119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.398828391368
  N      -3.286478     -3.354648      1.919706
  C      -2.899765     -4.212113      0.826033
  C      -2.719656     -5.660943      1.287274
  N      -3.705170     -5.983769      2.303299
  C      -5.037367     -6.128116      1.724562
  C      -6.079012     -5.836303      2.795787
  N      -5.683585     -4.650920      3.519416
  Mo     -3.752429     -4.312881      3.623088
  N      -3.046503     -5.659933      4.946316
  C      -2.443977     -6.758853      4.241211
  C      -3.338991     -7.170518      3.067559
  H      -2.296564     -7.641464      4.885489
  H      -1.449781     -6.495337      3.848422
  H      -4.252286     -7.601501      3.484366
  H      -2.850092     -7.924358      2.431988
  H      -7.052893     -5.715594      2.305323
  H      -6.168767     -6.698800      3.482235
  H      -5.146506     -5.374823      0.944637
  H      -5.173998     -7.125947      1.279931
  H      -1.940426     -3.890198      0.377904
  H      -3.646038     -4.168636      0.005237
  H      -1.729260     -5.757702      1.741226
  H      -2.779001     -6.350816      0.428944
  C      -4.172624     -1.052394      1.771732
  C      -2.955934     -1.978942      1.664686
  C      -1.844981     -1.474899      2.632841
  C      -0.707181     -2.439258      2.663178
  C      -0.825340     -3.634081      3.371396
  C       0.244404     -4.510767      3.416246
  C       1.406031     -4.242179      2.706015
  S       2.696280     -5.468810      2.722401
  C       4.190648     -4.513247      2.802097
  C       5.342386     -5.074633      2.264606
  C       6.542064     -4.392147      2.346466
  C       6.596909     -3.149823      2.957502
  C       5.446833     -2.598266      3.498069
  C       4.244602     -3.277621      3.430610
  C       1.507158     -3.087137      1.944003
  C       0.460839     -2.185370      1.950611
  C      -7.876331     -4.767971      4.723739
  C      -6.778782     -3.910869      4.071457
  C      -7.424159     -2.889699      3.067630
  C      -7.965900     -3.480499      1.810194
  C      -7.153535     -3.573813      0.681632
  C      -7.623026     -4.132586     -0.490773
  C      -8.928992     -4.597797     -0.554417
  S      -9.541891     -5.266188     -2.091508
  C     -10.309488     -6.778172     -1.558198
  C     -11.386817     -7.258564     -2.292598
  C     -11.989137     -8.449263     -1.930151
  C     -11.524613     -9.161061     -0.835758
  C     -10.444344     -8.682413     -0.112299
  C      -9.828022     -7.498179     -0.473304
  C      -9.765914     -4.479441      0.546482
  C      -9.281883     -3.929382      1.717492
  C      -4.707555     -5.777475      6.735894
  C      -3.221443     -5.865084      6.354787
  C      -2.417579     -4.867684      7.237937
  C      -0.942829     -4.860402      6.974211
  C      -0.176776     -6.011739      7.140434
  C       1.189636     -6.001562      6.941622
  C       1.826921     -4.814782      6.605044
  S       3.583210     -4.737079      6.332097
  C       4.234871     -5.833628      7.568969
  C       3.693074     -5.900186      8.845449
  C       4.265224     -6.738230      9.785062
  C       5.383032     -7.492207      9.464774
  C       5.931105     -7.407706      8.194987
  C       5.359229     -6.581745      7.244354
  C       1.079919     -3.660856      6.419303
  C      -0.290187     -3.692663      6.595688
  H      -4.681085     -1.230708      2.716645
  H      -3.868900     -0.009121      1.714178
  H      -4.868302     -1.253103      0.960107
  H      -2.552594     -1.872802      0.642657
  H      -2.279956     -1.385037      3.627827
  H      -1.505879     -0.492123      2.300941
  H      -1.769051     -3.853842      3.901353
  H       0.205631     -5.409181      4.013836
  H       5.288267     -6.043125      1.789188
  H       7.435354     -4.831704      1.927120
  H       7.533396     -2.615382      3.016173
  H       5.483776     -1.635556      3.986622
  H       3.352651     -2.854695      3.867631
  H       2.399672     -2.890011      1.367791
  H       0.550351     -1.271495      1.379489
  H      -8.550671     -4.131323      5.292729
  H      -7.427816     -5.488571      5.402978
  H      -8.458888     -5.307771      3.982394
  H      -6.356802     -3.279072      4.864235
  H      -6.642255     -2.177945      2.805429
  H      -8.218679     -2.366680      3.603355
  H      -6.135455     -3.217891      0.743136
  H      -6.989256     -4.209247     -1.362648
  H     -11.744277     -6.694314     -3.141281
  H     -12.827908     -8.817990     -2.502124
  H     -12.000635    -10.087065     -0.549509
  H     -10.070504     -9.236465      0.736443
  H      -8.979430     -7.131573      0.085884
  H     -10.789202     -4.821884      0.483300
  H      -9.942218     -3.837354      2.567887
  H      -5.241436     -6.618909      6.298596
  H      -5.129019     -4.861608      6.327010
  H      -4.844382     -5.800799      7.815501
  H      -2.872299     -6.874981      6.631205
  H      -2.584811     -5.154477      8.280326
  H      -2.815619     -3.863696      7.093691
  H      -0.654799     -6.936132      7.431367
  H       1.765148     -6.908206      7.063861
  H       2.827794     -5.304366      9.097201
  H       3.838896     -6.793919     10.776050
  H       5.827268     -8.141753     10.204165
  H       6.804229     -7.990146      7.939798
  H       5.774335     -6.509143      6.249571
  H       1.577548     -2.742867      6.143353
  H      -0.853795     -2.781196      6.456363
  N      -3.775010     -2.612234      4.905348
  N      -3.788283     -1.612605      5.659052
  H      -4.743854     -1.275123      5.819260
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.430690855940
  N      -3.300226     -3.377090      1.879661
  C      -2.915420     -4.240472      0.772219
