      1.750836      5.159511
  H       0.650120      3.490482      5.297518
  H       0.575269      1.321082      7.460674
  H       1.584945      2.793034      7.456253
  H      -1.753749      0.908691     10.231518
  H      -0.645036      0.343382      8.976506
  H      -1.283698      3.209945      9.865087
  H       0.318915      2.430261      9.823360
  C      -4.001486      5.275324      7.391815
  C      -5.237131      4.548858      6.994238
  C      -5.803918      4.677952      5.753355
  C      -6.964800      4.017312      5.276040
  N      -7.797187      3.357336      6.178800
  C      -8.890680      2.641876      5.791644
  N      -9.268158      2.475561      4.562324
  C      -8.495122      3.093158      3.577059
  C      -8.860034      2.899660      2.237150
  C      -8.123692      3.477269      1.206660
  C      -7.004510      4.266350      1.508566
  C      -6.620217      4.470253      2.828593
  C      -7.350003      3.894546      3.891213
  C      -1.391988      1.775372      4.086972
  C      -1.367572      0.271741      4.070571
  C      -2.137037     -0.579144      3.366847
  C      -3.227478     -0.262153      2.429042
  N      -4.180563      0.598365      2.793108
  C      -5.199195      0.844720      1.924049
  N      -5.369836      0.317852      0.732648
  C      -4.419808     -0.578504      0.326996
  C      -4.549263     -1.188160     -0.943688
  C      -3.596381     -2.085978     -1.377792
  C      -2.479891     -2.403398     -0.567828
  C      -2.329401     -1.825710      0.676001
  C      -3.299160     -0.909882      1.155198
  C      -3.345382      0.057436      8.288368
  C      -4.455399      0.303062      9.262513
  C      -5.782957      0.116290      9.091698
  C      -6.478090     -0.396339      7.911920
  N      -5.774569     -1.011050      6.957112
  C      -6.435724     -1.422854      5.850078
  N      -7.727593     -1.339473      5.598887
  C      -8.488977     -0.760765      6.576027
  C      -9.891451     -0.685428      6.387712
  C     -10.692026     -0.110450      7.352081
  C     -10.119288      0.424428      8.529766
  C      -8.754411      0.368818      8.736090
  C      -7.904364     -0.237003      7.774891
  H      -3.825285      6.119302      6.699229
  H      -4.144956      5.716362      8.398097
  H      -5.644320      3.851776      7.733686
  H      -5.285361      5.312198      5.030795
  H      -9.459892      2.186672      6.605522
  H      -9.734059      2.279899      2.033323
  H      -8.413778      3.312614      0.168520
  H      -6.424996      4.720298      0.703442
  H      -5.739061      5.077435      3.037547
  H      -0.627838      2.152007      3.378941
  H      -2.356054      2.160785      3.737614
  H      -0.587874     -0.173265      4.697848
  H      -1.896765     -1.643189      3.440130
  H      -5.949676      1.565330      2.266448
  H      -5.413373     -0.924213     -1.554320
  H      -3.698106     -2.556047     -2.357200
  H      -1.732744     -3.108525     -0.934392
  H      -1.459907     -2.063783      1.289201
  H      -2.785929     -0.851159      8.589783
  H      -3.754866     -0.151414      7.295250
  H      -4.142114      0.731623     10.221170
  H      -6.420737      0.408025      9.926604
  H      -5.814039     -1.885625      5.076350
  H     -10.303614     -1.090157      5.462950
  H     -11.771826     -0.057700      7.205608
  H     -10.763115      0.881200      9.282909
  H      -8.340402      0.788743      9.652291
  N      -3.868702      2.161686      5.957667
  N      -4.841278      1.703976      5.235545
  H      -7.570254      3.473756      7.164677
  H      -4.545097      1.185620      4.348013
  H      -5.622783      2.365845      5.121711
94
Coordinates from ORCA-job orca E -6255.893052501762
  N      -2.772639      4.457025      7.465844
  Mo     -2.440806      2.601413      6.873269
  N      -2.425352      1.200076      8.251104
  C      -1.345748      1.160613      9.235700
  C      -0.647492      2.511902      9.302314
  N      -0.490354      3.062372      7.930913
  C      -0.363130      4.539825      7.913839
  C      -1.717609      5.173164      8.187005
  C       0.585956      2.387457      7.164968
  C       0.300381      2.507607      5.675364
  N      -1.127525      2.298919      5.429155
  H      -1.681348      6.228452      7.861914
  H      -1.943677      5.192822      9.271189
  H      -0.024978      4.822277      6.907428
  H       0.397502      4.878318      8.638647
  H       0.902498      1.750475      5.143793
  H       0.619404      3.490351      5.278008
  H       0.567705      1.326579      7.448122
  H       1.574012      2.800332      7.431039
  H      -1.734688      0.916682     10.240598
  H      -0.635222      0.350790      8.977251
  H      -1.274610      3.217196      9.863895
  H       0.329826      2.442082      9.809725
  C      -4.004436      5.281632      7.405095
  C      -5.242906      4.564049      7.003688
  C      -5.790212      4.698930      5.753597
  C      -6.949472      4.048568      5.261307
  N      -7.799202      3.425059      6.168064
  C      -8.900525      2.719528      5.787496
  N      -9.264039      2.526482      4.558217
  C      -8.469582      3.105965      3.566962
  C      -8.821600      2.884413      2.227975
  C      -8.065302      3.426489      1.192247
  C      -6.938167      4.206784      1.487133
  C      -6.565607      4.437615      2.806451
  C      -7.317656      3.899814      3.874441
  C      -1.423452      1.772968      4.089535
  C      -1.392324      0.270339      4.072324
  C      -2.158318     -0.580682      3.366693
  C      -3.248521     -0.259872      2.431256
  N      -4.191782      0.607728      2.799755
  C      -5.208049      0.872050      1.934084
  N      -5.387363      0.348233      0.742074
  C      -4.444478     -0.553930      0.330488
  C      -4.578684     -1.154779     -0.943713
  C      -3.631531     -2.055859     -1.384118
  C      -2.516751     -2.385782     -0.577047
  C      -2.361595     -1.816507      0.670025
  C      -3.324893     -0.898411      1.154711
  C      -3.338129      0.052750      8.310962
  C      -4.443809      0.298086      9.288782
  C      -5.770830      0.110266      9.117185
  C      -6.455256     -0.404161      7.932900
  N      -5.740927     -1.027350      6.991100
  C      -6.386988     -1.438540      5.874700
  N      -7.674827     -1.350397      5.605215
  C      -8.446416     -0.760841      6.567806
  C      -9.844132     -0.676396      6.355967
  C     -10.656113     -0.092513      7.304856
  C     -10.099379      0.441945      8.490326
  C      -8.738156      0.378133      8.719261
  C      -7.877438     -0.237137      7.774388
  H      -3.821913      6.122543      6.710312
  H      -4.148267      5.727572      8.409041
  H      -5.663377      3.873425      7.745217
  H      -5.251386      5.322459      5.037751
  H      -9.488943      2.299409      6.604807
  H      -9.701534      2.271162      2.029123
  H      -8.346016      3.240555      0.155236
  H      -6.341991      4.630551      0.677919
  H      -5.677044      5.034999      3.010124
  H      -0.662184      2.153241      3.381080
  H      -2.390479      2.154131      3.741818
  H      -0.612846     -0.172872      4.701331
  H      -1.921176     -1.646085      3.441736
  H      -5.957335      1.588204      2.288318
  H      -5.441435     -0.881212     -1.552080
  H      -3.736426     -2.518512     -2.366576
  H      -1.774848     -3.094081     -0.948090
  H      -1.494321     -2.063944      1.283077
  H      -2.773284     -0.852562      8.612400
  H      -3.750292     -0.159941      7.320095
  H      -4.129085      0.730069     10.245276
  H      -6.412445      0.403732      9.948914
  H      -5.757749     -1.920473      5.118826
  H     -10.244116     -1.082106      5.426384
  H     -11.732959     -0.032793      7.140146
  H     -10.752589      0.904717      9.231696
  H      -8.336051      0.797010      9.641559
  N      -3.894741      2.151869      5.985832
  N      -4.870622      1.686576      5.270602
  H      -7.820511      3.069693      7.261065
  H      -4.566714      1.177222      4.378323
  H      -5.660761      2.340530      5.167483
94
Coordinates from ORCA-job orca E -6255.922253625224
  N      -2.755032      4.465575      7.453271
  Mo     -2.425899      2.611894      6.856267
  N      -2.431115      1.207545      8.233419
  C      -1.360222      1.156037      9.226815
  C      -0.653397      2.500547      9.303229
  N      -0.483042      3.053191      7.935170
  C      -0.347376      4.530953      7.922871
  C      -1.700418      5.172983      8.184845
  C       0.595199      2.375456      7.174123
  C       0.322564      2.500264      5.681551
  N      -1.104494      2.299475      5.422631
  H      -1.655740      6.229407      7.864249
  H      -1.934701      5.189447      9.267266
  H       0.001382      4.813927      6.920303
  H       0.408876      4.862883      8.655245
  H       0.924725      1.739867      5.154667
  H       0.650774      3.481396      5.287649
  H       0.568747      1.313793      7.453836
  H       1.583505      2.781935      7.449116
  H      -1.759438      0.911872     10.227472
  H      -0.653951      0.341311      8.971687
  H      -1.280234      3.208656      9.861706
  H       0.319414      2.422929      9.818016
  C      -3.988899      5.291696      7.392449
  C      -5.230957      4.574611      6.992673
  C      -5.801102      4.706641      5.755205
  C      -6.966933      4.041450      5.289767
  N      -7.794249      3.377888      6.201063
  C      -8.893923      2.668599      5.815804
  N      -9.278093      2.504416      4.588307
  C      -8.508482      3.118611      3.599082
  C      -8.882086      2.927125      2.261225
  C      -8.151831      3.505411      1.226742
  C      -7.029641      4.292327      1.522403
  C      -6.636313      4.493401      2.840421
  C      -7.361080      3.918242      3.907245
  C      -1.397039      1.770788      4.083084
  C      -1.364745      0.266939      4.071838
  C      -2.125891     -0.592948      3.370054
  C      -3.222022     -0.289312      2.434737
  N      -4.178746      0.565175      2.801401
  C      -5.199700      0.809087      1.934683
  N      -5.372066      0.278587      0.744960
  C      -4.416106     -0.609931      0.335397
  C      -4.543410     -1.217114     -0.936594
  C      -3.583437     -2.104887     -1.375861
  C      -2.462229     -2.414788     -0.569772
  C      -2.313443     -1.839216      0.675242
  C      -3.290216     -0.933894      1.159553
  C      -3.349027      0.063323      8.286868
  C      -4.459357      0.306341      9.260658
  C      -5.785853      0.112903      9.088768
  C      -6.472832     -0.407668      7.908017
  N      -5.761548     -1.028704      6.962708
  C      -6.412713     -1.445519      5.851586
  N      -7.702882     -1.365578      5.590550
  C      -8.471738     -0.779796      6.557729
  C      -9.871949     -0.703677      6.356077
  C     -10.680554     -0.123100      7.310139
  C     -10.118241      0.416499      8.490642
  C      -8.755086      0.361594      8.709267
  C      -7.897321     -0.249833      7.758854
  H      -3.806942      6.135951      6.701612
  H      -4.131234      5.732640      8.398861
  H      -5.646318      3.883386      7.730039
  H      -5.285294      5.338099      5.028714
  H      -9.462953      2.216303      6.630725
  H      -9.757882      2.308164      2.062320
  H      -8.448913      3.342859      0.190316
  H      -6.453433      4.745044      0.714318
  H      -5.751893      5.097389      3.043929
  H      -0.633066      2.147445      3.375163
  H      -2.362139      2.152287      3.731697
  H      -0.583921     -0.170372      4.703190
  H      -1.879261     -1.655411      3.449942
  H      -5.960059      1.514615      2.285861
  H      -5.411332     -0.958987     -1.544327
  H      -3.683066     -2.572381     -2.356663
  H      -1.710180     -3.112703     -0.940096
  H      -1.440684     -2.071931      1.285976
  H      -2.786826     -0.842583      8.591268
  H      -3.756992     -0.149397      7.294536
  H      -4.147831      0.738318     10.218271
  H      -6.427236      0.403316      9.921563
  H      -5.785214     -1.921384      5.090180
  H     -10.276320     -1.113403      5.430109
  H     -11.758929     -0.070118      7.153450
  H     -10.768671      0.876368      9.236239
  H      -8.348877      0.784220      9.627859
  N      -3.877416      2.182763      5.956814
  N      -4.861504      1.743854      5.239546
  H      -7.630882      3.457003      7.201422
  H      -4.576982      1.241816      4.338648
  H      -5.636319      2.416286      5.142161
94
Coordinates from ORCA-job orca E -6255.917420084501
  N      -2.788382      4.420740      7.419565
  Mo     -2.402594      2.562486      6.869621
  N      -2.402978      1.188845      8.277166
  C      -1.346847      1.180605      9.288102
  C      -0.672520      2.543563      9.349312
  N      -0.490585      3.071602      7.972996
  C      -0.388916      4.550945      7.929756
  C      -1.761685      5.165475      8.155137
  C       0.615599      2.397169      7.247776
  C       0.369773      2.484239      5.748723
  N      -1.048707      2.256488      5.466081
  H      -1.735101      6.216374      7.814861
  H      -2.015504      5.197197      9.232761
  H      -0.028806      4.820521      6.927535
  H       0.345637      4.916755      8.667992
  H       0.995725      1.727272      5.245292
  H       0.687311      3.465291      5.346057
  H       0.603599      1.341644      7.550948
  H       1.590492      2.828855      7.532214
  H      -1.756996      0.946493     10.286543
  H      -0.618459      0.377158      9.060157
  H      -1.325028      3.248423      9.882109
  H       0.292569      2.499028      9.882186
  C      -4.036609      5.224218      7.323579
  C      -5.261996      4.487667      6.910842
  C      -5.811958      4.604890      5.661774
  C      -6.974623      3.949634      5.175402
  N      -7.848181      3.324776      6.067337
  C      -8.941704      2.619827      5.659298
  N      -9.282389      2.428846      4.423135
  C      -8.469920      3.012246      3.449877
  C      -8.796736      2.795324      2.103669
  C      -8.023534      3.343952      1.084680
  C      -6.905442      4.127446      1.404660
  C      -6.558140      4.353183      2.731279
  C      -7.325500      3.806745      3.783026
  C      -1.327709      1.749983      4.116142
  C      -1.382538      0.248499      4.086618
  C      -2.197179     -0.547870      3.370156
  C      -3.263547     -0.152083      2.433278
  N      -4.147299      0.781890      2.795629
  C      -5.139360      1.108830      1.922320
  N      -5.347544      0.598042      0.729859
  C      -4.469730     -0.369173      0.325942
  C      -4.642598     -0.963069     -0.947081
  C      -3.761212     -1.930660     -1.381971
  C      -2.675204     -2.336098     -0.570078
  C      -2.483670     -1.775889      0.676162
  C      -3.380508     -0.788552      1.156529
  C      -3.307854      0.034678      8.344992
  C      -4.415650      0.275737      9.323424
  C      -5.744169      0.086072      9.160063
  C      -6.448661     -0.406900      7.977079
  N      -5.753486     -0.999615      7.002298
  C      -6.424178     -1.384703      5.891264
  N      -7.717691     -1.291179      5.651413
  C      -8.470178     -0.734807      6.648079
  C      -9.873479     -0.647721      6.470909
  C     -10.665357     -0.097497      7.456636
  C     -10.082891      0.401166      8.645377
  C      -8.716527      0.337377      8.839519
  C      -7.875419     -0.244084      7.855780
  H      -3.853975      6.062088      6.625358
  H      -4.203432      5.676118      8.321244
  H      -5.683460      3.799293      7.650091
  H      -5.282888      5.231462      4.940308
  H      -9.546579      2.196144      6.464751
  H      -9.671551      2.181499      1.886036
  H      -8.284101      3.161250      0.041718
  H      -6.297150      4.559106      0.608511
  H      -5.676986      4.955270      2.954317
  H      -0.531542      2.095083      3.427441
  H      -2.264621      2.181707      3.748241
  H      -0.637464     -0.245559      4.719264
  H      -2.024252     -1.625370      3.435549
  H      -5.833095      1.884283      2.263499
  H      -5.481859     -0.630647     -1.558934
  H      -3.896325     -2.388379     -2.363223
  H      -1.984116     -3.096155     -0.936870
  H      -1.636595     -2.084327      1.289326
  H      -2.735813     -0.863317      8.654356
  H      -3.718946     -0.190351      7.356476
  H      -4.098562      0.701843     10.281882
  H      -6.376423      0.366771     10.002995
  H      -5.808051     -1.825300      5.100301
  H     -10.293614     -1.026223      5.538642
  H     -11.745926     -0.037078      7.319294
  H     -10.720013      0.838375      9.415672
  H      -8.294459      0.730241      9.764020
  N      -3.818656      2.067581      5.948921
  N      -4.763584      1.567823      5.219061
  H      -7.557639      3.341265      7.055535
  H      -4.436834      1.027205      4.357958
  H      -5.558901      2.206490      5.068491
94
Coordinates from ORCA-job orca E -6255.921808881086
  N      -2.796852      4.432144      7.458757
  Mo     -2.438146      2.580008      6.868382
  N      -2.413966      1.180916      8.249376
  C      -1.335996      1.150972      9.236771
  C      -0.653299      2.509846      9.307144
  N      -0.498337      3.061618      7.936363
  C      -0.388231      4.540360      7.917791
  C      -1.751251      5.157438      8.185880
  C       0.588305      2.398001      7.174576
  C       0.307133      2.510416      5.683588
  N      -1.116876      2.282901      5.429921
  H      -1.725795      6.214271      7.864614
  H      -1.981294      5.170503      9.269240
  H      -0.049371      4.826298      6.912642
  H       0.365009      4.888388      8.645726
  H       0.921436      1.760398      5.156072
  H       0.615452      3.496865      5.286984
  H       0.581823      1.337568      7.460135
  H       1.570292      2.823566      7.443287
  H      -1.724803      0.900108     10.239755
  H      -0.616079      0.349345      8.977947
  H      -1.290274      3.208117      9.866652
  H       0.322976      2.451071      9.817935
  C      -4.038935      5.246259      7.403519
  C      -5.274132      4.525850      6.995592
  C      -5.837888      4.679071      5.756125
  C      -6.998410      4.030918      5.259477
  N      -7.827476      3.336290      6.137492
  C      -8.908967      2.619041      5.721421
  N      -9.277866      2.482685      4.486287
  C      -8.511012      3.142203      3.524900
  C      -8.869756      2.989090      2.178017
  C      -8.144555      3.618992      1.170611
  C      -7.043022      4.420489      1.503118
  C      -6.663121      4.582314      2.830300
  C      -7.381877      3.952850      3.870490
  C      -1.407898      1.764729      4.085560