  C      -2.727649     -5.684539      1.232579
  N      -3.720742     -6.010853      2.267064
  C      -5.075302     -6.156209      1.692840
  C      -6.101362     -5.862378      2.775203
  N      -5.695476     -4.663632      3.502152
  Mo     -3.764777     -4.320745      3.593577
  N      -3.044492     -5.674531      4.905020
  C      -2.429329     -6.788464      4.199389
  C      -3.336709     -7.209477      3.041271
  H      -2.273467     -7.663436      4.850155
  H      -1.435411     -6.524271      3.800593
  H      -4.248184     -7.644479      3.468386
  H      -2.853054     -7.963535      2.399891
  H      -7.081897     -5.741905      2.294597
  H      -6.186268     -6.723678      3.465759
  H      -5.192503     -5.403213      0.906796
  H      -5.213661     -7.155698      1.250789
  H      -1.960598     -3.915912      0.320965
  H      -3.666456     -4.194216     -0.044467
  H      -1.731282     -5.780685      1.682870
  H      -2.792058     -6.380425      0.379245
  C      -4.184830     -1.054812      1.729870
  C      -2.968413     -1.984399      1.619755
  C      -1.840432     -1.472239      2.567034
  C      -0.686188     -2.426711      2.606465
  C      -0.782728     -3.618075      3.334440
  C       0.294967     -4.496131      3.394838
  C       1.459505     -4.227009      2.675175
  S       2.758861     -5.440578      2.716501
  C       4.247047     -4.475504      2.828785
  C       5.414561     -5.032337      2.299714
  C       6.620407     -4.347463      2.413092
  C       6.666867     -3.106105      3.044345
  C       5.501141     -2.558083      3.576063
  C       4.292926     -3.240218      3.480032
  C       1.545492     -3.072151      1.892725
  C       0.484958     -2.174449      1.885418
  C      -7.868030     -4.756946      4.751632
  C      -6.782545     -3.899209      4.080445
  C      -7.422776     -2.867687      3.084110
  C      -7.989198     -3.449718      1.824074
  C      -7.190871     -3.550857      0.677492
  C      -7.682031     -4.115298     -0.494416
  C      -8.998366     -4.576701     -0.541410
  S      -9.626266     -5.248019     -2.069179
  C     -10.388977     -6.767873     -1.541941
  C     -11.480502     -7.237724     -2.277954
  C     -12.084915     -8.441377     -1.928738
  C     -11.611131     -9.177562     -0.844805
  C     -10.517532     -8.709902     -0.118297
  C      -9.897829     -7.513731     -0.466385
  C      -9.823206     -4.445337      0.578755
  C      -9.316757     -3.891304      1.747802
  C      -4.716267     -5.770126      6.709757
  C      -3.227679     -5.863559      6.329175
  C      -2.422708     -4.864261      7.210284
  C      -0.937638     -4.853658      6.970782
  C      -0.173078     -6.015540      7.139095
  C       1.203947     -6.007375      6.965721
  C       1.858816     -4.811103      6.657990
  S       3.618758     -4.729251      6.420581
  C       4.275036     -5.836793      7.646872
  C       3.739861     -5.926668      8.935315
  C       4.328853     -6.777552      9.864647
  C       5.457749     -7.522195      9.524960
  C       5.999328     -7.414368      8.245701
  C       5.410376     -6.576262      7.303805
  C       1.112789     -3.646674      6.469064
  C      -0.270661     -3.677547      6.615803
  H      -4.688535     -1.217405      2.688441
  H      -3.876771     -0.005989      1.658423
  H      -4.897660     -1.260280      0.924260
  H      -2.575222     -1.893043      0.592764
  H      -2.266317     -1.365921      3.568244
  H      -1.509846     -0.487167      2.217425
  H      -1.726868     -3.838109      3.875640
  H       0.263695     -5.387806      4.019165
  H       5.370219     -6.001017      1.804779
  H       7.526911     -4.785162      1.999276
  H       7.609671     -2.569268      3.125962
  H       5.531261     -1.595317      4.083120
  H       3.388933     -2.819571      3.916623
  H       2.440940     -2.871920      1.309141
  H       0.565133     -1.260930      1.297050
  H      -8.531794     -4.112572      5.336520
  H      -7.410249     -5.486976      5.428004
  H      -8.473569     -5.297609      4.017377
  H      -6.341300     -3.271514      4.870067
  H      -6.632649     -2.157489      2.815482
  H      -8.206406     -2.333409      3.636387
  H      -6.160904     -3.199055      0.722956
  H      -7.054081     -4.201746     -1.379610
  H     -11.850205     -6.654820     -3.119595
  H     -12.936044     -8.800834     -2.503873
  H     -12.090706    -10.114265     -0.568419
  H     -10.135105     -9.283999      0.724068
  H      -9.037252     -7.157416      0.096333
  H     -10.856579     -4.782306      0.531965
  H      -9.969590     -3.791607      2.613972
  H      -5.262460     -6.615350      6.275430
  H      -5.142880     -4.846936      6.302776
  H      -4.848731     -5.788750      7.796620
  H      -2.879956     -6.872847      6.606756
  H      -2.608024     -5.155847      8.254011
  H      -2.822453     -3.854111      7.064949
  H      -0.663155     -6.950178      7.411026
  H       1.775194     -6.923635      7.085302
  H       2.866855     -5.336881      9.205151
  H       3.907279     -6.850349     10.865618
  H       5.916095     -8.182913     10.257898
  H       6.882119     -7.990288      7.974716
  H       5.822257     -6.488561      6.299365
  H       1.622486     -2.719485      6.210428
  H      -0.835857     -2.757161      6.474355
  N      -3.829482     -2.692737      4.842954
  N      -3.848259     -1.726439      5.585385
  H      -4.812698     -1.382587      5.761895
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.449680917613
  N      -3.311166     -3.392616      1.866824
  C      -2.927674     -4.258949      0.748004
  C      -2.738321     -5.699318      1.206634
  N      -3.738888     -6.025481      2.253536
  C      -5.109833     -6.166584      1.683996