  C      -1.393311      0.261075      4.065519
  C      -2.150926     -0.590509      3.349029
  C      -3.221816     -0.281124      2.386353
  N      -4.176565      0.589982      2.718395
  C      -5.178860      0.827441      1.828654
  N      -5.330612      0.282705      0.642363
  C      -4.376705     -0.622854      0.267906
  C      -4.485620     -1.251410     -0.995498
  C      -3.530614     -2.162063     -1.397246
  C      -2.433427     -2.475358     -0.559901
  C      -2.303243     -1.879326      0.677566
  C      -3.273769     -0.947833      1.122110
  C      -3.317524      0.025558      8.309386
  C      -4.414341      0.250756      9.303271
  C      -5.744068      0.065967      9.145679
  C      -6.451374     -0.411443      7.958223
  N      -5.758285     -1.004938      6.982144
  C      -6.428882     -1.379550      5.867393
  N      -7.720763     -1.273708      5.624290
  C      -8.470635     -0.712916      6.620254
  C      -9.871732     -0.609773      6.437088
  C     -10.661726     -0.054712      7.421392
  C     -10.079260      0.432241      8.614983
  C      -8.714484      0.352175      8.815321
  C      -7.875667     -0.234457      7.832969
  H      -3.862920      6.096855      6.719108
  H      -4.185714      5.678870      8.412743
  H      -5.689917      3.824170      7.728015
  H      -5.319865      5.331382      5.050111
  H      -9.477170      2.135013      6.517732
  H      -9.731208      2.360065      1.950269
  H      -8.429875      3.486029      0.126661
  H      -6.472807      4.915925      0.716051
  H      -5.795886      5.200612      3.062428
  H      -0.632276      2.133916      3.386403
  H      -2.364405      2.160507      3.727056
  H      -0.624565     -0.187107      4.704074
  H      -1.911286     -1.654234      3.432303
  H      -5.939999      1.544643      2.154172
  H      -5.336525     -0.991695     -1.626193
  H      -3.616545     -2.646865     -2.370918
  H      -1.685321     -3.192874     -0.899477
  H      -1.449437     -2.117037      1.312847
  H      -2.741652     -0.877606      8.595962
  H      -3.739735     -0.181726      7.321235
  H      -4.088543      0.662383     10.265058
  H      -6.372433      0.337853      9.994548
  H      -5.814720     -1.826947      5.078806
  H     -10.291829     -0.979853      5.501447
  H     -11.740930      0.018508      7.279295
  H     -10.715032      0.873453      9.384126
  H      -8.292222      0.736248      9.743616
  N      -3.882868      2.113392      5.977174
  N      -4.854287      1.639123      5.264792
  H      -7.642391      3.438124      7.131136
  H      -4.551673      1.111717      4.385891
  H      -5.638880      2.295814      5.135455
94
Coordinates from ORCA-job orca E -6255.920844592102
  N      -2.739248      4.479450      7.459623
  Mo     -2.418510      2.627601      6.852832
  N      -2.429659      1.212232      8.218882
  C      -1.361499      1.150310      9.214662
  C      -0.650270      2.491516      9.302194
  N      -0.475079      3.052875      7.937992
  C      -0.332905      4.530331      7.935779
  C      -1.683217      5.177273      8.198744
  C       0.602287      2.379452      7.172811
  C       0.330595      2.515360      5.680598
  N      -1.096111      2.314453      5.420721
  H      -1.632871      6.235740      7.885799
  H      -1.920482      5.187251      9.280561
  H       0.018732      4.817863      6.935518
  H       0.423805      4.854063      8.671392
  H       0.932439      1.756623      5.150743
  H       0.659288      3.498097      5.291030
  H       0.574760      1.315864      7.444795
  H       1.591020      2.782630      7.450924
  H      -1.763259      0.898991     10.212458
  H      -0.656605      0.336034      8.954479
  H      -1.276115      3.197804      9.864002
  H       0.321126      2.407249      9.818579
  C      -3.968170      5.312521      7.399400
  C      -5.214586      4.606571      6.993023
  C      -5.779161      4.744571      5.752509
  C      -6.956214      4.098640      5.294038
  N      -7.796983      3.483793      6.222590
  C      -8.917415      2.795162      5.863601
  N      -9.309486      2.607107      4.642164
  C      -8.528593      3.177197      3.634052
  C      -8.915107      2.964690      2.303050
  C      -8.180262      3.505517      1.251628
  C      -7.041048      4.276734      1.522817
  C      -6.633924      4.497460      2.833454
  C      -7.361184      3.957851      3.916762
  C      -1.384768      1.787770      4.080614
  C      -1.332668      0.283598      4.076036
  C      -2.087515     -0.593752      3.390547
  C      -3.212387     -0.312004      2.486556
  N      -4.171571      0.522871      2.888320
  C      -5.222035      0.751036      2.053652
  N      -5.417197      0.227184      0.863945
  C      -4.459597     -0.644100      0.421907
  C      -4.613379     -1.246700     -0.849333
  C      -3.652078     -2.116476     -1.320754
  C      -2.503078     -2.411671     -0.549065
  C      -2.328034     -1.839811      0.694331
  C      -3.305587     -0.953709      1.211528
  C      -3.349988      0.068884      8.260735
  C      -4.470129      0.310310      9.223276
  C      -5.793649      0.107477      9.038563
  C      -6.462804     -0.443765      7.860656
  N      -5.738050     -1.099964      6.949774
  C      -6.372479     -1.560111      5.846211
  N      -7.658440     -1.491187      5.563021
  C      -8.441787     -0.869783      6.495747
  C      -9.839553     -0.808012      6.273003
  C     -10.662971     -0.194338      7.193188
  C     -10.118402      0.393345      8.358957
  C      -8.758366      0.351182      8.598528
  C      -7.885382     -0.293199      7.684276
  H      -3.777895      6.158673      6.713018
  H      -4.110697      5.750252      8.407344
  H      -5.641558      3.918546      7.728101
  H      -5.253129      5.365108      5.024181
  H      -9.498278      2.386856      6.694716
  H      -9.805864      2.361318      2.123454
  H      -8.488318      3.327780      0.220893
  H      -6.462619      4.702140      0.701617
  H      -5.737081      5.089255      3.017493
  H      -0.621201      2.167282      3.373868
  H      -2.351984      2.162359      3.726927
  H      -0.535251     -0.136922      4.698194
  H      -1.816762     -1.650500      3.465890
  H      -5.976035      1.452620      2.423562
  H      -5.502332     -0.999520     -1.430600
  H      -3.772025     -2.580193     -2.301107
  H      -1.750283     -3.094612     -0.945003
  H      -1.433651     -2.059632      1.277769
  H      -2.790257     -0.838078      8.566626
  H      -3.749967     -0.140529      7.264757
  H      -4.170106      0.748742     10.181662
  H      -6.446705      0.406494      9.858932
  H      -5.733602     -2.064586      5.113311
  H     -10.229881     -1.254821      5.358257
  H     -11.739368     -0.151618      7.020155
  H     -10.780444      0.878973      9.077435
  H      -8.366191      0.808900      9.506171
  N      -3.874810      2.215360      5.951855
  N      -4.869192      1.797244      5.231674
  H      -7.612182      3.547677      7.218683
  H      -4.595201      1.326249      4.317858
  H      -5.631511      2.483720      5.145904
94
Coordinates from ORCA-job orca E -6255.922338892186
  N      -2.751645      4.470282      7.452099
  Mo     -2.425930      2.608913      6.875860
  N      -2.425692      1.218240      8.266572
  C      -1.353745      1.179943      9.259690
  C      -0.647961      2.526515      9.319542
  N      -0.480061      3.062443      7.944229
  C      -0.342625      4.539472      7.913438
  C      -1.694314      5.185296      8.172493
  C       0.595532      2.374114      7.188583
  C       0.319031      2.481810      5.695609
  N      -1.109065      2.281111      5.442063
  H      -1.649587      6.237873      7.839567
  H      -1.925657      5.214644      9.255242
  H       0.002779      4.809755      6.906216
  H       0.416485      4.879526      8.639088
  H       0.918314      1.714474      5.175454
  H       0.647898      3.458068      5.290454
  H       0.569659      1.315893      7.481029
  H       1.584872      2.783328      7.455657
  H      -1.751390      0.945655     10.263240
  H      -0.646205      0.363812      9.012485
  H      -1.274548      3.240836      9.870329
  H       0.325763      2.456023      9.833584
  C      -3.980201      5.301916      7.380292
  C      -5.225443      4.590655      6.983760
  C      -5.785818      4.717956      5.739919
  C      -6.952969      4.064172      5.266392
  N      -7.794906      3.423759      6.174635
  C      -8.895903      2.717400      5.791245
  N      -9.267943      2.535727      4.562711
  C      -8.483853      3.131230      3.572750
  C      -8.844710      2.923804      2.233805
  C      -8.102226      3.486570      1.199556
  C      -6.980724      4.274147      1.496405
  C      -6.599041      4.489787      2.815436
  C      -7.335143      3.928985      3.881959
  C      -1.409127      1.760082      4.100941
  C      -1.413546      0.256496      4.087039
  C      -2.190407     -0.583151      3.378384
  C      -3.270435     -0.250082      2.433936
  N      -4.201225      0.638270      2.788552
  C      -5.207448      0.907229      1.911820
  N      -5.387231      0.375937      0.723302
  C      -4.457547     -0.545260      0.326816
  C      -4.594381     -1.155556     -0.942750
  C      -3.660151     -2.076342     -1.369348
  C      -2.555867     -2.417158     -0.552553
  C      -2.398521     -1.839363      0.690442
  C      -3.349251     -0.900084      1.161889
  C      -3.335101      0.067040      8.323772
  C      -4.455730      0.307959      9.286364
  C      -5.778326      0.096105      9.104878
  C      -6.447273     -0.448335      7.923835
  N      -5.720755     -1.084675      7.000431
  C      -6.355484     -1.528772      5.890357
  N      -7.642512     -1.460791      5.610932
  C      -8.426963     -0.861115      6.556760
  C      -9.825191     -0.799195      6.337012
  C     -10.649289     -0.206572      7.270192
  C     -10.105029      0.359954      8.446428
  C      -8.744172      0.320281      8.681712
  C      -7.870635     -0.302919      7.753706
  H      -3.790535      6.137535      6.681095
  H      -4.122308      5.754613      8.381511
  H      -5.653540      3.913624      7.729440
  H      -5.255979      5.336949      5.012792
  H      -9.476215      2.283611      6.608637
  H      -9.721213      2.306116      2.034152
  H      -8.389952      3.312460      0.162321
  H      -6.396004      4.716239      0.688513
  H      -5.715106      5.094315      3.019761
  H      -0.632915      2.118657      3.396952
  H      -2.363158      2.164785      3.745368
  H      -0.646741     -0.200285      4.721907
  H      -1.970186     -1.651320      3.458549
  H      -5.945581      1.641931      2.250317
  H      -5.448823     -0.873173     -1.558737
  H      -3.767091     -2.546173     -2.348292
  H      -1.823594     -3.140869     -0.912906
  H      -1.537961     -2.096251      1.308702
  H      -2.767311     -0.831788      8.638480
  H      -3.734537     -0.156563      7.330429
  H      -4.156945      0.752077     10.242475
  H      -6.431192      0.387201      9.928450
  H      -5.714551     -2.011975      5.144991
  H     -10.215613     -1.230536      5.414844
  H     -11.726155     -0.165115      7.100109
  H     -10.767743      0.828488      9.175657
  H      -8.351822      0.762785      9.596936
  N      -3.880492      2.167703      5.986912
  N      -4.867036      1.716728      5.277323
  H      -7.666252      3.595916      7.172723
  H      -4.577660      1.213268      4.385136
  H      -5.637405      2.391411      5.161240
94
Coordinates from ORCA-job orca E -6255.920068649833
  N      -2.821314      4.414295      7.472115
  Mo     -2.443306      2.568679      6.870831
  N      -2.394237      1.162554      8.243818
  C      -1.310892      1.140094      9.225586
  C      -0.643148      2.506695      9.298702
  N      -0.503356      3.068245      7.930366
  C      -0.410920      4.547970      7.919846
  C      -1.779772      5.147055      8.198244
  C       0.587300      2.423377      7.157844
  C       0.294991      2.541051      5.669660
  N      -1.127261      2.295358      5.423459
  H      -1.768039      6.205886      7.882788
  H      -2.004606      5.151499      9.282707
  H      -0.080674      4.843758      6.914699
  H       0.341879      4.900797      8.645892
  H       0.915696      1.802554      5.133474
  H       0.587526      3.534081      5.277709
  H       0.597602      1.361303      7.437212
  H       1.565038      2.861111      7.422556
  H      -1.692393      0.880953     10.229237
  H      -0.583786      0.347119      8.959964
  H      -1.284815      3.194652      9.865650
  H       0.336769      2.456822      9.803321
  C      -4.069862      5.220916      7.427195
  C      -5.307195      4.500175      7.025893
  C      -5.882383      4.665460      5.792490
  C      -7.057673      4.046087      5.291159
  N      -7.922662      3.380251      6.158512
  C      -9.019223      2.695065      5.725091
  N      -9.372572      2.566998      4.484275
  C      -8.577807      3.211131      3.535098
  C      -8.925313      3.075177      2.183463
  C      -8.171740      3.690426      1.188007
  C      -7.052121      4.458822      1.537752
  C      -6.682401      4.601445      2.869964
  C      -7.429739      3.986190      3.898151
  C      -1.422171      1.762824      4.085035
  C      -1.366678      0.260630      4.063592
  C      -2.111163     -0.609278      3.354589
  C      -3.206819     -0.325962      2.410267
  N      -4.182596      0.515042      2.761428
  C      -5.206016      0.724694      1.888660
  N      -5.361727      0.179226      0.703357
  C      -4.387039     -0.695012      0.309486
  C      -4.498642     -1.321832     -0.954665
  C      -3.523261     -2.200757     -1.377213
  C      -2.402244     -2.482679     -0.560588
  C      -2.268756     -1.887870      0.677133
  C      -3.259944     -0.989004      1.143596
  C      -3.285351     -0.002054      8.300699
  C      -4.385102      0.218645      9.292774
  C      -5.713886      0.032706      9.132043
  C      -6.417450     -0.444867      7.942998
  N      -5.727845     -1.069339      6.984007
  C      -6.395080     -1.441475      5.866347
  N      -7.680270     -1.301779      5.604683
  C      -8.425942     -0.703329      6.581667
  C      -9.818990     -0.549298      6.373384
  C     -10.602720      0.051808      7.335364
  C     -10.021599      0.533781      8.531522
  C      -8.664290      0.405932      8.755147
  C      -7.832948     -0.226393      7.795365
  H      -3.902338      6.075647      6.745772
  H      -4.210784      5.648569      8.439326
  H      -5.717394      3.796576      7.759342
  H      -5.359576      5.316932      5.088664
  H      -9.610413      2.223657      6.512269
  H      -9.800940      2.471227      1.942405
  H      -8.448458      3.570883      0.140124
  H      -6.459336      4.942501      0.760069
  H      -5.800400      5.193306      3.115768
  H      -0.668177      2.152810      3.373540
  H      -2.394804      2.129682      3.740204
  H      -0.575781     -0.167062      4.689017
  H      -1.841381     -1.666140      3.431715
  H      -5.985068      1.415391      2.230358
  H      -5.368211     -1.086110     -1.569156
  H      -3.611177     -2.684065     -2.351458
  H      -1.638133     -3.174978     -0.916443
  H      -1.395992     -2.101735      1.294756
  H      -2.703690     -0.901083      8.587928
  H      -3.704252     -0.211354      7.311453
  H      -4.063266      0.638632     10.252256
  H      -6.345502      0.311848      9.976299
  H      -5.784058     -1.917705      5.092418
  H     -10.237855     -0.917932      5.436510
  H     -11.675886      0.163908      7.174200
  H     -10.652437      1.010390      9.283546
  H      -8.241738      0.790326      9.683227
  N      -3.882083      2.084775      5.980489
  N      -4.842071      1.591671      5.264740
  H      -7.594919      3.327877      7.138844
  H      -4.524263      1.113722      4.363742
  H      -5.648865      2.225909      5.156688
94
Coordinates from ORCA-job orca E -6255.922580984755
  N      -2.781745      4.448840      7.458084
  Mo     -2.435550      2.594980      6.868232
  N      -2.419800      1.192536      8.246736
  C      -1.343933      1.154212      9.235715
  C      -0.653533      2.508165      9.309733
  N      -0.493946      3.061747      7.940566
  C      -0.374317      4.540219      7.925929
  C      -1.733924      5.166577      8.190006
  C       0.590390      2.395298      7.178030
  C       0.311042      2.514089      5.687158
  N      -1.113578      2.292654      5.432369
  H      -1.700332      6.223590      7.870107
  H      -1.968046      5.179913      9.272426
  H      -0.030700      4.825765      6.922312
  H       0.379383      4.881722      8.656511
  H       0.922295      1.762631      5.158032
  H       0.623630      3.500260      5.293241
  H       0.579428      1.334063      7.460364
  H       1.574031      2.815846      7.448536
  H      -1.736152      0.903994     10.237549
  H      -0.628408      0.348726      8.976812
  H      -1.287161      3.209016      9.869764
  H       0.321762      2.442801      9.821449
  C      -4.017355      5.270687      7.392546
  C      -5.255380      4.554351      6.984327
  C      -5.811984      4.693762      5.739977
  C      -6.975155      4.044374      5.252587
  N      -7.812443      3.381457      6.148324
  C      -8.903313      2.666829      5.750699
  N      -9.270551      2.501766      4.518222
  C      -8.495223      3.128552      3.540331
  C      -8.854320      2.944131      2.197530
  C      -8.120961      3.539097      1.174817
  C      -7.010805      4.336657      1.487467
  C      -6.630446      4.529223      2.810451
  C      -7.356603      3.934540      3.865460
  C      -1.404383      1.763875      4.092991
  C      -1.385015      0.260465      4.080919
  C      -2.148264     -0.589997      3.370314
  C      -3.228783     -0.267500      2.424025
  N      -4.160135      0.622430      2.773353
  C      -5.164580      0.888218      1.894150
  N      -5.342523      0.352008      0.707556
  C      -4.413972     -0.572939      0.317380
  C      -4.551250     -1.190127     -0.948869
  C      -3.618804     -2.115160     -1.369873
  C      -2.515691     -2.453242     -0.550358
  C      -2.357806     -1.868744      0.689436
  C      -3.306809     -0.924819      1.155446
  C      -3.325997      0.039015      8.303237
  C      -4.429135      0.267035      9.289343
  C      -5.755963      0.069012      9.125897
  C      -6.448831     -0.436156      7.941577
  N      -5.742995     -1.052712      6.989192
  C      -6.399895     -1.458074      5.877056
  N      -7.689912     -1.366081      5.618817
  C      -8.452454     -0.781796      6.591607
  C      -9.852133     -0.689975      6.391900
  C     -10.654078     -0.110426      7.352154
  C     -10.085394      0.413743      8.536531
  C      -8.722408      0.345769      8.752144
  C      -7.871735     -0.265983      7.795758
  H      -3.832418      6.115697      6.703467
  H      -4.165762      5.710676      8.398451
  H      -5.681666      3.866576      7.722026
  H      -5.283871      5.327415      5.024169
  H      -9.480258      2.212521      6.559709
  H      -9.722393      2.318751      1.985362
  H      -8.406591      3.381788      0.134331
  H      -6.434435      4.805175      0.688488
  H      -5.756644      5.143942      3.027338
  H      -0.633177      2.132438      3.388650
  H      -2.364085      2.153024      3.735569
  H      -0.612635     -0.184649      4.717304
  H      -1.913933     -1.655028      3.450816
  H      -5.901107      1.626744      2.226512
  H      -5.404943     -0.909401     -1.566660
  H      -3.726363     -2.590744     -2.345952
  H      -1.784596     -3.180516     -0.905872
  H      -1.497821     -2.125165      1.308576
  H      -2.752390     -0.863467      8.595724
  H      -3.742479     -0.171132      7.313901
  H      -4.111411      0.690546     10.248654
  H      -6.392914      0.345043      9.967035
  H      -5.775887     -1.925912      5.108099
  H     -10.261578     -1.089072      5.463454
  H     -11.732209     -0.046508      7.197703
  H     -10.730662      0.873361      9.286812
  H      -8.310484      0.757792      9.673027
  N      -3.883758      2.143117      5.974391
  N      -4.863279      1.683986      5.258382
  H      -7.636007      3.472051      7.140155
  H      -4.568360      1.187951      4.360901
  H      -5.643424      2.348573      5.147416
94
Coordinates from ORCA-job orca E -6255.922234151866
  N      -2.786279      4.438361      7.458736
  Mo     -2.431177      2.582237      6.878191
  N      -2.402950      1.188650      8.265889
  C      -1.328431      1.164649      9.256456
  C      -0.646246      2.522691      9.319409
  N      -0.491062      3.065568      7.945696
  C      -0.377690      4.544641      7.919576
  C      -1.739624      5.167000      8.181736
  C       0.595436      2.398204      7.186654
  C       0.314757      2.504909      5.694476
  N      -1.110107      2.281017      5.442445
  H      -1.712163      6.221465      7.853098
  H      -1.970808      5.188436      9.264670
  H      -0.037970      4.823995      6.912862
  H       0.376548      4.894648      8.645564
  H       0.925562      1.748854      5.171425
  H       0.626773      3.487574      5.291563
  H       0.589829      1.339081      7.476743
  H       1.577488      2.825021      7.453135
  H      -1.720607      0.921435     10.260129
  H      -0.608165      0.360908      9.005679
  H      -1.284013      3.224115      9.873945
  H       0.329765      2.467729      9.831078
  C      -4.023488      5.259646      7.385722
  C      -5.266251      4.544212      6.986260
  C      -5.825189      4.675229      5.742134
  C      -6.998246      4.034905      5.263021
  N      -7.852006      3.397263      6.163606
  C      -8.956974      2.702480      5.768714
  N      -9.325945      2.535857      4.537094
  C      -8.537385      3.140095      3.555865
  C      -8.900858      2.956512      2.214147
  C      -8.155547      3.530826      1.188215
  C      -7.028056      4.305288      1.496444
  C      -6.642626      4.495540      2.818461
  C      -7.381858      3.922899      3.876771
  C      -1.403332      1.749367      4.104404
  C      -1.391102      0.245837      4.095535
  C      -2.160755     -0.601843      3.388018
  C      -3.249126     -0.273272      2.452619
  N      -4.177996      0.613041      2.817740
  C      -5.187493      0.889859      1.947868
  N      -5.374350      0.364748      0.757553
  C      -4.449704     -0.557788      0.352404
  C      -4.596811     -1.162759     -0.918583
  C      -3.666792     -2.082429     -1.356379
  C      -2.556631     -2.427032     -0.549352
  C      -2.389258     -1.854851      0.694931
  C      -3.336080     -0.917873      1.178556
  C      -3.298692      0.027648      8.328326
  C      -4.410854      0.256513      9.303405
  C      -5.734872      0.051998      9.126078
  C      -6.407770     -0.468365      7.936724
  N      -5.690965     -1.125992      7.020365
  C      -6.326187     -1.544861      5.900626
  N      -7.606443     -1.431580      5.605161
  C      -8.380988     -0.803875      6.540926
  C      -9.771439     -0.683040      6.298449
  C     -10.585125     -0.058307      7.219640
  C     -10.037282      0.482309      8.406475
  C      -8.683089      0.386309      8.663305
  C      -7.821660     -0.271040      7.747818
  H      -3.838368      6.098184      6.688681
  H      -4.170409      5.710414      8.387041
  H      -5.699197      3.870924      7.732376
  H      -5.291803      5.295856      5.019251
  H      -9.544938      2.266782      6.580134
  H      -9.781674      2.347915      2.005470
  H      -8.445303      3.375206      0.148669
  H      -6.440672      4.755512      0.695075
  H      -5.753938      5.089810      3.031391
  H      -0.631798      2.113799      3.398372
  H      -2.362293      2.140691      3.747623
  H      -0.619633     -0.201718      4.731330
  H      -1.931210     -1.668158      3.467306
  H      -5.920307      1.626472      2.292251
  H      -5.455500     -0.876338     -1.526772
  H      -3.780968     -2.547370     -2.336786
  H      -1.827314     -3.149449     -0.918174
  H      -1.523175     -2.116284      1.303518
  H      -2.719152     -0.866793      8.633862
  H      -3.706628     -0.195461      7.338731
  H      -4.104964      0.693048     10.260681
  H      -6.384602      0.339021      9.953710
  H      -5.692853     -2.051023      5.163919
  H     -10.164543     -1.096106      5.369085
  H     -11.656380      0.028718      7.031896
  H     -10.691911      0.976206      9.126254
  H      -8.286878      0.811011      9.585349
  N      -3.876722      2.115788      5.987668
  N      -4.852993      1.646511      5.273545
  H      -7.706155      3.564599      7.161990
  H      -4.546432      1.191141      4.357872
  H      -5.641112      2.302917      5.172483
94
Coordinates from ORCA-job orca E -6255.922260589539
  N      -2.750088      4.474302      7.453595
  Mo     -2.426213      2.613361      6.875405
  N      -2.427413      1.218583      8.261659
  C      -1.353244      1.174789      9.252548
  C      -0.645965      2.520524      9.317117
  N      -0.479160      3.062226      7.943685
  C      -0.340983      4.539282      7.918490
  C      -1.692570      5.185201      8.178291
  C       0.595599      2.375663      7.184277
  C       0.316991      2.487367      5.691826
  N      -1.111450      2.287292      5.439199
  H      -1.646480      6.239179      7.849912
  H      -1.925447      5.209943      9.260817
  H       0.005700      4.813167      6.912679
  H       0.417491      4.876433      8.646167
  H       0.916094      1.723064      5.167242
  H       0.644437      3.465815      5.290690
  H       0.570043      1.316743      7.474257
  H       1.585283      2.784215      7.451310
  H      -1.748923      0.935890     10.255709
  H      -0.646946      0.359323      8.999802
  H      -1.270987      3.233086      9.872050
  H       0.328443      2.446726      9.829438
  C      -3.977856      5.307834      7.381907
  C      -5.224529      4.597461      6.987564
  C      -5.786481      4.720522      5.744148
  C      -6.955746      4.068306      5.273344
  N      -7.805165      3.438120      6.182821
  C      -8.902607      2.726232      5.800349
  N      -9.268065      2.534277      4.571381
  C      -8.480984      3.124804      3.580741
  C      -8.836107      2.907745      2.241872
  C      -8.089984      3.464380      1.206899
  C      -6.971528      4.256648      1.502949
  C      -6.595970      4.482386      2.822040
  C      -7.334575      3.926314      3.888987
  C      -1.416949      1.760515      4.100980
  C      -1.438332      0.256281      4.093921
  C      -2.216944     -0.580034      3.380431
  C      -3.284017     -0.243447      2.421854
  N      -4.222644      0.642274      2.764362
  C      -5.212689      0.917522      1.871427
  N      -5.373078      0.391172      0.678206
  C      -4.441869     -0.534965      0.297172
  C      -4.563942     -1.146626     -0.973253
  C      -3.629128     -2.073377     -1.385024
  C      -2.538911     -2.419102     -0.551456
  C      -2.396186     -1.840484      0.692868
  C      -3.348040     -0.894910      1.149611
  C      -3.339637      0.069476      8.316956
  C      -4.457041      0.309305      9.283817
  C      -5.780462      0.098150      9.106920
  C      -6.454399     -0.448075      7.928995
  N      -5.733609     -1.095696      7.009015
  C      -6.374181     -1.548296      5.905718
  N      -7.662592     -1.482908      5.632534
  C      -8.441619     -0.871680      6.575361
  C      -9.841267     -0.812466      6.363032
  C     -10.659715     -0.206423      7.292743
  C     -10.108224      0.377253      8.457415
  C      -8.746300      0.337723      8.686677
  C      -7.878461     -0.300088      7.762868
  H      -3.787449      6.142893      6.682213
  H      -4.118303      5.761015      8.383191
  H      -5.652397      3.923571      7.735545
  H      -5.254785      5.334029      5.013593
  H      -9.485012      2.296653      6.618588
  H      -9.710720      2.287310      2.042660
  H      -8.372847      3.282185      0.169722
  H      -6.385153      4.695121      0.694288
  H      -5.715275      5.091659      3.026681
  H      -0.637879      2.107669      3.394144
  H      -2.366802      2.172357      3.744020
  H      -0.678425     -0.205652      4.733149
  H      -1.998600     -1.648287      3.459901
  H      -5.953754      1.655202      2.198338
  H      -5.407894     -0.860280     -1.601706
  H      -3.724582     -2.544319     -2.364630
  H      -1.805434     -3.147417     -0.899862
  H      -1.545713     -2.102959      1.322663
  H      -2.773422     -0.832510      8.625887
  H      -3.743210     -0.148560      7.324036
  H      -4.154821      0.751966     10.239543
  H      -6.430209      0.389599      9.932706
  H      -5.737395     -2.039492      5.161952
  H     -10.237007     -1.254894      5.448478
  H     -11.737391     -0.165602      7.127745
  H     -10.766280      0.857823      9.182904
  H      -8.348498      0.792347      9.593482
  N      -3.878583      2.175944      5.981843
  N      -4.858575      1.726216      5.264345
  H      -7.613559      3.540189      7.183892
  H      -4.554610      1.273378      4.345975
  H      -5.639979      2.391034      5.172420
94
Coordinates from ORCA-job orca E -6255.921926627007
  N      -2.798925      4.429695      7.450016
  Mo     -2.437297      2.581652      6.851619
  N      -2.423391      1.173595      8.224483
  C      -1.352246      1.134803      9.218448
  C      -0.669077      2.492405      9.302921
  N      -0.504711      3.054203      7.937816
  C      -0.393918      4.533233      7.930432
  C      -1.758610      5.150645      8.189474
  C       0.588541      2.398374      7.180244
  C       0.319198      2.524649      5.688960
  N      -1.102341      2.297891      5.423817
  H      -1.729280      6.208876      7.873142
  H      -1.998419      5.159202      9.270710
  H      -0.046186      4.825151      6.930082
  H       0.353598      4.875884      8.666770
  H       0.937157      1.778235      5.160346
  H       0.630364      3.514044      5.301936
  H       0.581184      1.335457      7.456362
  H       1.567851      2.822764      7.460141
  H      -1.749277      0.879137     10.217039
  H      -0.632088      0.333024      8.960680
  H      -1.309804      3.187083      9.862594
  H       0.303575      2.429869      9.819901
  C      -4.038406      5.245848      7.382440
  C      -5.272966      4.527884      6.966813
  C      -5.827239      4.677160      5.722332
  C      -6.994504      4.042863      5.225872
  N      -7.851923      3.395586      6.114287
  C      -8.952034      2.701426      5.704760
  N      -9.309564      2.541801      4.468631
  C      -8.516585      3.158360      3.498686
  C      -8.870764      2.987301      2.152759
  C      -8.121422      3.575179      1.137543
  C      -6.999067      4.350909      1.461214
  C      -6.622958      4.529095      2.787482
  C      -7.366581      3.943002      3.835236
  C      -1.377491      1.774230      4.079926
  C      -1.333029      0.271709      4.060629
  C      -2.083175     -0.585223      3.345439
  C      -3.166378     -0.270914      2.400297
  N      -4.103387      0.611425      2.751191
  C      -5.117748      0.861456      1.878872
  N      -5.295717      0.320615      0.694427
  C      -4.358016     -0.593837      0.300364
  C      -4.494373     -1.216094     -0.963514
  C      -3.554360     -2.133163     -1.385501
  C      -2.444804     -2.458620     -0.569328
  C      -2.287827     -1.868954      0.668116
  C      -3.243454     -0.931903      1.133974
  C      -3.330783      0.020884      8.273433
  C      -4.418279      0.236666      9.280111
  C      -5.748981      0.048342      9.140294
  C      -6.474344     -0.413029      7.958327
  N      -5.795107     -0.977412      6.955882
  C      -6.485397     -1.333640      5.847044
  N      -7.783228     -1.235754      5.633223
  C      -8.518284     -0.707466      6.657868
  C      -9.925010     -0.621908      6.510552
  C     -10.700021     -0.107348      7.528237
  C     -10.096771      0.358150      8.719978
  C      -8.726315      0.298996      8.883949
  C      -7.902439     -0.249021      7.867426
  H      -3.854370      6.094790      6.697969
  H      -4.191920      5.680875      8.389783
  H      -5.698274      3.832944      7.699359
  H      -5.294544      5.314440      5.012970
  H      -9.542665      2.253889      6.507003
  H      -9.748537      2.378610      1.932219
  H      -8.403345      3.428330      0.094518
  H      -6.408984      4.812652      0.668284
  H      -5.739036      5.126144      3.012492
  H      -0.608837      2.159654      3.382088
  H      -2.341625      2.150519      3.719868
  H      -0.557585     -0.164867      4.699163
  H      -1.840471     -1.648359      3.425607
  H      -5.860464      1.592306      2.214113
  H      -5.353676     -0.946468     -1.578458
  H      -3.661610     -2.613181     -2.359464
  H      -1.708665     -3.180493     -0.925439
  H      -1.424431     -2.115411      1.286577
  H      -2.756250     -0.886760      8.547028
  H      -3.758307     -0.175015      7.285013
  H      -4.080758      0.635889     10.243119
  H      -6.364485      0.300237     10.004719
  H      -5.883949     -1.756502      5.035687
  H     -10.361929     -0.976682      5.576610
  H     -11.783572     -0.050316      7.414551
  H     -10.720963      0.766664      9.516331
  H      -8.287428      0.665903      9.811380
  N      -3.876510      2.123142      5.946658
  N      -4.848479      1.655456      5.223417
  H      -7.665492      3.452699      7.101173
  H      -4.555377      1.138182      4.333501
  H      -5.634815      2.312740      5.106981
94
Coordinates from ORCA-job orca E -6255.922366716843
  N      -2.772676      4.449206      7.457116
  Mo     -2.426347      2.595563      6.869840
  N      -2.415866      1.194233      8.249093
  C      -1.341801      1.155882      9.240231
  C      -0.648578      2.508868      9.313062
  N      -0.485628      3.061027      7.943346
  C      -0.365394      4.539489      7.927304
  C      -1.725081      5.167383      8.188864
  C       0.598800      2.392148      7.182919
  C       0.321790      2.511249      5.691630
  N      -1.103016      2.293277      5.434999
  H      -1.690394      6.223935      7.867508
  H      -1.960450      5.182166      9.271024
  H      -0.019887      4.823727      6.923975
  H       0.387262      4.881489      8.658727
  H       0.932411      1.759350      5.162421
  H       0.636646      3.497245      5.298923
  H       0.584837      1.331078      7.465820
  H       1.582889      2.810700      7.454929
  H      -1.735859      0.907953     10.241838
  H      -0.627273      0.348725      8.983859
  H      -1.281697      3.211614      9.871337
  H       0.325771      2.442112      9.826380
  C      -4.011187      5.265860      7.392553
  C      -5.245949      4.539391      6.992699
  C      -5.811441      4.669782      5.751397
  C      -6.971253      4.008621      5.271953
  N      -7.789752      3.326506      6.170757
  C      -8.877856      2.604300      5.780420
  N      -9.262728      2.453598      4.551376
  C      -8.506430      3.098513      3.570256
  C      -8.882649      2.926566      2.230514
  C      -8.167478      3.538032      1.204616
  C      -7.058999      4.340333      1.511062
  C      -6.662305      4.521386      2.830872
  C      -7.369031      3.908854      3.888719
  C      -1.394628      1.766853      4.094786
  C      -1.391028      0.263145      4.084279
  C      -2.162126     -0.580158      3.373103
  C      -3.233767     -0.249112      2.419494
  N      -4.156704      0.654061      2.756976
  C      -5.150647      0.929795      1.868994
  N      -5.326512      0.390565      0.683624
  C      -4.407818     -0.549329      0.305413
  C      -4.543845     -1.171390     -0.958538
  C      -3.621534     -2.112139     -1.366904
  C      -2.529861     -2.461562     -0.536719
  C      -2.373229     -1.872205      0.700883
  C      -3.312068     -0.912037      1.153906
  C      -3.328776      0.046178      8.308124
  C      -4.438536      0.292668      9.282198
  C      -5.764958      0.099112      9.111628
  C      -6.451288     -0.431451      7.934705
  N      -5.742067     -1.079530      7.006276
  C      -6.392718     -1.512353      5.900903
  N      -7.679980     -1.420282      5.629778
  C      -8.446262     -0.801624      6.577977
  C      -9.842751     -0.700629      6.360757
  C     -10.647079     -0.077519      7.291337
  C     -10.083955      0.480862      8.462672
  C      -8.724562      0.402207      8.695957
  C      -7.871555     -0.252025      7.770056
  H      -3.833213      6.108778      6.699140
  H      -4.157810      5.708801      8.397480
  H      -5.660039      3.848559      7.734321
  H      -5.294736      5.308169      5.031322
  H      -9.437282      2.132097      6.591665
  H      -9.749277      2.297639      2.023136
  H      -8.466289      3.390325      0.166419
  H      -6.497669      4.822730      0.709619
  H      -5.791196      5.141550      3.043272
  H      -0.618587      2.128074      3.391967
  H      -2.349669      2.165011      3.734944
  H      -0.625717     -0.189609      4.723692
  H      -1.938804     -1.647247      3.455759
  H      -5.880577      1.678879      2.193185
  H      -5.388571     -0.882145     -1.584641
  H      -3.728517     -2.592015     -2.340953
  H      -1.806661     -3.201403     -0.882307
  H      -1.522404     -2.137411      1.328887
  H      -2.764222     -0.858016      8.613306