  C      -6.125290     -5.867446      2.772913
  N      -5.712965     -4.659523      3.502463
  Mo     -3.783204     -4.314827      3.588809
  N      -3.046636     -5.678917      4.881007
  C      -2.423934     -6.805018      4.177434
  C      -3.342898     -7.232728      3.033681
  H      -2.261395     -7.671047      4.837336
  H      -1.430816     -6.538617      3.776007
  H      -4.254300     -7.667821      3.465726
  H      -2.865951     -7.986109      2.386031
  H      -7.109648     -5.742870      2.299310
  H      -6.210495     -6.724524      3.468370
  H      -5.226302     -5.414899      0.893196
  H      -5.250315     -7.166746      1.244437
  H      -1.975099     -3.931194      0.297735
  H      -3.681325     -4.204888     -0.064574
  H      -1.740898     -5.799249      1.658182
  H      -2.807655     -6.401264      0.359078
  C      -4.189255     -1.056105      1.717901
  C      -2.975386     -1.985947      1.605755
  C      -1.838395     -1.470430      2.537583
  C      -0.671574     -2.413564      2.582918
  C      -0.750043     -3.598618      3.325850
  C       0.328048     -4.480567      3.398714
  C       1.494746     -4.215176      2.670586
  S       2.796457     -5.420369      2.729153
  C       4.278189     -4.445835      2.845975
  C       5.454758     -5.004223      2.325361
  C       6.663513     -4.315010      2.446847
  C       6.704923     -3.066876      3.074951
  C       5.529964     -2.516125      3.596887
  C       4.319379     -3.202614      3.495036
  C       1.570038     -3.061305      1.873771
  C       0.501990     -2.165439      1.855403
  C      -7.874108     -4.737876      4.770094
  C      -6.797390     -3.877085      4.094330
  C      -7.422811     -2.845407      3.096653
  C      -7.992898     -3.430970      1.834617
  C      -7.193593     -3.547047      0.685963
  C      -7.687458     -4.124658     -0.485176
  C      -9.010423     -4.582917     -0.532086
  S      -9.629834     -5.263274     -2.055194
  C     -10.406972     -6.777498     -1.531422
  C     -11.496877     -7.238579     -2.284843
  C     -12.116999     -8.443426     -1.946933
  C     -11.663500     -9.190021     -0.855836
  C     -10.572563     -8.730866     -0.110319
  C      -9.936176     -7.534752     -0.447307
  C      -9.836802     -4.433878      0.592504
  C      -9.326632     -3.868979      1.760021
  C      -4.721317     -5.753131      6.701168
  C      -3.234837     -5.854421      6.317710
  C      -2.423273     -4.854826      7.188257
  C      -0.933375     -4.846659      6.961977
  C      -0.171532     -6.015818      7.137456
  C       1.211429     -6.012466      6.979569
  C       1.878887     -4.813267      6.680181
  S       3.637158     -4.731023      6.459971
  C       4.289623     -5.848513      7.677328
  C       3.754244     -5.959806      8.970342
  C       4.350913     -6.821821      9.891117
  C       5.488731     -7.557632      9.540612
  C       6.030246     -7.429138      8.258349
  C       5.433064     -6.580700      7.323441
  C       1.133983     -3.642301      6.484670
  C      -0.256693     -3.669366      6.614981
  H      -4.690111     -1.203876      2.684495
  H      -3.877582     -0.005227      1.636957
  H      -4.914517     -1.262497      0.918914
  H      -2.588981     -1.908250      0.575490
  H      -2.256940     -1.350697      3.544707
  H      -1.515688     -0.484629      2.174873
  H      -1.688771     -3.815159      3.876069
  H       0.296424     -5.363090      4.041158
  H       5.417782     -5.977114      1.830154
  H       7.576199     -4.754835      2.039667
  H       7.649566     -2.527011      3.161318
  H       5.555624     -1.548179      4.102012
  H       3.410156     -2.779105      3.926810
  H       2.466403     -2.861186      1.285499
  H       0.576270     -1.255320      1.254208
  H      -8.536212     -4.091126      5.360874
  H      -7.414545     -5.472115      5.446271
  H      -8.488801     -5.280309      4.038580
  H      -6.348412     -3.253050      4.882664
  H      -6.626576     -2.137691      2.827321
  H      -8.203112     -2.300284      3.649527
  H      -6.158011     -3.198879      0.727070
  H      -7.055190     -4.224356     -1.370206
  H     -11.855023     -6.649098     -3.131618
  H     -12.966178     -8.794586     -2.536619
  H     -12.156200    -10.126500     -0.588301
  H     -10.205576     -9.312800      0.738206
  H      -9.077913     -7.186897      0.130422
  H     -10.875198     -4.766036      0.549656
  H      -9.981395     -3.757072      2.628055
  H      -5.280989     -6.597405      6.273398
  H      -5.152398     -4.825468      6.300381
  H      -4.844502     -5.767381      7.792457
  H      -2.889623     -6.864627      6.593674
  H      -2.619824     -5.144930      8.233425
  H      -2.821176     -3.840903      7.040534
  H      -0.669346     -6.952694      7.403821
  H       1.779163     -6.934439      7.104896
  H       2.875609     -5.376907      9.250398
  H       3.929329     -6.910222     10.894704
  H       5.953187     -8.226963     10.267068
  H       6.919100     -7.998096      7.978406
  H       5.845809     -6.480321      6.316674
  H       1.650150     -2.712814      6.232031
  H      -0.821997     -2.745410      6.468060
  N      -3.874724     -2.781065      4.775416
  N      -3.886136     -1.832928      5.511210
  H      -4.841866     -1.461359      5.716322
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.459366820859
  N      -3.321656     -3.406739      1.855575
  C      -2.944290     -4.278994      0.732551
  C      -2.754597     -5.714913      1.195228
  N      -3.757280     -6.035204      2.251463
  C      -5.138042     -6.174091      1.691151
  C      -6.145232     -5.863395      2.783363
  N      -5.732902     -4.644493      3.506438
  Mo     -3.804019     -4.294606      3.588669