  H      -3.738712     -0.169414      7.316931
  H      -4.126917      0.732788     10.236067
  H      -6.407103      0.399643      9.940190
  H      -5.766106     -2.006299      5.150710
  H     -10.247239     -1.124939      5.441349
  H     -11.722619     -0.005513      7.123116
  H     -10.730844      0.975418      9.188881
  H      -8.317015      0.842611      9.605569
  N      -3.873021      2.145923      5.972682
  N      -4.849252      1.688026      5.252715
  H      -7.605755      3.388454      7.165902
  H      -4.555494      1.186575      4.355302
  H      -5.634014      2.348181      5.148383
94
Coordinates from ORCA-job orca E -6255.922187597987
  N      -2.757341      4.462864      7.448475
  Mo     -2.421853      2.608103      6.857627
  N      -2.426992      1.204984      8.235601
  C      -1.355575      1.155200      9.229024
  C      -0.652665      2.501988      9.307900
  N      -0.482166      3.055955      7.940043
  C      -0.351021      4.533956      7.927796
  C      -1.706885      5.172126      8.184886
  C       0.599954      2.381432      7.180039
  C       0.327747      2.502834      5.686770
  N      -1.098318      2.295889      5.426345
  H      -1.663332      6.228939      7.865380
  H      -1.946026      5.187041      9.266245
  H       0.000198      4.817620      6.926282
  H       0.401708      4.868699      8.662528
  H       0.933710      1.745730      5.159679
  H       0.651395      3.485877      5.293923
  H       0.578633      1.320181      7.461749
  H       1.586182      2.793069      7.455081
  H      -1.753672      0.907366     10.229081
  H      -0.646518      0.343593      8.971866
  H      -1.282129      3.207637      9.866618
  H       0.319920      2.426537      9.823498
  C      -3.991016      5.289488      7.382271
  C      -5.233953      4.574983      6.982460
  C      -5.800292      4.709184      5.742105
  C      -6.970016      4.060134      5.266191
  N      -7.815459      3.412850      6.166747
  C      -8.915762      2.709442      5.777599
  N      -9.291181      2.545111      4.547718
  C      -8.506614      3.150640      3.564488
  C      -8.869052      2.959222      2.223668
  C      -8.126202      3.532229      1.195287
  C      -7.003661      4.315384      1.500002
  C      -6.620982      4.516101      2.821072
  C      -7.356235      3.943210      3.881453
  C      -1.394524      1.762760      4.088338
  C      -1.390520      0.258086      4.083799
  C      -2.160698     -0.593482      3.378726
  C      -3.246296     -0.277951      2.434331
  N      -4.196166      0.591072      2.789120
  C      -5.196622      0.856320      1.904901
  N      -5.358233      0.333766      0.710146
  C      -4.416689     -0.576919      0.317490
  C      -4.538919     -1.182255     -0.955881
  C      -3.592041     -2.090238     -1.381479
  C      -2.488666     -2.421822     -0.559742
  C      -2.344979     -1.848390      0.686861
  C      -3.310026     -0.923733      1.158822
  C      -3.346760      0.062131      8.291310
  C      -4.451940      0.305080      9.271072
  C      -5.778605      0.104558      9.107827
  C      -6.468264     -0.431247      7.934643
  N      -5.758009     -1.064990      6.996860
  C      -6.412065     -1.506397      5.896962
  N      -7.704195     -1.441381      5.642046
  C      -8.471849     -0.841742      6.601444
  C      -9.873780     -0.780587      6.406180
  C     -10.681507     -0.186763      7.352911
  C     -10.116838      0.381092      8.519132
  C      -8.752268      0.339736      8.731916
  C      -7.894833     -0.284636      7.789366
  H      -3.805814      6.131369      6.689385
  H      -4.134669      5.733982      8.386991
  H      -5.654381      3.888489      7.723306
  H      -5.274650      5.335586      5.018423
  H      -9.498033      2.271111      6.591845
  H      -9.746858      2.345482      2.017541
  H      -8.415020      3.370177      0.156423
  H      -6.419888      4.766546      0.696517
  H      -5.737288      5.118617      3.032374
  H      -0.621411      2.122005      3.381006
  H      -2.351145      2.157993      3.730957
  H      -0.617768     -0.189430      4.717905
  H      -1.921689     -1.657492      3.456931
  H      -5.942756      1.585260      2.238803
  H      -5.392434     -0.905717     -1.575779
  H      -3.687319     -2.555911     -2.363580
  H      -1.745328     -3.134473     -0.919453
  H      -1.483633     -2.098715      1.306590
  H      -2.784940     -0.846488      8.589119
  H      -3.761716     -0.145581      7.301383
  H      -4.136135      0.740426     10.225744
  H      -6.417230      0.396673      9.941986
  H      -5.784740     -1.991137      5.140832
  H     -10.279872     -1.211632      5.490724
  H     -11.761061     -0.144346      7.201010
  H     -10.766610      0.851839      9.258336
  H      -8.344319      0.783264      9.639781
  N      -3.866646      2.170100      5.952141
  N      -4.837269      1.721094      5.224302
  H      -7.628219      3.530959      7.169918
  H      -4.523370      1.263232      4.313838
  H      -5.617209      2.385539      5.122125
94
Coordinates from ORCA-job orca E -6255.922487258778
  N      -2.786942      4.444745      7.454979
  Mo     -2.434278      2.596184      6.854093
  N      -2.429081      1.182837      8.221027
  C      -1.356110      1.133599      9.212885
  C      -0.666730      2.487296      9.304887
  N      -0.499862      3.055870      7.942646
  C      -0.383390      4.534760      7.943490
  C      -1.746186      5.156671      8.202437
  C       0.591001      2.399281      7.180885
  C       0.320403      2.531361      5.689689
  N      -1.101806      2.307328      5.424393
  H      -1.711337      6.216803      7.893155
  H      -1.989292      5.158914      9.282969
  H      -0.032083      4.830714      6.945556
  H       0.363600      4.870771      8.683443
  H       0.937566      1.787709      5.156577
  H       0.631726      3.522717      5.307873
  H       0.580764      1.335497      7.453524
  H       1.571787      2.819796      7.461619
  H      -1.751554      0.872416     10.210632
  H      -0.639488      0.331195      8.947600
  H      -1.303775      3.181600      9.869212
  H       0.305870      2.416827      9.821097
  C      -4.025060      5.262944      7.387375
  C      -5.258392      4.540754      6.975017
  C      -5.815373      4.678465      5.730741
  C      -6.969603      4.017293      5.237512
  N      -7.799431      3.334186      6.124590
  C      -8.877262      2.605424      5.718990
  N      -9.238232      2.442609      4.484418
  C      -8.468472      3.086430      3.514056
  C      -8.818682      2.903579      2.168656
  C      -8.091145      3.516526      1.152436
  C      -6.996392      4.331546      1.474206
  C      -6.625229      4.523485      2.799892
  C      -7.345498      3.910587      3.848482
  C      -1.382709      1.780982      4.081997
  C      -1.366622      0.277472      4.068219
  C      -2.126363     -0.570927      3.350880
  C      -3.198761     -0.245286      2.397142
  N      -4.124887      0.653698      2.736413
  C      -5.120648      0.927015      1.850110
  N      -5.295185      0.388418      0.664030
  C      -4.374076     -0.548837      0.284886
  C      -4.510124     -1.171579     -0.978746
  C      -3.586199     -2.110406     -1.387990
  C      -2.493345     -2.457662     -0.558501
  C      -2.336725     -1.867709      0.678833
  C      -3.276525     -0.908970      1.132241
  C      -3.345501      0.037179      8.271244
  C      -4.433538      0.264511      9.274785
  C      -5.764724      0.077326      9.133810
  C      -6.485412     -0.411762      7.959466
  N      -5.803567     -1.016928      6.982701
  C      -6.488982     -1.412328      5.884127
  N      -7.785544     -1.320714      5.660820
  C      -8.523339     -0.747321      6.658651
  C      -9.928619     -0.661959      6.499194
  C     -10.706951     -0.100105      7.488946
  C     -10.108485      0.412688      8.663726
  C      -8.739511      0.350759      8.840369
  C      -7.912328     -0.244314      7.853288
  H      -3.841969      6.110377      6.700834
  H      -4.178190      5.699508      8.394038
  H      -5.678416      3.846585      7.710350
  H      -5.291482      5.318122      5.017284
  H      -9.448726      2.136917      6.522846
  H      -9.675299      2.265051      1.949157
  H      -8.369678      3.360174      0.109884
  H      -6.425110      4.814518      0.680205
  H      -5.763644      5.152530      3.024287
  H      -0.604949      2.148352      3.384422
  H      -2.338400      2.172889      3.716963
  H      -0.600835     -0.170216      4.710695
  H      -1.895094     -1.636453      3.433320
  H      -5.853259      1.672601      2.176355
  H      -5.356293     -0.884266     -1.603813
  H      -3.692927     -2.590499     -2.361934
  H      -1.769313     -3.196664     -0.904138
  H      -1.485278     -2.132342      1.306358
  H      -2.778191     -0.874737      8.546399
  H      -3.774151     -0.156039      7.283335
  H      -4.097307      0.675882     10.233053
  H      -6.383150      0.347826      9.990518
  H      -5.885328     -1.874309      5.095907
  H     -10.361408     -1.052652      5.577817
  H     -11.789327     -0.041094      7.365510
  H     -10.735202      0.859390      9.437135
  H      -8.304654      0.753226      9.754996
  N      -3.873941      2.151158      5.943390
  N      -4.843108      1.697562      5.211371
  H      -7.611610      3.404371      7.119830
  H      -4.538350      1.219889      4.305324
  H      -5.628956      2.356868      5.108647
94
Coordinates from ORCA-job orca E -6255.922114940976
  N      -2.758388      4.448327      7.446846
  Mo     -2.418587      2.586443      6.880829
  N      -2.406701      1.207746      8.283330
  C      -1.333784      1.185402      9.275788
  C      -0.635396      2.536937      9.321267
  N      -0.473426      3.062526      7.940948
  C      -0.347687      4.540033      7.898583
  C      -1.703747      5.176578      8.157936
  C       0.605974      2.376335      7.189615
  C       0.327103      2.474193      5.696976
  N      -1.100260      2.265592      5.446977
  H      -1.668609      6.227051      7.817249
  H      -1.931434      5.211882      9.241290
  H      -0.007596      4.805698      6.888347
  H       0.410892      4.891229      8.619407
  H       0.929437      1.707473      5.179377
  H       0.650261      3.450221      5.286582
  H       0.587062      1.319836      7.488797
  H       1.592870      2.793757      7.452975
  H      -1.729149      0.959289     10.282085
  H      -0.622019      0.370521      9.036561
  H      -1.265452      3.252475      9.866585
  H       0.339613      2.477241      9.834148
  C      -3.994054      5.270407      7.377686
  C      -5.238945      4.551776      6.992928
  C      -5.810774      4.682695      5.754514
  C      -6.990309      4.047769      5.287342
  N      -7.833076      3.408810      6.197256
  C      -8.953362      2.730948      5.815458
  N      -9.346702      2.582560      4.588717
  C      -8.567894      3.186176      3.598575
  C      -8.956427      3.018497      2.261773
  C      -8.219064      3.588343      1.227710
  C      -7.074406      4.342399      1.522961
  C      -6.665113      4.517803      2.839813
  C      -7.395558      3.948980      3.906009
  C      -1.398454      1.738617      4.108260
  C      -1.399173      0.235194      4.097348
  C      -2.175599     -0.602662      3.386651
  C      -3.251456     -0.263013      2.439767
  N      -4.181155      0.625933      2.795093
  C      -5.188167      0.896640      1.919949
  N      -5.368247      0.367791      0.730666
  C      -4.440219     -0.554784      0.332907
  C      -4.579872     -1.165444     -0.936138
  C      -3.648588     -2.089144     -1.362883
  C      -2.544748     -2.433042     -0.546633
  C      -2.385109     -1.855715      0.696269
  C      -3.332493     -0.912708      1.167648
  C      -3.315707      0.057563      8.354612
  C      -4.445351      0.320889      9.300222
  C      -5.765810      0.109191      9.107049
  C      -6.418358     -0.467216      7.932408
  N      -5.681917     -1.147119      7.048850
  C      -6.298911     -1.620727      5.941115
  N      -7.577130     -1.537820      5.627629
  C      -8.372000     -0.889474      6.531835
  C      -9.760862     -0.794891      6.267889
  C     -10.592615     -0.138989      7.150698
  C     -10.065267      0.458848      8.319032
  C      -8.714032      0.387522      8.596932
  C      -7.833505     -0.297700      7.720611
  H      -3.814090      6.103524      6.672950
  H      -4.132015      5.728018      8.377308
  H      -5.658433      3.873928      7.743344
  H      -5.286826      5.307175      5.027469
  H      -9.527288      2.285393      6.631835
  H      -9.850046      2.425498      2.063592
  H      -8.528156      3.444940      0.191924
  H      -6.493016      4.789624      0.715431
  H      -5.763963      5.097024      3.042157
  H      -0.625880      2.100042      3.401710
  H      -2.354919      2.138350      3.753788
  H      -0.633198     -0.220748      4.733673
  H      -1.958802     -1.671402      3.465103
  H      -5.923519      1.633938      2.258571
  H      -5.434078     -0.881368     -1.551618
  H      -3.757876     -2.559469     -2.341379
  H      -1.814887     -3.159007     -0.907338
  H      -1.525112     -2.115139      1.314163
  H      -2.753181     -0.836917      8.690638
  H      -3.706941     -0.183099      7.361676
  H      -4.157140      0.793790     10.245776
  H      -6.429588      0.432250      9.909516
  H      -5.648562     -2.133438      5.224256
  H     -10.137341     -1.249957      5.351278
  H     -11.662198     -0.071708      6.946350
  H     -10.733704      0.977573      9.007931
  H      -8.334208      0.858438      9.503070
  N      -3.869728      2.125669      5.996342
  N      -4.851205      1.655281      5.289768
  H      -7.643748      3.484893      7.185758
  H      -4.565145      1.137017      4.397844
  H      -5.635936      2.314683      5.178108
94
Coordinates from ORCA-job orca E -6255.922655801915
  N      -2.775874      4.444803      7.448354
  Mo     -2.429263      2.589813      6.863637
  N      -2.422304      1.192759      8.247924
  C      -1.350063      1.155534      9.240838
  C      -0.656824      2.508098      9.312373
  N      -0.491138      3.056372      7.941841
  C      -0.369429      4.534838      7.922290
  C      -1.729026      5.164584      8.179480
  C       0.595001      2.385320      7.185886
  C       0.322435      2.500328      5.693188
  N      -1.102282      2.285249      5.433317
  H      -1.693139      6.220064      7.854777
  H      -1.966055      5.183257      9.261221
  H      -0.022155      4.816124      6.918734
  H       0.382508      4.877827      8.653989
  H       0.932120      1.744194      5.168934
  H       0.641379      3.483608      5.297079
  H       0.580215      1.325005      7.471485
  H       1.578494      2.804278      7.459438
  H      -1.746400      0.910636     10.242367
  H      -0.635642      0.347172      8.988058
  H      -1.291171      3.212173      9.867511
  H       0.316507      2.442634      9.827823
  C      -4.011891      5.265976      7.376556
  C      -5.251229      4.546284      6.976308
  C      -5.812254      4.676956      5.733118
  C      -6.978590      4.027553      5.252252
  N      -7.822406      3.376063      6.151162
  C      -8.923503      2.675316      5.757568
  N      -9.295959      2.512721      4.526302
  C      -8.512532      3.123951      3.545185
  C      -8.875477      2.939006      2.203491
  C      -8.134095      3.518314      1.177573
  C      -7.011851      4.300413      1.485830
  C      -6.627992      4.493621      2.807782
  C      -7.362398      3.914962      3.865963
  C      -1.390813      1.758490      4.092291
  C      -1.385328      0.254833      4.079876
  C      -2.151799     -0.587618      3.362648
  C      -3.223822     -0.253513      2.410328
  N      -4.153897      0.638292      2.758223
  C      -5.148758      0.917935      1.872463
  N      -5.319230      0.391888      0.680305
  C      -4.393522     -0.536898      0.291985
  C      -4.524170     -1.144864     -0.979342
  C      -3.594085     -2.073090     -1.398638
  C      -2.500024     -2.423700     -0.572250
  C      -2.348709     -1.848371      0.672612
  C      -3.295648     -0.901669      1.136922
  C      -3.335029      0.044763      8.309953
  C      -4.436875      0.286063      9.294316
  C      -5.764358      0.087220      9.136732
  C      -6.460411     -0.437828      7.963027
  N      -5.758119     -1.074542      7.021362
  C      -6.418279     -1.499989      5.918711
  N      -7.708741     -1.410766      5.661855
  C      -8.467944     -0.806094      6.624787
  C      -9.867586     -0.713599      6.425257
  C     -10.666094     -0.111775      7.374640
  C     -10.093960      0.433053      8.547978
  C      -8.730924      0.364614      8.763046
  C      -7.883542     -0.267887      7.817311
  H      -3.828125      6.105380      6.680328
  H      -4.159247      5.714490      8.378883
  H      -5.674677      3.863675      7.719896
  H      -5.284577      5.304180      5.011417
  H      -9.504143      2.229786      6.568808
  H      -9.752775      2.325442      1.994808
  H      -8.423110      3.361109      0.138006
  H      -6.428491      4.755933      0.684431
  H      -5.744305      5.095284      3.021112
  H      -0.613984      2.121648      3.391385
  H      -2.345851      2.155354      3.731090
  H      -0.621683     -0.198046      4.721218
  H      -1.927254     -1.654827      3.441650
  H      -5.883263      1.659011      2.204249
  H      -5.370800     -0.854678     -1.602441
  H      -3.696335     -2.541347     -2.378821
  H      -1.770672     -3.153320     -0.926533
  H      -1.495728     -2.114380      1.297434
  H      -2.767455     -0.859646      8.608667
  H      -3.751803     -0.168772      7.321468
  H      -4.117110      0.722401     10.247176
  H      -6.399038      0.378365      9.974433
  H      -5.797218     -1.985283      5.158209
  H     -10.279657     -1.129340      5.505311
  H     -11.744162     -0.046798      7.220218
  H     -10.736595      0.909319      9.290066
  H      -8.316346      0.793113      9.675187
  N      -3.873663      2.138299      5.963543
  N      -4.848379      1.679697      5.241855
  H      -7.639325      3.467032      7.148809
  H      -4.547282      1.202668      4.334245
  H      -5.633181      2.339984      5.139881
94
Coordinates from ORCA-job orca E -6255.922631071852
  N      -2.780405      4.445089      7.455133
  Mo     -2.430581      2.591577      6.867208
  N      -2.419959      1.189279      8.245432
  C      -1.344030      1.148911      9.234499
  C      -0.653945      2.503123      9.312161
  N      -0.491700      3.060181      7.944314
  C      -0.375036      4.538935      7.933571
  C      -1.736901      5.162122      8.193905
  C       0.596043      2.397024      7.183384
  C       0.319530      2.518187      5.692123
  N      -1.104038      2.293655      5.434206
  H      -1.703641      6.220192      7.877518
  H      -1.975753      5.171401      9.275347
  H      -0.028009      4.827645      6.932026
  H       0.374989      4.880239      8.668000
  H       0.934052      1.770746      5.161280
  H       0.629584      3.506913      5.302542
  H       0.586590      1.335397      7.464283
  H       1.578093      2.819350      7.456966
  H      -1.735911      0.896021     10.235755
  H      -0.628110      0.344499      8.973537
  H      -1.288895      3.202415      9.872705
  H       0.320422      2.436964      9.825628
  C      -4.017070      5.265039      7.384542
  C      -5.252950      4.543393      6.979449
  C      -5.810869      4.677460      5.735004
  C      -6.967840      4.020214      5.243395
  N      -7.795261      3.333440      6.130007
  C      -8.875558      2.608412      5.724274
  N      -9.243442      2.456594      4.490247
  C      -8.478299      3.107583      3.520532
  C      -8.836732      2.937010      2.175703
  C      -8.113386      3.556652      1.160548
  C      -7.014769      4.366178      1.482993
  C      -6.635346      4.545550      2.808173
  C      -7.350743      3.924841      3.855481
  C      -1.393827      1.765988      4.093715
  C      -1.392936      0.262286      4.081381
  C      -2.161356     -0.579992      3.365088
  C      -3.235221     -0.246784      2.414704
  N      -4.163677      0.647285      2.761792
  C      -5.162566      0.923822      1.879919
  N      -5.337869      0.393492      0.690295
  C      -4.415491     -0.539169      0.303250
  C      -4.553498     -1.154422     -0.963814
  C      -3.629099     -2.089271     -1.380939
  C      -2.533658     -2.439616     -0.556214
  C      -2.374964     -1.856939      0.684293
  C      -3.315430     -0.902873      1.146072
  C      -3.335953      0.044202      8.308061
  C      -4.434666      0.289960      9.294972
  C      -5.762539      0.093507      9.139586
  C      -6.457714     -0.440631      7.969576
  N      -5.754951     -1.094806      7.040263
  C      -6.414627     -1.539813      5.944963
  N      -7.704801     -1.454329      5.685471
  C      -8.463511     -0.827030      6.633971
  C      -9.862648     -0.735279      6.430436
  C     -10.660649     -0.109675      7.364749
  C     -10.088523      0.460171      8.526296
  C      -8.726323      0.389792      8.746525
  C      -7.879648     -0.267200      7.816862
  H      -3.833551      6.107047      6.691428
  H      -4.167181      5.709432      8.388228
  H      -5.675346      3.857054      7.720854
  H      -5.285820      5.314126      5.019753
  H      -9.443241      2.133462      6.527368
  H      -9.696222      2.302503      1.955809
  H      -8.398363      3.410081      0.118335
  H      -6.446928      4.854767      0.689985
  H      -5.771156      5.170950      3.032844
  H      -0.615036      2.124824      3.392764
  H      -2.346811      2.166010      3.730878
  H      -0.628174     -0.191871      4.720485
  H      -1.934530     -1.646708      3.443103
  H      -5.897053      1.664653      2.213501
  H      -5.401688     -0.864741     -1.585018
  H      -3.737239     -2.563448     -2.357621
  H      -1.808994     -3.175000     -0.908179
  H      -1.520977     -2.123748      1.307416
  H      -2.771212     -0.863304      8.602714
  H      -3.756332     -0.164863      7.319879
  H      -4.112349      0.730098     10.245196
  H      -6.397024      0.390286      9.975500
  H      -5.793980     -2.043292      5.196161
  H     -10.274389     -1.169311      5.518866
  H     -11.738136     -0.043771      7.206687
  H     -10.730601      0.956477      9.255579
  H      -8.311809      0.836838      9.649802
  N      -3.872278      2.138668      5.963823
  N      -4.840524      1.676441      5.236000
  H      -7.618020      3.421667      7.128667
  H      -4.529386      1.214294      4.322384
  H      -5.629815      2.331956      5.135688
94
Coordinates from ORCA-job orca E -6255.922687907971
  N      -2.778538      4.434063      7.444684
  Mo     -2.427173      2.580263      6.859432
  N      -2.423484      1.182992      8.243225
  C      -1.352662      1.144851      9.237754
  C      -0.660082      2.497941      9.311996
  N      -0.492163      3.048742      7.942561
  C      -0.373141      4.527396      7.925095
  C      -1.734574      5.154411      8.179521
  C       0.596943      2.380571      7.188461
  C       0.327888      2.498463      5.695591
  N      -1.095639      2.280789      5.431977
  H      -1.699583      6.210449      7.856505
  H      -1.974497      5.170989      9.260655
  H      -0.023654      4.810562      6.922839
  H       0.376158      4.870892      8.659254
  H       0.940596      1.745278      5.170604
  H       0.645377      3.483678      5.303046
  H       0.582798      1.319690      7.472017
  H       1.579100      2.800442      7.465356
  H      -1.750664      0.899012     10.238376
  H      -0.637742      0.336778      8.985493
  H      -1.295923      3.200826      9.866965
  H       0.312302      2.432427      9.829226
  C      -4.016480      5.252466      7.372995
  C      -5.253744      4.529476      6.972977
  C      -5.817330      4.660814      5.730957
  C      -6.981536      4.007462      5.251183
  N      -7.818981      3.349859      6.151128
  C      -8.912223      2.636181      5.759302
  N      -9.283015      2.467304      4.528377
  C      -8.507729      3.087351      3.546259
  C      -8.870362      2.898219      2.205089
  C      -8.136499      3.485184      1.178145
  C      -7.022299      4.279370      1.484839
  C      -6.638943      4.477129      2.806235
  C      -7.366037      3.891298      3.865426
  C      -1.380410      1.760663      4.087691
  C      -1.373999      0.257134      4.067190
  C      -2.137606     -0.581356      3.342310
  C      -3.205861     -0.241472      2.388026
  N      -4.137932      0.647503      2.737899
  C      -5.131084      0.930131      1.851171
  N      -5.296816      0.411194      0.655256
  C      -4.369061     -0.514626      0.264664
  C      -4.495449     -1.116200     -1.010142
  C      -3.563990     -2.042362     -1.430952
  C      -2.472684     -2.397178     -0.602646
  C      -2.325498     -1.828007      0.645530
  C      -3.273845     -0.883423      1.111276
  C      -3.346955      0.044145      8.311523
  C      -4.443453      0.303373      9.297701
  C      -5.773451      0.116458      9.147463
  C      -6.479700     -0.415155      7.982975
  N      -5.787460     -1.071437      7.047408
  C      -6.457763     -1.511476      5.956602
  N      -7.749424     -1.419149      5.707007
  C      -8.498309     -0.792165      6.663642
  C      -9.899302     -0.698232      6.473758
  C     -10.688051     -0.076275      7.418417
  C     -10.104349      0.488641      8.576588
  C      -8.740140      0.416586      8.783286
  C      -7.902770     -0.237605      7.843164
  H      -3.834922      6.092555      6.677002
  H      -4.164743      5.700131      8.375597
  H      -5.673258      3.843418      7.715823
  H      -5.293300      5.291296      5.009413
  H      -9.487668      2.185967      6.571606
  H      -9.741276      2.275233      1.997627
  H      -8.424901      3.324363      0.138964
  H      -6.444907      4.740940      0.682582
  H      -5.761718      5.088644      3.018360
  H      -0.601841      2.127565      3.390669
  H      -2.334516      2.159103      3.725719
  H      -0.611996     -0.198975      4.708167
  H      -1.912528     -1.648802      3.415175
  H      -5.866962      1.669264      2.184455
  H      -5.340115     -0.823068     -1.634514
  H      -3.663108     -2.505879     -2.413717
  H      -1.742189     -3.125077     -0.958108
  H      -1.474692     -2.097064      1.271981
  H      -2.788523     -0.865135      8.612560
  H      -3.768194     -0.168916      7.324565
  H      -4.115819      0.745282     10.245335
  H      -6.401438      0.420501      9.985619
  H      -5.845199     -2.014788      5.201095
  H     -10.320180     -1.128740      5.564691
  H     -11.766953     -0.009132      7.270957
  H     -10.739059      0.982002      9.314263
  H      -8.316980      0.858856      9.684789
  N      -3.867395      2.126069      5.954087
  N      -4.836578      1.663557      5.227175
  H      -7.634683      3.446846      7.146815
  H      -4.528896      1.199109      4.314142
  H      -5.626746      2.318031      5.128769
94
Coordinates from ORCA-job orca E -6255.922711199234
  N      -2.777667      4.425827      7.433704
  Mo     -2.424636      2.570623      6.854530
  N      -2.426458      1.180095      8.245491
  C      -1.359300      1.145857      9.243957
  C      -0.665593      2.498421      9.313752
  N      -0.492985      3.042146      7.942305
  C      -0.373000      4.520710      7.917971
  C      -1.734686      5.149710      8.166421
  C       0.598006      2.369379      7.195327
  C       0.335293      2.482349      5.700991
  N      -1.087881      2.268442      5.432740
  H      -1.698778      6.204006      7.837886
  H      -1.976548      5.172139      9.247034
  H      -0.021180      4.798815      6.915136
  H       0.374936      4.867191      8.652105
  H       0.947473      1.724870      5.181497
  H       0.657633      3.464774      5.305409
  H       0.580731      1.309576      7.482720
  H       1.579819      2.788461      7.474607
  H      -1.761487      0.906436     10.244460
  H      -0.644629      0.335302      8.999216
  H      -1.302652      3.204572      9.863130
  H       0.305134      2.434703      9.834312
  C      -4.016127      5.242904      7.357808
  C      -5.252474      4.517742      6.958396
  C      -5.815777      4.647466      5.716127
  C      -6.980749      3.994118      5.237675
  N      -7.816603      3.334827      6.138254
  C      -8.913944      2.626773      5.747264
  N      -9.291051      2.466399      4.517046
  C      -8.518015      3.088998      3.534741
  C      -8.888816      2.910528      2.194335
  C      -8.158266      3.501556      1.167302
  C      -7.038829      4.288603      1.473188
  C      -6.647007      4.475275      2.793790
  C      -7.370969      3.885507      3.853007
  C      -1.368235      1.753903      4.085481
  C      -1.363904      0.250600      4.059436
  C      -2.126800     -0.582450      3.328052
  C      -3.189483     -0.233854      2.370630
  N      -4.118679      0.657996      2.720477
  C      -5.106685      0.948835      1.830530
  N      -5.270064      0.434933      0.632111
  C      -4.343804     -0.492140      0.240771
  C      -4.466273     -1.086783     -1.037642
  C      -3.535331     -2.013190     -1.459150
  C      -2.448472     -2.375137     -0.628084
  C      -2.305316     -1.812928      0.623700
  C      -3.253421     -0.868480      1.090138
  C      -3.357006      0.047622      8.323808
  C      -4.450155      0.323006      9.309444
  C      -5.781052      0.135720      9.168007
  C      -6.493200     -0.416211      8.016822
  N      -5.805748     -1.089180      7.089637
  C      -6.481138     -1.546793      6.009245
  N      -7.773710     -1.456732      5.763516
  C      -8.517713     -0.812806      6.712691
  C      -9.918894     -0.717167      6.525409
  C     -10.702612     -0.076352      7.461576
  C     -10.113447      0.506269      8.608156
  C      -8.748707      0.434162      8.811289
  C      -7.916433     -0.238436      7.879723
  H      -3.834465      6.080888      6.659315
  H      -4.165992      5.693880      8.358711
  H      -5.672295      3.832742      7.701889
  H      -5.292672      5.278543      4.994416
  H      -9.487833      2.174656      6.559680
  H      -9.763633      2.292789      1.987571
  H      -8.453246      3.349386      0.128677
  H      -6.463391      4.752633      0.670955
  H      -5.765432      5.080853      3.004950
  H      -0.586916      2.123000      3.392722
  H      -2.320674      2.154816      3.721786
  H      -0.606755     -0.209651      4.703176
  H      -1.907717     -1.651363      3.398605
  H      -5.841536      1.688493      2.164372
  H      -5.307310     -0.788164     -1.664314
  H      -3.631304     -2.471206     -2.444800
  H      -1.718331     -3.103016     -0.984316
  H      -1.458013     -2.087044      1.252756
  H      -2.804015     -0.862136      8.633332
  H      -3.779982     -0.172315      7.339153
  H      -4.118045      0.778353     10.249112
  H      -6.404810      0.454837     10.003765
  H      -5.872320     -2.063250      5.259572
  H     -10.344080     -1.161931      5.625247
  H     -11.781794     -0.008571      7.316516
  H     -10.744210      1.014247      9.339274
  H      -8.321116      0.891255      9.703315
  N      -3.862323      2.113283      5.946563
  N      -4.829820      1.647401      5.218661
  H      -7.630998      3.427098      7.134495
  H      -4.520984      1.189656      4.302499
  H      -5.624809      2.296815      5.124961
94
Coordinates from ORCA-job orca E -6255.922748007674
  N      -2.773114      4.412628      7.419033
  Mo     -2.420034      2.555452      6.847992
  N      -2.433158      1.175643      8.249705
  C      -1.370374      1.144653      9.252948
  C      -0.671626      2.495064      9.315737
  N      -0.492220      3.028827      7.941321
  C      -0.369156      4.506988      7.907131
  C      -1.730261      5.140356      8.147873
  C       0.600100      2.348334      7.203556
  C       0.345770      2.455059      5.707335
  N      -1.077195      2.248184      5.433172
  H      -1.691930      6.192049      7.811357
  H      -1.974188      5.171451      9.227832
  H      -0.014167      4.777448      6.903368
  H       0.377567      4.856945      8.640832
  H       0.956004      1.691083      5.194931
  H       0.675927      3.433282      5.307706
  H       0.576827      1.290022      7.496043
  H       1.582146      2.764741      7.485977
  H      -1.778099      0.915152     10.253475
  H      -0.658195      0.329039      9.018237
  H      -1.308302      3.207154      9.857817
  H       0.297037      2.431651      9.840168
  C      -4.012301      5.227433      7.340042
  C      -5.247305      4.497877      6.944717
  C      -5.813590      4.624227      5.703512
  C      -6.979013      3.968119      5.229981
  N      -7.813961      3.314113      6.135313
  C      -8.914514      2.607925      5.749931
  N      -9.295103      2.443899      4.521208
  C      -8.523159      3.061079      3.534584
  C      -8.899180      2.880633      2.195911
  C      -8.170745      3.467473      1.164936
  C      -7.048005      4.251986      1.465068
  C      -6.650944      4.440525      2.783887
  C      -7.372992      3.855382      3.846952
  C      -1.353149      1.744844      4.080573
  C      -1.347951      0.241868      4.040888
  C      -2.108772     -0.583373      3.298614
  C      -3.168522     -0.223998      2.341314
  N      -4.104250      0.657092      2.700840
  C      -5.090675      0.955153      1.811243
  N      -5.246535      0.457847      0.604918
  C      -4.312550     -0.456876      0.202884
  C      -4.425863     -1.032754     -1.084902
  C      -3.486795     -1.946218     -1.516568
  C      -2.400766     -2.313547     -0.686750
  C      -2.266664     -1.769854      0.574159
  C      -3.223177     -0.839018      1.050856
  C      -3.380078      0.058173      8.344913
  C      -4.468697      0.366068      9.326203
  C      -5.801511      0.186757      9.193655
  C      -6.520733     -0.389502      8.059250
  N      -5.837355     -1.079439      7.141682
  C      -6.518143     -1.560435      6.074899
  N      -7.812260     -1.477353      5.834910
  C      -8.551842     -0.815464      6.775033
  C      -9.953941     -0.723960      6.592504
  C     -10.733340     -0.063508      7.518580
  C     -10.138746      0.543526      8.649635
  C      -8.772947      0.476319      8.847464
  C      -7.944938     -0.215555      7.926261
  H      -3.832666      6.062282      6.637326
  H      -4.162147      5.683069      8.338900
  H      -5.663302      3.812365      7.689881
  H      -5.293496      5.254920      4.979238
  H      -9.487828      2.161095      6.565594
  H      -9.776604      2.265089      1.993714
  H      -8.469996      3.314145      0.127701
  H      -6.473769      4.712237      0.659786
  H      -5.766481      5.043548      2.990396
  H      -0.570318      2.121446      3.393515
  H      -2.304797      2.148149      3.717775
  H      -0.592729     -0.224457      4.682425
  H      -1.890619     -1.653172      3.357807
  H      -5.832250      1.684131      2.153782
  H      -5.266282     -0.730410     -1.710619
  H      -3.575699     -2.389730     -2.509495
  H      -1.664238     -3.030782     -1.051312
  H      -1.420249     -2.047358      1.202945
  H      -2.841101     -0.854886      8.669204
  H      -3.805655     -0.171206      7.363520
  H      -4.129533      0.839791     10.254170
  H      -6.419819      0.530292     10.023828
  H      -5.912555     -2.089566      5.331518
  H     -10.383360     -1.187836      5.704052
  H     -11.813246      0.000739      7.377489
  H     -10.765982      1.067402      9.372490
  H      -8.341218      0.953130      9.727153
  N      -3.855196      2.095243      5.937363
  N      -4.820205      1.624777      5.208584
  H      -7.627305      3.409399      7.131094
  H      -4.508446      1.176759      4.288468
  H      -5.621445      2.267207      5.121077
94
Coordinates from ORCA-job orca E -6255.922785064728
  N      -2.772849      4.397792      7.408700
  Mo     -2.416666      2.540235      6.842246
  N      -2.437675      1.168519      8.251526
  C      -1.376614      1.139527      9.256956
  C      -0.675298      2.488980      9.316052
  N      -0.492175      3.017620      7.940047
  C      -0.369794      4.495658      7.900706
  C      -1.731778      5.128649      8.136841
  C       0.602503      2.334667      7.208179
  C       0.354069      2.438594      5.710914
  N      -1.068071      2.233577      5.432185
  H      -1.693664      6.179277      7.796996
  H      -1.977719      5.162961      9.216253
  H      -0.012947      4.762872      6.896786
  H       0.375086      4.848753      8.634779
  H       0.964760      1.672423      5.202212
  H       0.687416      3.415379      5.310253
  H       0.576878      1.277030      7.502974
  H       1.583797      2.750748      7.493622
  H      -1.786768      0.914836     10.257486
  H      -0.665590      0.321618      9.027068
  H      -1.312053      3.203931      9.854220
  H       0.292272      2.426023      9.842591
  C      -4.013819      5.208901      7.329349
  C      -5.246158      4.474174      6.936120
  C      -5.814739      4.599626      5.695858
  C      -6.978668      3.941003      5.222847
  N      -7.810315      3.283247      6.128132
  C      -8.908714      2.573589      5.743204