  N      -3.047624     -5.665952      4.861946
  C      -2.421904     -6.801756      4.165562
  C      -3.351697     -7.241762      3.038539
  H      -2.251773     -7.654529      4.840108
  H      -1.431533     -6.533040      3.759247
  H      -4.261583     -7.675022      3.477069
  H      -2.881610     -7.996410      2.387077
  H      -7.132374     -5.738937      2.315106
  H      -6.230177     -6.711515      3.488954
  H      -5.252018     -5.430290      0.891787
  H      -5.280877     -7.177946      1.260902
  H      -1.993712     -3.949061      0.281338
  H      -3.702151     -4.219106     -0.074482
  H      -1.757646     -5.817599      1.648486
  H      -2.829790     -6.426320      0.356287
  C      -4.193733     -1.060868      1.699585
  C      -2.984297     -1.991843      1.585750
  C      -1.834478     -1.468559      2.492559
  C      -0.657136     -2.399049      2.540351
  C      -0.714348     -3.570071      3.305630
  C       0.362812     -4.453219      3.384444
  C       1.524216     -4.195880      2.640465
  S       2.830265     -5.391285      2.712849
  C       4.304239     -4.409303      2.855836
  C       5.489552     -4.956884      2.339222
  C       6.697329     -4.267947      2.488430
  C       6.730013     -3.029038      3.137339
  C       5.546172     -2.488020      3.653756
  C       4.337152     -3.175372      3.526815
  C       1.584675     -3.049963      1.826462
  C       0.511565     -2.158787      1.798776
  C      -7.888561     -4.718758      4.775923
  C      -6.820117     -3.851970      4.100578
  C      -7.436502     -2.825212      3.098536
  C      -8.006589     -3.413487      1.835404
  C      -7.208816     -3.536710      0.685862
  C      -7.701702     -4.130588     -0.479771
  C      -9.024726     -4.594844     -0.523798
  S      -9.633709     -5.288582     -2.040647
  C     -10.413678     -6.799491     -1.515161
  C     -11.497624     -7.260849     -2.280079
  C     -12.120392     -8.468268     -1.950478
  C     -11.678635     -9.216805     -0.854452
  C     -10.595322     -8.756258     -0.095666
  C      -9.954991     -7.558835     -0.425115
  C      -9.850467     -4.434767      0.602663
  C      -9.340424     -3.856720      1.764781
  C      -4.717247     -5.719692      6.695895
  C      -3.234938     -5.828221      6.307593
  C      -2.413357     -4.832104      7.170384
  C      -0.921085     -4.830985      6.959852
  C      -0.167549     -6.008671      7.130986
  C       1.218082     -6.012121      6.991406
  C       1.899429     -4.811417      6.716624
  S       3.655858     -4.731872      6.514285
  C       4.298075     -5.879942      7.705113
  C       3.764355     -6.023589      8.997763
  C       4.362031     -6.909296      9.896506
  C       5.500257     -7.638010      9.526310
  C       6.040265     -7.477971      8.245643
  C       5.441228     -6.606607      7.331243
  C       1.161386     -3.632572      6.526946
  C      -0.232438     -3.653240      6.636298
  H      -4.684062     -1.185043      2.676201
  H      -3.879264     -0.010998      1.599419
  H      -4.934336     -1.273010      0.915172
  H      -2.610618     -1.935168      0.549627
  H      -2.237333     -1.327552      3.505712
  H      -1.522775     -0.485553      2.109744
  H      -1.641622     -3.776668      3.873955
  H       0.336222     -5.320009      4.049148
  H       5.462295     -5.921079      1.824464
  H       7.616019     -4.700332      2.083938
  H       7.673563     -2.488829      3.243680
  H       5.564455     -1.527745      4.175872
  H       3.422680     -2.760120      3.958021
  H       2.476965     -2.853298      1.229003
  H       0.576888     -1.257448      1.181280
  H      -8.555491     -4.074133      5.366468
  H      -7.427848     -5.451545      5.454444
  H      -8.503774     -5.265626      4.046041
  H      -6.369256     -3.229809      4.888406
  H      -6.640456     -2.115204      2.830888
  H      -8.217121     -2.274966      3.648717
  H      -6.172976     -3.185066      0.720595
  H      -7.067408     -4.240038     -1.363619
  H     -11.850963     -6.670396     -3.129597
  H     -12.964343     -8.818678     -2.550025
  H     -12.174427    -10.154425     -0.592733
  H     -10.237421     -9.339307      0.757322
  H      -9.102367     -7.211064      0.163056
  H     -10.889356     -4.769237      0.564869
  H      -9.995080     -3.738210      2.633476
  H      -5.289861     -6.558238      6.271512
  H      -5.150408     -4.786170      6.308632
  H      -4.829561     -5.735818      7.789628
  H      -2.893369     -6.841286      6.577522
  H      -2.621105     -5.122497      8.214654
  H      -2.805355     -3.813963      7.026301
  H      -0.674728     -6.946829      7.379397
  H       1.778632     -6.940416      7.111843
  H       2.886925     -5.445535      9.294949
  H       3.941987     -7.021655     10.899445
  H       5.965667     -8.325950     10.236067
  H       6.928709     -8.041462      7.949735
  H       5.852951     -6.485108      6.325303
  H       1.685453     -2.701684      6.291834
  H      -0.793024     -2.724533      6.493247
  N      -3.910142     -2.841087      4.704647
  N      -3.908156     -1.884656      5.443068
  H      -4.845200     -1.484191      5.674742
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.467533175500
  N      -3.321062     -3.410103      1.864609
  C      -2.952525     -4.296521      0.750711
  C      -2.764019     -5.724831      1.231462
  N      -3.767636     -6.030674      2.290098
  C      -5.147949     -6.175970      1.735388
  C      -6.155886     -5.845092      2.820803
  N      -5.753825     -4.611030      3.523379
  Mo     -3.826920     -4.248033      3.610616
  N      -3.058870     -5.614119      4.882885
  C      -2.427295     -6.757755      4.206825
  C      -3.358317     -7.222582      3.093593
  H      -2.250493     -7.590837      4.903792