  N      -9.289180      2.408354      4.514570
  C      -8.521324      3.030777      3.528045
  C      -8.898593      2.851692      2.189538
  C      -8.175682      3.445885      1.158855
  C      -7.057572      4.236876      1.459118
  C      -6.659023      4.423878      2.777734
  C      -7.374987      3.830626      3.840427
  C      -1.339503      1.739936      4.075073
  C      -1.332702      0.237506      4.023069
  C      -2.090646     -0.581294      3.270674
  C      -3.147665     -0.212625      2.313691
  N      -4.085143      0.664094      2.679442
  C      -5.069332      0.970468      1.790141
  N      -5.220223      0.486610      0.577689
  C      -4.284361     -0.423265      0.169079
  C      -4.392817     -0.985525     -1.125126
  C      -3.452213     -1.894584     -1.562768
  C      -2.369453     -2.270892     -0.732675
  C      -2.240023     -1.740426      0.534323
  C      -3.198038     -0.814255      1.016899
  C      -3.400394      0.066486      8.363066
  C      -4.483556      0.405999      9.340349
  C      -5.818424      0.235370      9.216873
  C      -6.544484     -0.363069      8.098508
  N      -5.865788     -1.074364      7.193811
  C      -6.552078     -1.581177      6.142568
  N      -7.847763     -1.505402      5.908626
  C      -8.581949     -0.819640      6.835495
  C      -9.984904     -0.731699      6.657589
  C     -10.759092     -0.046211      7.569703
  C     -10.158434      0.589302      8.681823
  C      -8.791842      0.524884      8.875390
  C      -7.969068     -0.191500      7.968462
  H      -3.837451      6.042846      6.624738
  H      -4.164257      5.666127      8.327433
  H      -5.657824      3.786391      7.681926
  H      -5.297714      5.232888      4.971672
  H      -9.480797      2.126160      6.559185
  H      -9.772971      2.231848      1.987216
  H      -8.475971      3.293764      0.121740
  H      -6.488193      4.703518      0.654057
  H      -5.778303      5.032300      2.984359
  H      -0.554642      2.122641      3.393645
  H      -2.290113      2.145297      3.712085
  H      -0.578979     -0.233782      4.662682
  H      -1.871750     -1.651438      3.319572
  H      -5.812287      1.695633      2.137914
  H      -5.230857     -0.676575     -1.750807
  H      -3.537461     -2.327710     -2.560585
  H      -1.631755     -2.984521     -1.101919
  H      -1.396294     -2.024951      1.163631
  H      -2.875652     -0.850484      8.699465
  H      -3.829421     -0.169841      7.384844
  H      -4.136566      0.898665     10.255408
  H      -6.431327      0.603672     10.040486
  H      -5.950264     -2.128061      5.409172
  H     -10.419050     -1.218047      5.783547
  H     -11.839551      0.016009      7.432010
  H     -10.781524      1.133381      9.393223
  H      -8.355400      1.023854      9.740429
  N      -3.848667      2.075546      5.928966
  N      -4.809049      1.598211      5.197526
  H      -7.623225      3.381249      7.123818
  H      -4.491813      1.168885      4.270130
  H      -5.619509      2.229985      5.119292
94
Coordinates from ORCA-job orca E -6255.922811406697
  N      -2.775779      4.380306      7.400387
  Mo     -2.414170      2.523588      6.836539
  N      -2.441104      1.161296      8.254390
  C      -1.380608      1.135519      9.260911
  C      -0.677576      2.484448      9.315029
  N      -0.492651      3.007397      7.936994
  C      -0.372849      4.485459      7.891562
  C      -1.736194      5.116355      8.125239
  C       0.604368      2.322753      7.210376
  C       0.360812      2.423164      5.712114
  N      -1.060684      2.219973      5.429869
  H      -1.700533      6.165746      7.781275
  H      -1.982189      5.154320      9.204535
  H      -0.016237      4.749385      6.886730
  H       0.371031      4.843031      8.624506
  H       0.971540      1.654307      5.207350
  H       0.697279      3.398069      5.309345
  H       0.577311      1.265839      7.507748
  H       1.584799      2.739234      7.498137
  H      -1.792054      0.915586     10.261897
  H      -0.670307      0.315857      9.035373
  H      -1.314300      3.202011      9.849660
  H       0.289560      2.422830      9.842524
  C      -4.020874      5.184591      7.324484
  C      -5.249292      4.442749      6.932384
  C      -5.819839      4.570192      5.693146
  C      -6.981009      3.910427      5.215670
  N      -7.814042      3.248178      6.116316
  C      -8.912460      2.541471      5.725650
  N      -9.289041      2.379889      4.495339
  C      -8.518494      3.005870      3.513199
  C      -8.891487      2.831147      2.172938
  C      -8.166836      3.430775      1.146604
  C      -7.051651      4.223379      1.453146
  C      -6.657144      4.405816      2.773638
  C      -7.374250      3.806083      3.831940
  C      -1.328334      1.737216      4.067854
  C      -1.313518      0.235584      4.001022
  C      -2.067308     -0.579347      3.240116
  C      -3.127624     -0.206518      2.288073
  N      -4.073662      0.655769      2.666036
  C      -5.061408      0.964429      1.781419
  N      -5.207574      0.496223      0.562224
  C      -4.263294     -0.399212      0.141219
  C      -4.366673     -0.945114     -1.160386
  C      -3.418156     -1.840128     -1.609816
  C      -2.332358     -2.218176     -0.784503
  C      -2.207585     -1.703353      0.489376
  C      -3.173480     -0.791797      0.983786
  C      -3.418097      0.074442      8.382887
  C      -4.496041      0.445637      9.354502
  C      -5.832815      0.282816      9.240465
  C      -6.566737     -0.336933      8.139032
  N      -5.894215     -1.067826      7.245260
  C      -6.587173     -1.596381      6.209264
  N      -7.884377     -1.524961      5.982254
  C      -8.611754     -0.817158      6.897610
  C     -10.015472     -0.729541      6.725229
  C     -10.782819     -0.020304      7.624880
  C     -10.174684      0.638206      8.719429
  C      -8.807490      0.572864      8.908315
  C      -7.991529     -0.166071      8.013565
  H      -3.850834      6.019897      6.619881
  H      -4.171955      5.640693      8.323054
  H      -5.654377      3.749516      7.677143
  H      -5.305216      5.208523      4.971749
  H      -9.488543      2.093808      6.538417
  H      -9.764262      2.210638      1.965689
  H      -8.463873      3.282163      0.108045
  H      -6.481482      4.694983      0.651549
  H      -5.778563      5.015594      2.985180
  H      -0.544445      2.130739      3.391380
  H      -2.280428      2.141076      3.707379
  H      -0.556388     -0.238134      4.634763
  H      -1.841553     -1.648555      3.276178
  H      -5.811583      1.677169      2.139666
  H      -5.207346     -0.635278     -1.782082
  H      -3.499550     -2.260689     -2.613309
  H      -1.588605     -2.920580     -1.163014
  H      -1.361688     -1.989028      1.115236
  H      -2.907350     -0.845323      8.732829
  H      -3.849762     -0.170231      7.407881
  H      -4.141382      0.959114     10.255086
  H      -6.439762      0.677103     10.056366
  H      -5.990050     -2.158698      5.483868
  H     -10.455493     -1.234356      5.864687
  H     -11.863672      0.043009      7.490792
  H     -10.792473      1.200730      9.421024
  H      -8.365205      1.089605      9.759851
  N      -3.843862      2.052490      5.923005
  N      -4.799806      1.565729      5.191262
  H      -7.630873      3.343353      7.111557
  H      -4.478205      1.149280      4.259498
  H      -5.620465      2.184736      5.121352
94
Coordinates from ORCA-job orca E -6255.922832480599
  N      -2.785102      4.363852      7.397049
  Mo     -2.414682      2.508544      6.834765
  N      -2.441140      1.152724      8.258362
  C      -1.379370      1.130492      9.264007
  C      -0.679524      2.480975      9.316137
  N      -0.496113      3.002096      7.937194
  C      -0.382809      4.480615      7.889362
  C      -1.749193      5.105194      8.121873
  C       0.604782      2.320871      7.213237
  C       0.363645      2.419342      5.714603
  N      -1.056614      2.211882      5.430066
  H      -1.718472      6.154564      7.777393
  H      -1.995971      5.142566      9.201004
  H      -0.027165      4.744709      6.884241
  H       0.359109      4.842861      8.622027
  H       0.977357      1.651770      5.211464
  H       0.698125      3.394894      5.311659
  H       0.581114      1.264138      7.511569
  H       1.583045      2.741299      7.502596
  H      -1.789602      0.910295     10.265389
  H      -0.667215      0.312511      9.038464
  H      -1.317990      3.197641      9.849818
  H       0.287951      2.422635      9.843357
  C      -4.034041      5.162134      7.321515
  C      -5.258800      4.415193      6.926673
  C      -5.825831      4.541830      5.685813
  C      -6.983449      3.881360      5.201598
  N      -7.817685      3.211284      6.095677
  C      -8.914354      2.506202      5.696861
  N      -9.285370      2.349662      4.464235
  C      -8.512453      2.982589      3.488334
  C      -8.879636      2.813794      2.145708
  C      -8.154484      3.423289      1.125547
  C      -7.045136      4.220544      1.440836
  C      -6.655846      4.396415      2.763800
  C      -7.372466      3.785224      3.815918
  C      -1.320439      1.736614      4.064746
  C      -1.306704      0.235722      3.988287
  C      -2.057684     -0.572595      3.217622
  C      -3.112794     -0.189238      2.264467
  N      -4.050327      0.682183      2.643044
  C      -5.031573      1.005620      1.756765
  N      -5.179094      0.543774      0.535143
  C      -4.244323     -0.361391      0.113973
  C      -4.350391     -0.901287     -1.189944
  C      -3.411542     -1.806112     -1.640000
  C      -2.332872     -2.200064     -0.812869
  C      -2.205356     -1.691069      0.463092
  C      -3.161553     -0.769762      0.958228
  C      -3.425937      0.075284      8.400504
  C      -4.497163      0.465717      9.372038
  C      -5.835246      0.306297      9.268229
  C      -6.575639     -0.329624      8.180382
  N      -5.909938     -1.084620      7.301427
  C      -6.608911     -1.632775      6.279761
  N      -7.906556     -1.559489      6.055415
  C      -8.626381     -0.824015      6.954596
  C     -10.029810     -0.729628      6.783048
  C     -10.789310      0.008598      7.665893
  C     -10.173643      0.689226      8.742565
  C      -8.806716      0.616787      8.930855
  C      -7.998904     -0.151153      8.053441
  H      -3.867334      5.999167      6.618106
  H      -4.188325      5.616611      8.320329
  H      -5.664046      3.721666      7.671017
  H      -5.309751      5.182434      4.967504
  H      -9.494468      2.055563      6.505085
  H      -9.748697      2.190394      1.931568
  H      -8.446907      3.279135      0.085059
  H      -6.475442      4.700853      0.644098
  H      -5.781962      5.010402      2.982199
  H      -0.533365      2.132851      3.393552
  H      -2.270653      2.143660      3.702910
  H      -0.553370     -0.243313      4.622600
  H      -1.834306     -1.642471      3.247562
  H      -5.774982      1.724821      2.115706
  H      -5.185596     -0.579007     -1.812685
  H      -3.495027     -2.222019     -2.645250
  H      -1.596642     -2.910276     -1.191536
  H      -1.364490     -1.989925      1.089530
  H      -2.922265     -0.845967      8.756380
  H      -3.862880     -0.174158      7.429093
  H      -4.134845      0.993758     10.261117
  H      -6.436895      0.717403     10.079698
  H      -6.016865     -2.215313      5.566307
  H     -10.475817     -1.252501      5.936469
  H     -11.869835      0.078041      7.532023
  H     -10.785450      1.274120      9.431001
  H      -8.358245      1.150095      9.768825
  N      -3.841632      2.028886      5.921570
  N      -4.793469      1.533209      5.188902
  H      -7.639355      3.306138      7.094576
  H      -4.467918      1.144895      4.246712
  H      -5.625161      2.138347      5.133137
94
Coordinates from ORCA-job orca E -6255.922856176498
  N      -2.793264      4.350514      7.396334
  Mo     -2.413162      2.499472      6.828016
  N      -2.441296      1.143018      8.250352
  C      -1.378207      1.118125      9.254922
  C      -0.680980      2.469712      9.312590
  N      -0.498190      2.996929      7.935749
  C      -0.392051      4.476192      7.893398
  C      -1.761847      5.093285      8.126253
  C       0.607152      2.323400      7.211437
  C       0.368565      2.427139      5.712950
  N      -1.049980      2.213935      5.425012
  H      -1.735726      6.144467      7.786924
  H      -2.010740      5.124158      9.205112
  H      -0.036171      4.745710      6.889803
  H       0.346899      4.839551      8.628512
  H       0.987121      1.664983      5.207496
  H       0.698916      3.406226      5.315127
  H       0.587227      1.265367      7.505485
  H       1.582975      2.746788      7.504671
  H      -1.787345      0.892271     10.255433
  H      -0.664610      0.302717      9.024825
  H      -1.321008      3.182842      9.849118
  H       0.286525      2.411190      9.839680
  C      -4.048075      5.140784      7.327391
  C      -5.267912      4.388885      6.925656
  C      -5.833288      4.521761      5.684623
  C      -6.986746      3.861597      5.191099
  N      -7.819962      3.177119      6.075534
  C      -8.913419      2.472975      5.666091
  N      -9.280681      2.328678      4.430886
  C      -8.507719      2.975437      3.464029
  C      -8.870677      2.819675      2.118696
  C      -8.146960      3.445306      1.107330
  C      -7.044042      4.246671      1.434502
  C      -6.658795      4.409438      2.760300
  C      -7.372881      3.780438      3.803493
  C      -1.309635      1.744897      4.056848
  C      -1.290735      0.244520      3.972895
  C      -2.037365     -0.563087      3.197142
  C      -3.091975     -0.179343      2.244289
  N      -4.027282      0.695011      2.622136
  C      -5.006902      1.020856      1.735184
  N      -5.154386      0.560051      0.513087
  C      -4.222734     -0.348843      0.093159
  C      -4.329959     -0.888848     -1.210651
  C      -3.394813     -1.798036     -1.659546
  C      -2.318578     -2.196146     -0.831239
  C      -2.189718     -1.686754      0.444441
  C      -3.142253     -0.761042      0.938532
  C      -3.435972      0.076306      8.400332
  C      -4.499369      0.485037      9.372987
  C      -5.838835      0.331703      9.280391
  C      -6.589648     -0.320224      8.209540
  N      -5.934628     -1.099118      7.343442
  C      -6.645428     -1.671119      6.343243
  N      -7.945340     -1.600705      6.130787
  C      -8.653682     -0.837655      7.015905
  C     -10.058578     -0.742497      6.855943
  C     -10.805982      0.025533      7.723693
  C     -10.176684      0.735548      8.773232
  C      -8.808471      0.661213      8.950975
  C      -8.012861     -0.136829      8.089229
  H      -3.886840      5.984813      6.631101
  H      -4.205507      5.585876      8.329939
  H      -5.669020      3.686860      7.664250
  H      -5.318777      5.171256      4.973126
  H      -9.495089      2.012516      6.467690
  H      -9.735648      2.193863      1.895299
  H      -8.435794      3.310877      0.064544
  H      -6.476420      4.740710      0.644719
  H      -5.790406      5.027777      2.988151
  H      -0.521918      2.146331      3.389445
  H      -2.260016      2.151161      3.694696
  H      -0.536464     -0.234930      4.605820
  H      -1.809140     -1.631946      3.222626
  H      -5.747587      1.743334      2.092856
  H      -5.163370     -0.563208     -1.834037
  H      -3.479322     -2.214167     -2.664627
  H      -1.585161     -2.909892     -1.208727
  H      -1.350327     -1.989260      1.071053
  H      -2.941578     -0.848844      8.758791
  H      -3.878776     -0.173094      7.431257
  H      -4.128234      1.024653     10.251498
  H      -6.432853      0.758566     10.089259
  H      -6.062564     -2.275566      5.640638
  H     -10.515180     -1.288067      6.029573
  H     -11.887421      0.096436      7.598231
  H     -10.779081      1.343959      9.449444
  H      -8.349251      1.216494      9.768538
  N      -3.836212      2.016008      5.911101
  N      -4.781888      1.514742      5.173818
  H      -7.643719      3.255495      7.073891
  H      -4.452704      1.138040      4.228455
  H      -5.621753      2.108506      5.124800
94
Coordinates from ORCA-job orca E -6255.922874318730
  N      -2.799353      4.340042      7.397986
  Mo     -2.412412      2.491422      6.828021
  N      -2.438793      1.141680      8.256212
  C      -1.373200      1.119064      9.258380
  C      -0.677123      2.471276      9.311948
  N      -0.497990      2.995925      7.933545
  C      -0.397296      4.475518      7.887928
  C      -1.768816      5.087968      8.123583
  C       0.608743      2.324329      7.209569
  C       0.369449      2.425259      5.710940
  N      -1.048954      2.210233      5.424090
  H      -1.748074      6.138782      7.782768
  H      -2.014772      5.119358      9.203147
  H      -0.045290      4.744246      6.882733
  H       0.342418      4.843065      8.620158
  H       0.988646      1.662785      5.206680
  H       0.698639      3.403883      5.311022
  H       0.591566      1.266632      7.505100
  H       1.583644      2.750448      7.501922
  H      -1.780148      0.894158     10.259970
  H      -0.659417      0.304094      9.027689
  H      -1.316597      3.184796      9.848585
  H       0.291722      2.414821      9.836744
  C      -4.059613      5.122520      7.336843
  C      -5.276073      4.367226      6.929654
  C      -5.837301      4.504990      5.687321
  C      -6.985796      3.845408      5.182451
  N      -7.821182      3.147503      6.054862
  C      -8.913880      2.450033      5.631462
  N      -9.276063      2.321495      4.393108
  C      -8.496872      2.977101      3.437288
  C      -8.852085      2.835054      2.088400
  C      -8.122213      3.470554      1.087648
  C      -7.020937      4.267985      1.429465
  C      -6.643326      4.416784      2.759107
  C      -7.363663      3.777612      3.791735
  C      -1.309657      1.746460      4.054018
  C      -1.289120      0.246564      3.963158
  C      -2.035923     -0.559116      3.185330
  C      -3.093971     -0.174575      2.236723
  N      -4.030383      0.696514      2.619927
  C      -5.012673      1.023180      1.736323
  N      -5.162382      0.565979      0.513115
  C      -4.229939     -0.339622      0.087936
  C      -4.339561     -0.875428     -1.217438
  C      -3.403590     -1.780795     -1.672190
  C      -2.324102     -2.179059     -0.848275
  C      -2.192880     -1.673836      0.428833
  C      -3.146276     -0.752218      0.929107
  C      -3.439103      0.082204      8.416312
  C      -4.501455      0.507764      9.382584
  C      -5.840861      0.355533      9.290761
  C      -6.590280     -0.314620      8.230563
  N      -5.936019     -1.114636      7.383193
  C      -6.648383     -1.711349      6.398561
  N      -7.948844     -1.646627      6.186720
  C      -8.655678     -0.859508      7.051890
  C     -10.060901     -0.767536      6.892094
  C     -10.805775      0.026271      7.738753
  C     -10.173793      0.765992      8.765906
  C      -8.805396      0.694868      8.943237
  C      -8.012623     -0.129722      8.104093
  H      -3.904058      5.972682      6.646797
  H      -4.218516      5.559317      8.342779
  H      -5.676320      3.660237      7.663865
  H      -5.321374      5.160749      4.982554
  H      -9.499900      1.979957      6.424134
  H      -9.716045      2.212013      1.853634
  H      -8.404909      3.346701      0.041875
  H      -6.448215      4.769491      0.648125
  H      -5.775651      5.031815      2.998274
  H      -0.523144      2.152011      3.387706
  H      -2.260912      2.153084      3.694841
  H      -0.532459     -0.234648      4.591908
  H      -1.804733     -1.627457      3.205911
  H      -5.754254      1.742505      2.098299
  H      -5.175491     -0.549428     -1.837264
  H      -3.489858     -2.193524     -2.678519
  H      -1.589981     -2.889701     -1.230214
  H      -1.350492     -1.976696      1.051234
  H      -2.950841     -0.842373      8.784202
  H      -3.882976     -0.174569      7.449535
  H      -4.129483      1.060693     10.252459
  H      -6.435496      0.795345     10.092262
  H      -6.066735     -2.333769      5.710744
  H     -10.519747     -1.336219      6.082680
  H     -11.887382      0.094708      7.613360
  H     -10.774327      1.394638      9.425045
  H      -8.343448      1.272837      9.743352
  N      -3.836237      2.001373      5.916090
  N      -4.781420      1.492470      5.182980
  H      -7.650060      3.212888      7.056150
  H      -4.453947      1.128201      4.232411
  H      -5.629795      2.074418      5.145517
94
Coordinates from ORCA-job orca E -6255.922884389139
  N      -2.805834      4.335314      7.402060
  Mo     -2.413564      2.489936      6.826338
  N      -2.437033      1.138276      8.252754
  C      -1.370465      1.114342      9.253685
  C      -0.676784      2.467606      9.309792
  N      -0.500161      2.995829      7.932462
  C      -0.403717      4.475849      7.889856
  C      -1.776639      5.084494      8.127979
  C       0.608014      2.328872      7.206386
  C       0.367737      2.431819      5.707995
  N      -1.050294      2.213835      5.421560
  H      -1.759090      6.136066      7.789336
  H      -2.021530      5.113019      9.207915
  H      -0.053489      4.747387      6.884762
  H       0.335862      4.843902      8.621935
  H       0.988672      1.671780      5.202197
  H       0.694237      3.411936      5.309570
  H       0.594053      1.270534      7.499836
  H       1.581934      2.757088      7.498969
  H      -1.776395      0.886517     10.255022
  H      -0.655827      0.300944      9.020298
  H      -1.316815      3.178752      9.848916
  H       0.292781      2.411676      9.833307
  C      -4.069695      5.112747      7.347127
  C      -5.283926      4.356900      6.933703
  C      -5.841840      4.498185      5.690240
  C      -6.987411      3.837617      5.180387
  N      -7.826200      3.138858      6.049045
  C      -8.917403      2.441864      5.620609
  N      -9.274951      2.314829      4.380781
  C      -8.490548      2.969169      3.428258
  C      -8.839488      2.826524      2.077812
  C      -8.102804      3.458807      1.079995
  C      -7.000543      4.252890      1.426472
  C      -6.629467      4.402444      2.757859
  C      -7.357607      3.767688      3.787719
  C      -1.311400      1.751607      4.050956
  C      -1.289314      0.251833      3.958512
  C      -2.036034     -0.554207      3.181003
  C      -3.095616     -0.171384      2.233553
  N      -4.035700      0.695163      2.618373
  C      -5.019087      1.019241      1.734917
  N      -5.167563      0.562564      0.511387
  C      -4.231176     -0.338277      0.084632
  C      -4.338796     -0.872670     -1.221504
  C      -3.398371     -1.772415     -1.678181
  C      -2.316351     -2.166275     -0.855437
  C      -2.187323     -1.662637      0.422522
  C      -3.145311     -0.746912      0.924833
  C      -3.437569      0.078652      8.412713
  C      -4.496975      0.503738      9.382616
  C      -5.836785      0.354960      9.292722
  C      -6.591012     -0.312996      8.234747
  N      -5.942818     -1.116729      7.386397
  C      -6.662148     -1.713595      6.406691
  N      -7.963465     -1.645476      6.201029
  C      -8.663723     -0.852613      7.066463
  C     -10.069220     -0.754933      6.912481
  C     -10.806612      0.046890      7.758266
  C     -10.166522      0.790146      8.777792
  C      -8.797693      0.713564      8.949186
  C      -8.012777     -0.120280      8.111659
  H      -3.917033      5.968940      6.664006
  H      -4.230022      5.540645      8.356648
  H      -5.684741      3.645407      7.663174
  H      -5.325121      5.156995      4.988916
  H      -9.506448      1.970340      6.410300
  H      -9.703779      2.205313      1.839474
  H      -8.380629      3.334542      0.032965
  H      -6.421585      4.750882      0.647477
  H      -5.760301      5.013993      3.000554
  H      -0.526221      2.159222      3.384400
  H      -2.263610      2.157410      3.693420
  H      -0.531043     -0.229075      4.585556
  H      -1.802477     -1.622087      3.200217
  H      -5.763805      1.734878      2.097807
  H      -5.176622     -0.549836     -1.840435
  H      -3.482980     -2.183954     -2.685138
  H      -1.578551     -2.872267     -1.238895
  H      -1.342839     -1.961925      1.043849
  H      -2.948669     -0.846509      8.778175
  H      -3.884559     -0.177017      7.447025
  H      -4.122370      1.052656     10.253863
  H      -6.428647      0.793314     10.097193
  H      -6.086206     -2.339014      5.716863
  H     -10.534397     -1.325643      6.108098
  H     -11.888524      0.118993      7.637739
  H     -10.761054      1.426232      9.435208
  H      -8.328660      1.295305      9.742464
  N      -3.837478      1.998596      5.915394
  N      -4.783162      1.489348      5.183519
  H      -7.662165      3.205339      7.049610
  H      -4.457490      1.125741      4.232126
  H      -5.633406      2.068470      5.149182
94
Coordinates from ORCA-job orca E -6255.922890529664
  N      -2.806060      4.337160      7.403150
  Mo     -2.413024      2.492623      6.825670
  N      -2.435870      1.138980      8.250419
  C      -1.369586      1.114008      9.251497
  C      -0.676377      2.467495      9.309281
  N      -0.499907      2.997379      7.932556
  C      -0.404063      4.477471      7.891579
  C      -1.777136      5.085508      8.130231
  C       0.608615      2.331799      7.205770
  C       0.368052      2.435910      5.707525
  N      -1.049792      2.216565      5.421091
  H      -1.759651      6.137546      7.793012
  H      -2.022155      5.112523      9.210192
  H      -0.053842      4.750189      6.886790
  H       0.335333      4.844996      8.624110
  H       0.989827      1.677221      5.200772
  H       0.693281      3.416929      5.310275
  H       0.595458      1.273204      7.498334
  H       1.582298      2.760450      7.498511
  H      -1.775583      0.884901     10.252497
  H      -0.654687      0.301095      9.017205
  H      -1.316561      3.177805      9.849330
  H       0.293227      2.411304      9.832722
  C      -4.070283      5.114101      7.350649
  C      -5.283948      4.359692      6.933725
  C      -5.840329      4.502647      5.689664
  C      -6.985705      3.842090      5.179377
  N      -7.822647      3.141090      6.047715
  C      -8.912522      2.441934      5.619570
  N      -9.271738      2.316810      4.380017
  C      -8.490450      2.975396      3.427792
  C      -8.842300      2.836502      2.077703
  C      -8.108489      3.472580      1.080162
  C      -7.005986      4.266386      1.426577
  C      -6.632175      4.412455      2.757573
  C      -7.357808      3.774415      3.787182
  C      -1.310955      1.752340      4.051250
  C      -1.291752      0.252353      3.962205
  C      -2.040093     -0.553833      3.186486
  C      -3.097740     -0.170872      2.236983
  N      -4.035913      0.699428      2.617950
  C      -5.018234      1.022104      1.732706
  N      -5.167110      0.561022      0.510896
  C      -4.232414     -0.343437      0.088020
  C      -4.340609     -0.882881     -1.215986
  C      -3.401938     -1.786571     -1.668500
  C      -2.321257     -2.179589     -0.843529
  C      -2.191913     -1.671196      0.432514
  C      -3.147986     -0.751168      0.930429
  C      -3.435074      0.077347      8.407944
  C      -4.494911      0.498585      9.379420
  C      -5.834634      0.349600      9.288299
  C      -6.588394     -0.316179      8.228574
  N      -5.939461     -1.117176      7.378388
  C      -6.658927     -1.713609      6.398315
  N      -7.960597     -1.647985      6.194528
  C      -8.661330     -0.856842      7.061129
  C     -10.067127     -0.761419      6.908692
  C     -10.804840      0.039128      7.755411
  C     -10.164720      0.783655      8.774006
  C      -8.795689      0.708418      8.944474
  C      -8.010526     -0.124594      8.106346
  H      -3.917316      5.973048      6.671086
  H      -4.231121      5.537543      8.361981
  H      -5.686623      3.646964      7.661048
  H      -5.324010      5.162956      4.989538
  H      -9.498646      1.966737      6.409213
  H      -9.706522      2.215171      1.839463
  H      -8.388735      3.351447      0.033410
  H      -6.429004      4.767054      0.647820
  H      -5.762855      5.023833      3.000145
  H      -0.524821      2.157095      3.384113
  H      -2.262279      2.159243      3.692481
  H      -0.534931     -0.228672      4.590894
  H      -1.809083     -1.622202      3.208593
  H      -5.761162      1.741386      2.092095
  H      -5.177396     -0.560702     -1.836653
  H      -3.486997     -2.202097     -2.673785
  H      -1.584772     -2.888723     -1.223706
  H      -1.348676     -1.969964      1.055802
  H      -2.944274     -0.847596      8.771462
  H      -3.881908     -0.177268      7.441900
  H      -4.121096      1.043640     10.253347
  H      -6.427260      0.784205     10.094318
  H      -6.082860     -2.336342      5.706232
  H     -10.532301     -1.332439      6.104515
  H     -11.887005      0.109379      7.636105
  H     -10.759371      1.419793      9.431245
  H      -8.326214      1.291676      9.736410
  N      -3.836902      2.001657      5.914508
  N      -4.782759      1.492902      5.182694
  H      -7.655908      3.207891      7.048698
  H      -4.457644      1.131197      4.230219
  H      -5.633006      2.071881      5.149657
94
Coordinates from ORCA-job orca E -6255.922893531594
  N      -2.809617      4.331139      7.401624
  Mo     -2.412839      2.487956      6.823281
  N      -2.435600      1.135194      8.248994
  C      -1.369448      1.110788      9.250261
  C      -0.677254      2.464858      9.308358
  N      -0.501168      2.994995      7.931688
  C      -0.407886      4.475249      7.890651
  C      -1.781998      5.080830      8.129131
  C       0.608974      2.331401      7.205599
  C       0.369288      2.435484      5.707258
  N      -1.047966      2.213707      5.419935
  H      -1.766073      6.133048      7.792336
  H      -2.027288      5.107030      9.209058
  H      -0.057948      4.748572      6.885936
  H       0.330671      4.844173      8.623343
  H       0.992625      1.678043      5.200565
  H       0.693086      3.417243      5.310625
  H       0.597322      1.272748      7.498037
  H       1.581743      2.761608      7.499093
  H      -1.775405      0.881348     10.251169
  H      -0.653920      0.298414      9.016038
  H      -1.318055      3.174478      9.848550
  H       0.292438      2.409542      9.831741
  C      -4.075814      5.104817      7.352799
  C      -5.287142      4.349260      6.931970
  C      -5.841574      4.493437      5.687068
  C      -6.985941      3.832533      5.174965
  N      -7.823499      3.131052      6.042172
  C      -8.912592      2.431407      5.612842
  N      -9.270716      2.306824      4.372890
  C      -8.490032      2.968021      3.421886
  C      -8.842317      2.832202      2.071596
  C      -8.109497      3.471465      1.075334
  C      -7.007498      4.265299      1.423259
  C      -6.633234      4.408366      2.754463
  C      -7.357942      3.767155      3.782761
  C      -1.307626      1.750757      4.049355
  C      -1.288857      0.250904      3.958837
  C      -2.036762     -0.553566      3.180891
  C      -3.092538     -0.167697      2.230418
  N      -4.030386      0.702812      2.611637
  C      -5.011070      1.028198      1.725511
  N      -5.158321      0.569803      0.502502
  C      -4.223752     -0.334600      0.079180
  C      -4.330308     -0.871275     -1.226087
  C      -3.391774     -1.775014     -1.678829
  C      -2.312867     -2.170801     -0.852839
  C      -2.185142     -1.665093      0.424432
  C      -3.141131     -0.745106      0.922529
  C      -3.437689      0.076884      8.410580
  C      -4.494543      0.504608      9.382690
  C      -5.834911      0.359468      9.294434
  C      -6.592086     -0.309337      8.238959
  N      -5.946110     -1.115985      7.391950
  C      -6.668838     -1.717809      6.417443
  N      -7.971198     -1.653706      6.218083
  C      -8.668627     -0.855468      7.080756
  C     -10.074674     -0.759274      6.931262
  C     -10.808831      0.049772      7.772984
  C     -10.164887      0.801801      8.783662
  C      -8.795651      0.724985      8.951889
  C      -8.014165     -0.116464      8.118876
  H      -3.924722      5.967318      6.677313
  H      -4.237844      5.522872      8.366205
  H      -5.690520      3.634401      7.656927
  H      -5.325571      5.155715      4.988602
  H      -9.498942      1.955585      6.401860
  H      -9.706186      2.210827      1.832194
  H      -8.390246      3.352914      0.028423
  H      -6.431296      4.768468      0.645531
  H      -5.764332      5.019863      2.998239
  H      -0.520472      2.155789      3.383595
  H      -2.258270      2.158438      3.689608
  H      -0.533193     -0.231254      4.588022
  H      -1.806661     -1.622135      3.201414
  H      -5.754024      1.747276      2.085261
  H      -5.165744     -0.547040     -1.847501
  H      -3.475613     -2.188509     -2.685052
  H      -1.576418     -2.879864     -1.233223
  H      -1.343435     -1.966048      1.048712
  H      -2.949131     -0.848528      8.775955
  H      -3.886477     -0.178881      7.445829
  H      -4.117575      1.051916     10.253796
  H      -6.425343      0.799462     10.099173
  H      -6.095321     -2.344954      5.727260
  H     -10.542877     -1.335958      6.132901
  H     -11.891168      0.120884      7.655741
  H     -10.756744      1.445084      9.436449
  H      -8.322763      1.314247      9.737346
  N      -3.835703      1.994344      5.911987
  N      -4.780308      1.482647      5.180325
  H      -7.657698      3.198568      7.043947
  H      -4.454952      1.127669      4.225315
  H      -5.633770      2.056889      5.151487
94
Coordinates from ORCA-job orca E -6255.922894974228
  N      -2.810255      4.335323      7.405165
  Mo     -2.414010      2.492643      6.824889
  N      -2.433629      1.137642      8.248678
  C      -1.366042      1.112463      9.248377
  C      -0.674467      2.466880      9.307340
  N      -0.500735      2.998759      7.931031
  C      -0.407934      4.479070      7.891611
  C      -1.781812      5.083943      8.132665
  C       0.608660      2.336577      7.202437
  C       0.366079      2.441374      5.704604
  N      -1.051378      2.217391      5.419668
  H      -1.766287      6.136701      7.797479
  H      -2.025836      5.108487      9.212911
  H      -0.059404      4.753707      6.886757
  H       0.331454      4.847433      8.623764
  H       0.989664      1.685409      5.196096
  H       0.687561      3.424051      5.308392
  H       0.598576      1.277750      7.494288
  H       1.581568      2.767546      7.494373
  H      -1.770122      0.881164     10.249621
  H      -0.650263      0.300985      9.011714
  H      -1.314720      3.175457      9.849544
  H       0.296093      2.411391      9.829090
  C      -4.076530      5.109238      7.360399
  C      -5.287853      4.355757      6.936508
  C      -5.840155      4.501021      5.690719
  C      -6.984593      3.840821      5.177596
  N      -7.823335      3.140584      6.044528
  C      -8.911111      2.439273      5.614720
  N      -9.267401      2.312755      4.374414
  C      -8.486609      2.974405      3.423787
  C      -8.837654      2.837772      2.073252
  C      -8.104357      3.477023      1.077327
  C      -7.003010      4.271535      1.425780
  C      -6.629979      4.415498      2.757230
  C      -7.355373      3.774525      3.785192
  C      -1.312905      1.750198      4.050815
  C      -1.295771      0.249971      3.965217
  C      -2.045173     -0.556319      3.190496
  C      -3.101584     -0.172462      2.239785
  N      -4.039002      0.699015      2.619665
  C      -5.020273      1.022771      1.733577
  N      -5.168393      0.561836      0.511664
  C      -4.234293     -0.343636      0.089623
  C      -4.341872     -0.883033     -1.214419
  C      -3.403866     -1.787967     -1.665877
  C      -2.324454     -2.182231     -0.839836
  C      -2.195648     -1.673775      0.436241
  C      -3.151140     -0.752564      0.933074
  C      -3.432028      0.075305      8.407342
  C      -4.490780      0.495880      9.380417
  C      -5.830783      0.349347      9.288449
  C      -6.584744     -0.314271      8.227152
  N      -5.936040     -1.116449      7.377976
  C      -6.655830     -1.714339      6.398828
  N      -7.957835     -1.651120      6.197207
  C      -8.658019     -0.857255      7.061717
  C     -10.063790     -0.761741      6.909397
  C     -10.800497      0.043553      7.752509
  C     -10.159540      0.791966      8.767744
  C      -8.790677      0.715352      8.939059
  C      -8.006649     -0.122154      8.104550
  H      -3.925278      5.974775      6.688827
  H      -4.238222      5.522513      8.375802
  H      -5.693847      3.640824      7.659941
  H      -5.322873      5.162931      4.992842
  H      -9.497582      1.963516      6.403661
  H      -9.700852      2.215642      1.833393
  H      -8.384202      3.357852      0.030243
  H      -6.426408      4.774624      0.648296
  H      -5.761613      5.027549      3.001558
  H      -0.525860      2.151959      3.382974