  H      -1.439879     -6.486615      3.795600
  H      -4.266096     -7.652871      3.538480
  H      -2.888379     -7.983065      2.448632
  H      -7.142725     -5.729399      2.349963
  H      -6.242203     -6.677450      3.544036
  H      -5.257039     -5.450872      0.918906
  H      -5.291093     -7.188762      1.326178
  H      -2.003157     -3.969060      0.295262
  H      -3.715044     -4.240044     -0.051470
  H      -1.769657     -5.824556      1.690050
  H      -2.840392     -6.450831      0.405067
  C      -4.209656     -1.070335      1.683343
  C      -2.997782     -1.994877      1.572100
  C      -1.834768     -1.452686      2.447294
  C      -0.646902     -2.369258      2.502779
  C      -0.678365     -3.513691      3.308139
  C       0.401746     -4.390647      3.392097
  C       1.548573     -4.148452      2.621188
  S       2.866744     -5.327964      2.708839
  C       4.325088     -4.325477      2.861838
  C       5.525772     -4.865333      2.376085
  C       6.723249     -4.166165      2.548956
  C       6.729984     -2.921319      3.184699
  C       5.529845     -2.385119      3.664638
  C       4.331675     -3.084960      3.518387
  C       1.589868     -3.021864      1.781190
  C       0.510697     -2.140491      1.741138
  C      -7.924729     -4.677330      4.760053
  C      -6.851049     -3.812251      4.093748
  C      -7.449482     -2.804605      3.066168
  C      -7.997420     -3.412699      1.803490
  C      -7.180741     -3.558308      0.671682
  C      -7.647058     -4.192137     -0.482198
  C      -8.964401     -4.669495     -0.536753
  S      -9.538765     -5.403318     -2.045959
  C     -10.358541     -6.883278     -1.498258
  C     -11.424223     -7.350210     -2.283642
  C     -12.068728     -8.542604     -1.946485
  C     -11.670922     -9.267852     -0.819743
  C     -10.609064     -8.799167     -0.037797
  C      -9.945068     -7.618740     -0.375928
  C      -9.809552     -4.485146      0.570430
  C      -9.324519     -3.871866      1.723441
  C      -4.719590     -5.625027      6.727978
  C      -3.242544     -5.750567      6.332683
  C      -2.402905     -4.750291      7.169822
  C      -0.911606     -4.782676      6.969573
  C      -0.183936     -5.975219      7.144353
  C       1.201493     -6.005462      7.020443
  C       1.908940     -4.818284      6.755564
  S       3.664446     -4.772351      6.556271
  C       4.274826     -6.003574      7.675903
  C       3.748033     -6.199026      8.963377
  C       4.327437     -7.144840      9.809103
  C       5.441400     -7.883674      9.391997
  C       5.974670     -7.673537      8.116878
  C       5.391849     -6.742964      7.253762
  C       1.196014     -3.624810      6.565285
  C      -0.197285     -3.618686      6.657332
  H      -4.676071     -1.159740      2.674765
  H      -3.903648     -0.022993      1.543299
  H      -4.968150     -1.308893      0.924954
  H      -2.642783     -1.965225      0.528153
  H      -2.219018     -1.280674      3.463963
  H      -1.538246     -0.476654      2.035763
  H      -1.590459     -3.702589      3.901057
  H       0.390431     -5.232226      4.086912
  H       5.519371     -5.831253      1.865623
  H       7.653852     -4.593584      2.169109
  H       7.665142     -2.371457      3.306603
  H       5.527097     -1.419257      4.175055
  H       3.404601     -2.673786      3.923155
  H       2.474656     -2.832635      1.171043
  H       0.562413     -1.255988      1.099692
  H      -8.608303     -4.030203      5.327961
  H      -7.473724     -5.396495      5.458039
  H      -8.523687     -5.237723      4.027996
  H      -6.409794     -3.183248      4.880841
  H      -6.653165     -2.093535      2.804047
  H      -8.240230     -2.246372      3.593065
  H      -6.149438     -3.197133      0.712524
  H      -6.995240     -4.324607     -1.349079
  H     -11.747976     -6.775598     -3.154520
  H     -12.897620     -8.897439     -2.562844
  H     -12.185208    -10.192490     -0.550947
  H     -10.286077     -9.363610      0.840256
  H      -9.108357     -7.265606      0.230202
  H     -10.844864     -4.827717      0.524257
  H      -9.994055     -3.735745      2.577071
  H      -5.308276     -6.451302      6.303894
  H      -5.143934     -4.681523      6.357461
  H      -4.822247     -5.646666      7.822288
  H      -2.908234     -6.765034      6.607115
  H      -2.622026     -5.013438      8.218991
  H      -2.777064     -3.728107      7.008154
  H      -0.711434     -6.903026      7.384995
  H       1.742608     -6.944442      7.145182
  H       2.891777     -5.611426      9.298840
  H       3.913692     -7.295862     10.808695
  H       5.893023     -8.618738     10.061022
  H       6.843243     -8.245672      7.783759
  H       5.795826     -6.586007      6.250630
  H       1.738779     -2.703556      6.339903
  H      -0.738956     -2.680332      6.510260
  N      -3.945139     -2.800696      4.687071
  N      -3.937944     -1.822641      5.420791
  H      -4.865618     -1.415213      5.650904
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.470582395509
  N      -3.321076     -3.421292      1.896889
  C      -2.965102     -4.311439      0.780106
  C      -2.794394     -5.743393      1.257535
  N      -3.801520     -6.039688      2.314311
  C      -5.182932     -6.173601      1.763662
  C      -6.192585     -5.825557      2.845240
  N      -5.793569     -4.586056      3.546157
  Mo     -3.863581     -4.218894      3.648469
  N      -3.084846     -5.608589      4.894587
  C      -2.458646     -6.759774      4.225139
  C      -3.396449     -7.229403      3.118640
  H      -2.281231     -7.581103      4.935688
  H      -1.472430     -6.489263      3.811020
  H      -4.304334     -7.655380      3.565592
  H      -2.933316     -7.991645      2.470642
  H      -7.177154     -5.705309      2.371531
  H      -6.287601     -6.650600      3.575013
  H      -5.280878     -5.457184      0.939508
  H      -5.335889     -7.188858      1.363153
  H      -2.011977     -3.988107      0.329182
  H      -3.728609     -4.238339     -0.019085
  H      -1.804188     -5.855551      1.720415
  H      -2.877841     -6.471359      0.433283
  C      -4.193291     -1.074760      1.706537
  C      -2.990301     -2.006120      1.594861
  C      -1.811862     -1.459856      2.443407
  C      -0.618392     -2.367159      2.492292
  C      -0.628817     -3.491807      3.322801
  C       0.446563     -4.371386      3.392650
  C       1.576157     -4.144500      2.594731
  S       2.896086     -5.322992      2.671079
  C       4.350830     -4.319131      2.841569
  C       5.551659     -4.843591      2.345131
  C       6.746054     -4.148757      2.537953
  C       6.749543     -2.921295      3.202235
  C       5.548801     -2.399072      3.690084
  C       4.354215     -3.096574      3.525435
  C       1.602333     -3.029719      1.742634
  C       0.523728     -2.150537      1.706051
  C      -7.980652     -4.659570      4.751950
  C      -6.902345     -3.789472      4.102944
  C      -7.485784     -2.787988      3.064942
  C      -8.013902     -3.399831      1.797734
  C      -7.182263     -3.550266      0.680478
  C      -7.627162     -4.199303     -0.470196
  C      -8.938977     -4.685377     -0.539520
  S      -9.483132     -5.433370     -2.050922
  C     -10.314628     -6.907346     -1.510569
  C     -11.363266     -7.375706     -2.314475
  C     -12.010600     -8.567349     -1.989965
  C     -11.634756     -9.289086     -0.855932
  C     -10.592153     -8.817063     -0.054033
  C      -9.924284     -7.638323     -0.380283
  C      -9.799410     -4.494735      0.552295
  C      -9.335071     -3.868362      1.703864
  C      -4.734744     -5.601645      6.753673
  C      -3.263851     -5.738406      6.347842
  C      -2.407217     -4.740903      7.167701
  C      -0.918880     -4.788828      6.968272
  C      -0.196148     -5.982272      7.145637
  C       1.187772     -6.016890      7.025358
  C       1.897836     -4.833812      6.755319
  S       3.649383     -4.786463      6.540294
  C       4.274632     -6.018242      7.648064
  C       3.775859     -6.205362      8.945379
  C       4.369701     -7.146584      9.782128
  C       5.471211     -7.889174      9.346152
  C       5.976910     -7.687816      8.060629
  C       5.378306     -6.762723      7.206268
  C       1.188373     -3.640068      6.565106
  C      -0.201185     -3.629228      6.656728
  H      -4.643660     -1.135766      2.706009
  H      -3.882121     -0.033567      1.542674
  H      -4.965163     -1.319763      0.966035
  H      -2.651071     -1.998490      0.544916
  H      -2.174474     -1.264353      3.464789
  H      -1.527548     -0.489211      2.011782
  H      -1.519516     -3.660883      3.944939
  H       0.444496     -5.197605      4.101527
  H       5.548484     -5.793738      1.808973
  H       7.676518     -4.564824      2.149419
  H       7.682069     -2.373399      3.338825
  H       5.543079     -1.446373      4.221600
  H       3.427056     -2.697536      3.936628
  H       2.476116     -2.849766      1.115809
  H       0.563807     -1.278637      1.049171
  H      -8.677261     -4.017380      5.307865
  H      -7.538180     -5.374359      5.457567
  H      -8.566497     -5.221807      4.013225
  H      -6.469797     -3.163983      4.896664
  H      -6.690471     -2.072737      2.816071
  H      -8.285223     -2.228713      3.576298
  H      -6.155315     -3.183978      0.730733
  H      -6.961416     -4.338726     -1.323514
  H     -11.672992     -6.802646     -3.189507
  H     -12.825685     -8.923351     -2.621254
  H     -12.151855    -10.212937     -0.596159
  H     -10.287015     -9.378199      0.830567
  H      -9.102002     -7.282904      0.241396
  H     -10.831181     -4.842382      0.494942
  H     -10.016240     -3.727864      2.545429
  H      -5.336050     -6.416750      6.330430
  H      -5.154576     -4.650042      6.402759
  H      -4.825193     -5.631009      7.848073
  H      -2.937232     -6.757497      6.615472
  H      -2.627736     -4.988259      8.220263
  H      -2.773547     -3.717296      7.001473
  H      -0.725504     -6.906298      7.388102
  H       1.726048     -6.956460      7.155751
  H       2.930906     -5.612781      9.296034
  H       3.978104     -7.290368     10.789969
  H       5.934715     -8.620434     10.008699
  H       6.835226     -8.263395      7.712205
  H       5.759290     -6.615169      6.194715
  H       1.730564     -2.721096      6.338457
  H      -0.740160     -2.691601      6.506940
  N      -3.975926     -2.769897      4.714329
  N      -3.949989     -1.774452      5.456816
  H      -4.866803     -1.359982      5.685236
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.473087414679
  N      -3.291043     -3.445132      1.923044
  C      -2.938942     -4.337935      0.813299
  C      -2.769343     -5.764971      1.300599
  N      -3.778614     -6.058892      2.349850
  C      -5.153585     -6.202271      1.798951
  C      -6.171373     -5.845030      2.868463
  N      -5.791213     -4.594539      3.551748
  Mo     -3.867905     -4.215133      3.667365
  N      -3.077424     -5.584850      4.919885
  C      -2.437848     -6.733916      4.270122
  C      -3.368768     -7.229706      3.170092
  H      -2.251889     -7.539307      4.996138
  H      -1.455210     -6.453999      3.853318
  H      -4.273035     -7.658099      3.621642
  H      -2.897192     -7.996307      2.533418
  H      -7.153515     -5.740159      2.386601
  H      -6.263628     -6.659390      3.610412
  H      -5.249928     -5.500443      0.962425