  H      -2.263359      2.157814      3.690404
  H      -0.539909     -0.230788      4.595220
  H      -1.815942     -1.625003      3.214106
  H      -5.763013      1.742483      2.092478
  H      -5.177683     -0.559970     -1.835937
  H      -3.488535     -2.203642     -2.671130
  H      -1.588407     -2.892237     -1.219243
  H      -1.353633     -1.973559      1.060640
  H      -2.939751     -0.849203      8.770037
  H      -3.879774     -0.178994      7.441826
  H      -4.116397      1.038852     10.255326
  H      -6.423977      0.784294     10.093895
  H      -6.080061     -2.337464      5.706809
  H     -10.529731     -1.335516      6.107633
  H     -11.882608      0.114306      7.632943
  H     -10.753458      1.432210      9.421662
  H      -8.319837      1.301508      9.728058
  N      -3.838392      1.999532      5.915674
  N      -4.784639      1.488541      5.185862
  H      -7.659214      3.208817      7.045920
  H      -4.461319      1.129658      4.231587
  H      -5.637021      2.064429      5.156399
94
Coordinates from ORCA-job orca E -6255.922896240228
  N      -2.810123      4.334171      7.403163
  Mo     -2.414008      2.491185      6.823782
  N      -2.434406      1.137430      8.248848
  C      -1.367428      1.113256      9.249204
  C      -0.675346      2.467455      9.306848
  N      -0.500926      2.997620      7.930022
  C      -0.407537      4.477876      7.888823
  C      -1.781207      5.083550      8.129261
  C       0.608393      2.334027      7.202626
  C       0.366593      2.437607      5.704565
  N      -1.050995      2.214806      5.419255
  H      -1.765467      6.135826      7.792550
  H      -2.025003      5.109774      9.209522
  H      -0.058939      4.751171      6.883626
  H       0.332037      4.846833      8.620484
  H       0.989569      1.680411      5.197125
  H       0.689315      3.419474      5.307381
  H       0.597422      1.275478      7.495450
  H       1.581457      2.764592      7.494630
  H      -1.772211      0.883577     10.250551
  H      -0.651826      0.301134      9.014218
  H      -1.315596      3.176877      9.847948
  H       0.295001      2.412246      9.829009
  C      -4.076754      5.107793      7.359190
  C      -5.288117      4.353974      6.935722
  C      -5.840759      4.499119      5.690116
  C      -6.985204      3.838627      5.177138
  N      -7.824006      3.138277      6.044051
  C      -8.911654      2.436856      5.613970
  N      -9.267775      2.310342      4.373622
  C      -8.486719      2.971724      3.423101
  C      -8.837228      2.834641      2.072477
  C      -8.103266      3.473176      1.076584
  C      -7.001656      4.267264      1.425123
  C      -6.629108      4.411626      2.756674
  C      -7.355399      3.771641      3.784626
  C      -1.312167      1.748281      4.050070
  C      -1.294665      0.248112      3.963576
  C      -2.043944     -0.557509      3.188156
  C      -3.100217     -0.172707      2.237522
  N      -4.039369      0.696130      2.618963
  C      -5.020712      1.020309      1.733055
  N      -5.167158      0.562187      0.509902
  C      -4.231064     -0.340452      0.086152
  C      -4.336533     -0.876630     -1.219380
  C      -3.396334     -1.778502     -1.672434
  C      -2.316782     -2.172833     -0.846625
  C      -2.190014     -1.667521      0.430899
  C      -3.147787     -0.749536      0.929332
  C      -3.433648      0.076130      8.408915
  C      -4.492160      0.499455      9.380934
  C      -5.832313      0.353403      9.290267
  C      -6.587815     -0.312466      8.231495
  N      -5.940539     -1.116448      7.382904
  C      -6.661479     -1.715230      6.405248
  N      -7.963543     -1.650820      6.204211
  C      -8.662461     -0.855632      7.068560
  C     -10.068317     -0.759505      6.917422
  C     -10.803914      0.046710      7.760640
  C     -10.161726      0.795414      8.774861
  C      -8.792706      0.718547      8.944786
  C      -8.009748     -0.119786      8.110075
  H      -3.926113      5.973525      6.687731
  H      -4.238092      5.520928      8.374695
  H      -5.693746      3.638956      7.659216
  H      -5.323614      5.160901      4.992018
  H      -9.498436      1.961382      6.402851
  H      -9.700456      2.212581      1.832516
  H      -8.382684      3.353639      0.029429
  H      -6.424326      4.769527      0.647654
  H      -5.760360      5.023102      3.001065
  H      -0.525199      2.150863      3.382643
  H      -2.262740      2.155746      3.689800
  H      -0.538997     -0.232984      4.593546
  H      -1.815330     -1.626376      3.211082
  H      -5.764731      1.738060      2.093211
  H      -5.172426     -0.553604     -1.840808
  H      -3.479323     -2.191603     -2.678888
  H      -1.579057     -2.880362     -1.227395
  H      -1.347923     -1.966999      1.055369
  H      -2.942311     -0.848058      8.773686
  H      -3.881112     -0.179534      7.443610
  H      -4.117121      1.044504     10.254306
  H      -6.424484      0.790950     10.095028
  H      -6.086617     -2.339629      5.713622
  H     -10.535277     -1.333730      6.116582
  H     -11.886081      0.117990      7.641912
  H     -10.754812      1.436006      9.429196
  H      -8.321045      1.304514      9.733423
  N      -3.838327      1.997431      5.914722
  N      -4.784469      1.485331      5.185662
  H      -7.660112      3.206770      7.045642
  H      -4.461245      1.125977      4.231465
  H      -5.637627      2.060144      5.156638
94
Coordinates from ORCA-job orca E -6255.922897224739
  N      -2.811197      4.333537      7.403178
  Mo     -2.414421      2.490948      6.822933
  N      -2.434282      1.136945      8.247737
  C      -1.366901      1.112819      9.247696
  C      -0.675118      2.467144      9.305574
  N      -0.501167      2.997730      7.928858
  C      -0.408336      4.478041      7.887939
  C      -1.782165      5.083118      8.129019
  C       0.608282      2.334632      7.201178
  C       0.366166      2.438487      5.703219
  N      -1.051395      2.215146      5.418183
  H      -1.767029      6.135507      7.792619
  H      -2.025608      5.108944      9.209368
  H      -0.060132      4.751704      6.882706
  H       0.331311      4.847168      8.619439
  H       0.989304      1.681660      5.195433
  H       0.688428      3.420575      5.306232
  H       0.597676      1.276019      7.493772
  H       1.581232      2.765457      7.493166
  H      -1.771261      0.882641     10.249102
  H      -0.651121      0.301001      9.012187
  H      -1.315420      3.176236      9.847049
  H       0.295378      2.411983      9.827441
  C      -4.078661      5.106210      7.361740
  C      -5.289670      4.352150      6.937352
  C      -5.841741      4.497832      5.691606
  C      -6.985611      3.837533      5.177191
  N      -7.824936      3.135856      6.042658
  C      -8.911717      2.434189      5.610733
  N      -9.266227      2.308227      4.369881
  C      -8.484417      2.970660      3.420753
  C      -8.832921      2.833871      2.069575
  C      -8.098316      3.473712      1.075003
  C      -6.998205      4.269032      1.425431
  C      -6.627587      4.413072      2.757558
  C      -7.354307      3.771446      3.784185
  C      -1.312595      1.748215      4.049183
  C      -1.295221      0.248018      3.963125
  C      -2.044471     -0.557572      3.187729
  C      -3.100344     -0.172373      2.236794
  N      -4.039350      0.696606      2.618207
  C      -5.020044      1.021729      1.731940
  N      -5.166037      0.564238      0.508489
  C      -4.230284     -0.338826      0.084918
  C      -4.335358     -0.874501     -1.220856
  C      -3.395551     -1.776921     -1.673642
  C      -2.316789     -2.172349     -0.847336
  C      -2.190358     -1.667498      0.430401
  C      -3.147697     -0.748883      0.928506
  C      -3.434088      0.076408      8.408766
  C      -4.492090      0.501567      9.380426
  C      -5.832291      0.355610      9.291025
  C      -6.588501     -0.312270      8.234105
  N      -5.941838     -1.118051      7.386717
  C      -6.663267     -1.718545      6.410583
  N      -7.965370     -1.653664      6.209544
  C      -8.663656     -0.856572      7.072621
  C     -10.069519     -0.759966      6.921645
  C     -10.804539      0.048061      7.763648
  C     -10.161784      0.798171      8.776453
  C      -8.792747      0.721065      8.946086
  C      -8.010326     -0.119059      8.112611
  H      -3.929084      5.973508      6.692089
  H      -4.239732      5.517090      8.378173
  H      -5.695264      3.636555      7.660271
  H      -5.324277      5.160107      4.994215
  H      -9.499381      1.958119      6.398619
  H      -9.695138      2.210995      1.828099
  H      -8.376094      3.354269      0.027402
  H      -6.420580      4.772533      0.648983
  H      -5.760125      5.025713      3.003530
  H      -0.525494      2.150462      3.381711
  H      -2.263104      2.155638      3.688700
  H      -0.539790     -0.233016      4.593430
  H      -1.816355     -1.626553      3.210896
  H      -5.763843      1.739666      2.092090
  H      -5.170658     -0.550710     -1.842681
  H      -3.478254     -2.189635     -2.680281
  H      -1.579467     -2.880419     -1.227883
  H      -1.348885     -1.967782      1.055341
  H      -2.943466     -0.847856      8.774209
  H      -3.881810     -0.179549      7.443575
  H      -4.116314      1.048268     10.252486
  H      -6.423779      0.794643     10.095454
  H      -6.088761     -2.344723      5.720302
  H     -10.536966     -1.335451      6.121996
  H     -11.886677      0.119839      7.644946
  H     -10.754444      1.439977      9.429983
  H      -8.320732      1.307863      9.733880
  N      -3.838725      1.996461      5.914200
  N      -4.784446      1.482980      5.185590
  H      -7.662188      3.203127      7.044496
  H      -4.461279      1.124664      4.230993
  H      -5.638867      2.055834      5.157824
94
Coordinates from ORCA-job orca E -6255.922897809544
  N      -2.811254      4.334311      7.403069
  Mo     -2.414773      2.491808      6.822255
  N      -2.434166      1.137467      8.246787
  C      -1.366644      1.113440      9.246572
  C      -0.674791      2.467728      9.304300
  N      -0.501059      2.998252      7.927544
  C      -0.408020      4.478542      7.886471
  C      -1.781625      5.083877      8.128134
  C       0.608146      2.334951      7.199675
  C       0.365586      2.438673      5.701796
  N      -1.052103      2.215347      5.417277
  H      -1.766572      6.136210      7.791544
  H      -2.024509      5.109949      9.208606
  H      -0.060161      4.752062      6.881078
  H       0.331993      4.847640      8.617614
  H       0.988463      1.681732      5.193873
  H       0.687789      3.420684      5.304592
  H       0.597501      1.276373      7.492372
  H       1.581204      2.765722      7.491385
  H      -1.770870      0.883336     10.248056
  H      -0.650906      0.301582      9.011049
  H      -1.314973      3.176857      9.845870
  H       0.295794      2.412503      9.825992
  C      -4.079130      5.106573      7.364263
  C      -5.290169      4.352855      6.939264
  C      -5.841597      4.498543      5.693257
  C      -6.985294      3.838390      5.178349
  N      -7.825153      3.136852      6.043466
  C      -8.911591      2.434981      5.611014
  N      -9.265268      2.308646      4.369968
  C      -8.482889      2.970871      3.421164
  C      -8.830436      2.833623      2.069782
  C      -8.095328      3.473378      1.075522
  C      -6.995697      4.269131      1.426468
  C      -6.625996      4.413604      2.758807
  C      -7.353165      3.771983      3.785119
  C      -1.313658      1.747195      4.048777
  C      -1.297012      0.246876      3.964226
  C      -2.046713     -0.558852      3.189497
  C      -3.102120     -0.173349      2.238056
  N      -4.041294      0.695477      2.619334
  C      -5.021440      1.021091      1.732602
  N      -5.166741      0.564084      0.508896
  C      -4.230804     -0.338864      0.085495
  C      -4.335098     -0.874048     -1.220542
  C      -3.395053     -1.776363     -1.673058
  C      -2.316821     -2.172208     -0.846256
  C      -2.191120     -1.667819      0.431728
  C      -3.148726     -0.749312      0.929537
  C      -3.433928      0.076896      8.408079
  C      -4.492176      0.502476      9.379262
  C      -5.832341      0.356235      9.290021
  C      -6.588353     -0.312330      8.233441
  N      -5.941396     -1.118274      7.386424
  C      -6.662386     -1.718900      6.410116
  N      -7.964393     -1.653824      6.208325
  C      -8.663065     -0.856995      7.071303
  C     -10.068882     -0.760505      6.919766
  C     -10.804423      0.046883      7.761914
  C     -10.162241      0.796518      8.775430
  C      -8.793251      0.719677      8.945512
  C      -8.010241     -0.119669      8.111778
  H      -3.930246      5.975282      6.696309
  H      -4.239541      5.515291      8.381653
  H      -5.696283      3.637312      7.661927
  H      -5.323745      5.160677      4.996021
  H      -9.499664      1.959026      6.398687
  H      -9.692355      2.210499      1.827885
  H      -8.372340      3.353527      0.027764
  H      -6.417748      4.772627      0.650258
  H      -5.758958      5.026651      3.005249
  H      -0.526473      2.148461      3.380825
  H      -2.264061      2.154632      3.688013
  H      -0.541969     -0.233964      4.595137
  H      -1.819648     -1.628047      3.213492
  H      -5.765395      1.738886      2.092671
  H      -5.169978     -0.550024     -1.842810
  H      -3.477163     -2.188688     -2.679906
  H      -1.579387     -2.880249     -1.226639
  H      -1.350129     -1.968296      1.057225
  H      -2.943333     -0.847123      8.774122
  H      -3.881343     -0.179507      7.442853
  H      -4.116468      1.049825     10.250959
  H      -6.423851      0.795605     10.094251
  H      -6.087550     -2.345366      5.720372
  H     -10.535914     -1.335761      6.119707
  H     -11.886527      0.118515      7.642822
  H     -10.755300      1.437747      9.429163
  H      -8.321750      1.306135      9.733873
  N      -3.839454      1.997029      5.914187
  N      -4.785460      1.482655      5.186664
  H      -7.663155      3.204338      7.045421
  H      -4.463055      1.123849      4.231967
  H      -5.640604      2.054366      5.159885
94
Coordinates from ORCA-job orca E -6255.922898505559
  N      -2.811430      4.335390      7.403688
  Mo     -2.415074      2.493192      6.821685
  N      -2.433841      1.137940      8.245313
  C      -1.366069      1.113572      9.244810
  C      -0.674405      2.467928      9.303056
  N      -0.500962      2.999144      7.926519
  C      -0.407959      4.479431      7.886091
  C      -1.781442      5.084701      8.128511
  C       0.608132      2.336258      7.198108
  C       0.365021      2.440415      5.700367
  N      -1.052724      2.216788      5.416326
  H      -1.766598      6.137156      7.792290
  H      -2.023874      5.110389      9.209099
  H      -0.060394      4.753386      6.880711
  H       0.332302      4.848214      8.617143
  H       0.987889      1.683819      5.191939
  H       0.686798      3.422654      5.303393
  H       0.597759      1.277580      7.490444
  H       1.581192      2.767113      7.489689
  H      -1.770062      0.882887     10.246257
  H      -0.650278      0.301929      9.008702
  H      -1.314575      3.176726      9.845075
  H       0.296265      2.412530      9.824582
  C      -4.079712      5.107149      7.367340
  C      -5.290775      4.353818      6.941712
  C      -5.841381      4.499490      5.695328
  C      -6.984785      3.839563      5.179697
  N      -7.825042      3.137770      6.044243
  C      -8.911229      2.435928      5.611140
  N      -9.264230      2.309743      4.369891
  C      -8.481335      2.972096      3.421566
  C      -8.828095      2.834901      2.069977
  C      -8.092637      3.475004      1.076190
  C      -6.993490      4.271113      1.427857
  C      -6.624542      4.415483      2.760415
  C      -7.351972      3.773408      3.786248
  C      -1.314673      1.747293      4.048375
  C      -1.298828      0.246835      3.965531
  C      -2.048945     -0.559339      3.191682
  C      -3.103958     -0.174037      2.239672
  N      -4.042858      0.695438      2.620189
  C      -5.022543      1.021035      1.732925
  N      -5.167643      0.563406      0.509429
  C      -4.232061     -0.340292      0.086883
  C      -4.336244     -0.876277     -1.218837
  C      -3.396563     -1.779412     -1.670462
  C      -2.318790     -2.175320     -0.843072
  C      -2.193181     -1.670135      0.434601
  C      -3.150438     -0.750769      0.931505
  C      -3.433462      0.077175      8.406336
  C      -4.491857      0.502352      9.377590
  C      -5.831965      0.355544      9.288448
  C      -6.587554     -0.313247      8.231748
  N      -5.940114     -1.119024      7.384927
  C      -6.660651     -1.719620      6.408262
  N      -7.962543     -1.654426      6.205694
  C      -8.661689     -0.857912      7.068549
  C     -10.067453     -0.761523      6.916364
  C     -10.803554      0.045159      7.758674
  C     -10.161974      0.794312      8.772944
  C      -8.793044      0.717687      8.943561
  C      -8.009461     -0.120988      8.109684
  H      -3.931477      5.977207      6.701010
  H      -4.239514      5.513733      8.385670
  H      -5.697437      3.638368      7.664173
  H      -5.323081      5.161650      4.998438
  H      -9.499690      1.959822      6.398436
  H      -9.689760      2.211642      1.827523
  H      -8.369018      3.355164      0.028264
  H      -6.415375      4.775002      0.652024
  H      -5.757942      5.028914      3.007461
  H      -0.527406      2.147399      3.379842
  H      -2.264951      2.154770      3.687317
  H      -0.544091     -0.233680      4.597054
  H      -1.822564     -1.628647      3.216773
  H      -5.766238      1.739427      2.092317
  H      -5.170756     -0.552232     -1.841587
  H      -3.478606     -2.192367     -2.677057
  H      -1.581666     -2.884048     -1.222774
  H      -1.352576     -1.970653      1.060589
  H      -2.942741     -0.846854      8.772145
  H      -3.880812     -0.179144      7.441062
  H      -4.116240      1.049856     10.249226
  H      -6.423593      0.794655     10.092744
  H      -6.085484     -2.346141      5.718840
  H     -10.533990     -1.336437      6.115766
  H     -11.885630      0.116571      7.639205
  H     -10.755442      1.435035      9.426800
  H      -8.322068      1.303971      9.732373
  N      -3.840006      1.998267      5.914052
  N      -4.786207      1.483221      5.187336
  H      -7.663678      3.205217      7.046289
  H      -4.464459      1.124505      4.232362
  H      -5.642089      2.053769      5.161741