  H      -5.304396     -7.224060      1.414056
  H      -1.986445     -4.014503      0.361593
  H      -3.705034     -4.267603      0.016543
  H      -1.781911     -5.871542      1.770322
  H      -2.845475     -6.497875      0.480080
  C      -4.209441     -1.116191      1.741082
  C      -2.992668     -2.026621      1.614408
  C      -1.812198     -1.468235      2.447221
  C      -0.611843     -2.366382      2.479757
  C      -0.599311     -3.481017      3.324690
  C       0.476858     -4.361100      3.370370
  C       1.585599     -4.138350      2.543308
  S       2.910954     -5.313962      2.586761
  C       4.354348     -4.302666      2.803686
  C       5.563889     -4.792940      2.294649
  C       6.748312     -4.092238      2.521978
  C       6.732718     -2.891786      3.233424
  C       5.522734     -2.401955      3.731005
  C       4.337902     -3.106449      3.531489
  C       1.592899     -3.026577      1.688162
  C       0.511629     -2.150722      1.667862
  C      -7.989975     -4.660055      4.737275
  C      -6.905303     -3.796213      4.090684
  C      -7.476649     -2.799393      3.041481
  C      -7.992585     -3.415473      1.772311
  C      -7.149180     -3.571128      0.665106
  C      -7.578567     -4.232773     -0.483414
  C      -8.886416     -4.727090     -0.561278
  S      -9.410542     -5.491886     -2.071470
  C     -10.294901     -6.930790     -1.521785
  C     -11.334760     -7.389590     -2.341782
  C     -12.016972     -8.559614     -2.011460
  C     -11.685756     -9.267317     -0.855173
  C     -10.653936     -8.802842     -0.035823
  C      -9.950855     -7.646717     -0.367745
  C      -9.758762     -4.531505      0.519548
  C      -9.309738     -3.892309      1.669838
  C      -4.740220     -5.553504      6.762819
  C      -3.265403     -5.688766      6.373220
  C      -2.419719     -4.670819      7.177469
  C      -0.929739     -4.723282      6.997188
  C      -0.212475     -5.918984      7.174532
  C       1.172101     -5.956881      7.067824
  C       1.888196     -4.775623      6.810904
  S       3.640072     -4.733768      6.598120
  C       4.249297     -6.033749      7.634779
  C       3.759807     -6.270482      8.926959
  C       4.341821     -7.261249      9.712823
  C       5.422858     -8.004881      9.231164
  C       5.918855     -7.755720      7.950574
  C       5.330973     -6.780557      7.146403
  C       1.185250     -3.577365      6.626967
  C      -0.204723     -3.562749      6.704653
  H      -4.633576     -1.167424      2.752281
  H      -3.920611     -0.072679      1.554258
  H      -4.993457     -1.385685      1.022606
  H      -2.669043     -2.017232      0.559525
  H      -2.162675     -1.273132      3.473022
  H      -1.545237     -0.494629      2.010901
  H      -1.468987     -3.639484      3.972886
  H       0.489409     -5.185756      4.081875
  H       5.574853     -5.719354      1.718962
  H       7.685796     -4.481541      2.123308
  H       7.657468     -2.338662      3.397461
  H       5.501817     -1.469367      4.296294
  H       3.402210     -2.732914      3.947734
  H       2.454050     -2.847503      1.044002
  H       0.535547     -1.283945      1.003873
  H      -8.694317     -4.012526      5.276531
  H      -7.554279     -5.363928      5.457821
  H      -8.566973     -5.231944      3.999730
  H      -6.475760     -3.168652      4.884694
  H      -6.678660     -2.084914      2.798776
  H      -8.280359     -2.235583      3.540863
  H      -6.124536     -3.200434      0.722541
  H      -6.902192     -4.378209     -1.327057
  H     -11.611283     -6.825317     -3.233211
  H     -12.824396     -8.908933     -2.655816
  H     -12.229934    -10.173998     -0.591080
  H     -10.384970     -9.352315      0.867383
  H      -9.137182     -7.296916      0.268376
  H     -10.787869     -4.885183      0.454850
  H      -9.999801     -3.748043      2.503131
  H      -5.336978     -6.365102      6.327670
  H      -5.155755     -4.598101      6.416733
  H      -4.842115     -5.590592      7.855865
  H      -2.936554     -6.702046      6.659289
  H      -2.653424     -4.888192      8.234023
  H      -2.785263     -3.652518      6.981866
  H      -0.746738     -6.843361      7.403440
  H       1.705580     -6.898636      7.195937
  H       2.931874     -5.676622      9.313797
  H       3.957643     -7.443250     10.717116
  H       5.877858     -8.774740      9.854392
  H       6.760675     -8.332436      7.566312
  H       5.702836     -6.596506      6.137914
  H       1.732155     -2.658052      6.413445
  H      -0.739224     -2.622706      6.556142
  N      -3.981157     -2.742884      4.718352
  N      -3.950615     -1.739943      5.447464
  H      -4.874755     -1.330047      5.659323
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.475193444984
  N      -3.273454     -3.445276      1.989514
  C      -2.919031     -4.330220      0.882106
  C      -2.766646     -5.757020      1.364924
  N      -3.789849     -6.051883      2.392211
  C      -5.154374     -6.187584      1.827631
  C      -6.186971     -5.828955      2.879863
  N      -5.824888     -4.579915      3.564374
  Mo     -3.910569     -4.199001      3.709189
  N      -3.111102     -5.557552      4.953604
  C      -2.465823     -6.704428      4.319085
  C      -3.389526     -7.213145      3.220669
  H      -2.276716     -7.499022      5.055930
  H      -1.484913     -6.419681      3.901004
  H      -4.294440     -7.641686      3.671059
  H      -2.911322     -7.983172      2.592748
  H      -7.161762     -5.728124      2.381623
  H      -6.287381     -6.643174      3.621398
  H      -5.238446     -5.489241      0.986427
  H      -5.309493     -7.209889      1.444310
  H      -1.959424     -4.008805      0.443917
  H      -3.677667     -4.248450      0.079182
  H      -1.786928     -5.869107      1.849109
  H      -2.831329     -6.484359      0.538328
  C      -4.205891     -1.116433      1.801658
  C      -2.987453     -2.024989      1.680116
  C      -1.804828     -1.465996      2.506335
  C      -0.606372     -2.366013      2.525171
  C      -0.587764     -3.470004      3.383762
  C       0.483426     -4.356560      3.416818
  C       1.578959     -4.150321      2.569052
  S       2.902857     -5.331169      2.599804
  C       4.347925     -4.315452      2.787204
  C       5.560415     -4.824496      2.303137
  C       6.743472     -4.114729      2.509449
  C       6.723389     -2.887115      3.174177
  C       5.510111     -2.377415      3.643802
  C       4.326197     -3.089981      3.465351
  C       1.581368     -3.046129      1.704220
  C       0.504215     -2.163212      1.692097
  C      -8.035963     -4.642677      4.727507
  C      -6.942938     -3.781829      4.091305
  C      -7.502157     -2.787068      3.035530
  C      -7.997575     -3.410522      1.762230
  C      -7.134110     -3.573047      0.671388
  C      -7.540295     -4.244227     -0.479948
  C      -8.844038     -4.746813     -0.576337
  S      -9.336433     -5.524259     -2.091717
  C     -10.220829     -6.968684     -1.555079
  C     -11.264499     -7.417630     -2.376073
  C     -11.943573     -8.593677     -2.058584
  C     -11.604736     -9.317322     -0.914032
  C     -10.569643     -8.862401     -0.093095
  C      -9.869839     -7.700201     -0.412546
  C      -9.736018     -4.547064      0.488137
  C      -9.310222     -3.895885      1.641384
  C      -4.775121     -5.478920      6.794088
  C      -3.301530     -5.635532      6.408155
  C      -2.440182     -4.611767      7.183988
  C      -0.951446     -4.698287      6.998710
  C      -0.251884     -5.901503      7.193972
  C       1.132163     -5.965222      7.075972
  C       1.865104     -4.803511      6.780001
  S       3.613065     -4.789699      6.524341
  C       4.240004     -6.083031      7.560718
  C       3.826086     -6.259200      8.888764
  C       4.422158     -7.245253      9.671140
  C       5.444423     -8.043261      9.149022
  C       5.866119     -7.854492      7.831750
  C       5.261870     -6.884522      7.032230
  C       1.180114     -3.596403      6.583131
  C      -0.208196     -3.555375      6.679105
  H      -4.621851     -1.147950      2.816306
  H      -3.919254     -0.075985      1.593948
  H      -4.992489     -1.399675      1.091131
  H      -2.668574     -2.016944      0.623349
  H      -2.147283     -1.271883      3.534490
  H      -1.543752     -0.490544      2.069411
  H      -1.439754     -3.611630      4.052561
  H       0.498027     -5.176953      4.133254
  H       5.574127     -5.771326      1.761169
  H       7.683456     -4.518656      2.130958
  H       7.647354     -2.327585      3.322292
  H       5.485442     -1.421776      4.169595
  H       3.386293     -2.698559      3.855669
  H       2.436072     -2.877173      1.048276
  H       0.523335     -1.302780      1.019391
  H      -8.747896     -3.992217      5.253285
  H      -7.608706     -5.340864      5.459242
  H      -8.603753     -5.219020      3.986072
  H      -6.518038     -3.157010      4.890665
  H      -6.702326     -2.071275      2.803122
  H      -8.313553     -2.222215      3.521747
  H      -6.111470     -3.199808      0.743896
  H      -6.846526     -4.391825     -1.309273
  H     -11.547621     -6.840145     -3.257294
  H     -12.753929     -8.935317     -2.703848
  H     -12.145608    -10.229279     -0.660185
  H     -10.295518     -9.423879      0.801515
  H      -9.053575     -7.358057      0.224766
  H     -10.762428     -4.905936      0.408642
  H     -10.015584     -3.747799      2.461464
  H      -5.382341     -6.280033      6.353916
  H      -5.175658     -4.514744      6.453080
  H      -4.879818     -5.519157      7.887037
  H      -2.983952     -6.647535      6.711042
  H      -2.676286     -4.786038      8.248620
  H      -2.788159     -3.594332      6.955687
  H      -0.798705     -6.812202      7.448097
  H       1.650704     -6.912894      7.223972
  H       3.046462     -5.621563      9.305832
  H       4.096474     -7.380326     10.703490
  H       5.911904     -8.808312      9.769527
  H       6.661739     -8.473856      7.415862
  H       5.574053     -6.747842      5.995827
  H       1.739289     -2.689902      6.345685
  H      -0.728102     -2.609008      6.516910
  N      -4.018677     -2.716212      4.759128
  N      -3.978058     -1.719136      5.484365
  H      -4.911525     -1.311713      5.678915
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.476693000890
  N      -3.248185     -3.442830      2.019020
  C      -2.895603     -4.323966      0.910822
  C      -2.747606     -5.748747      1.393554
  N      -3.774981     -6.044918      2.413116
  C      -5.135951     -6.188451      1.844633
  C      -6.177712     -5.830387      2.887152
  N      -5.832203     -4.574722      3.564035
  Mo     -3.927503     -4.182824      3.720445
  N      -3.101762     -5.514705      4.962376
  C      -2.445413     -6.661217      4.343861
  C      -3.367164     -7.192454      3.254155
  H      -2.246272     -7.444051      5.090868
  H      -1.468852     -6.371516      3.919075
  H      -4.266795     -7.623849      3.713024
  H      -2.882663     -7.967576      2.636722
  H      -7.149960     -5.743813      2.379906
  H      -6.275108     -6.642562      3.632240
  H      -5.221432     -5.497207      0.996953
  H      -5.290834     -7.213789      1.467410
  H      -1.934295     -4.003802      0.474736
  H      -3.653072     -4.238471      0.106542
  H      -1.769463     -5.857907      1.881494
  H      -2.803703     -6.474115      0.564164
  C      -4.196548     -1.111925      1.807206
  C      -2.976730     -2.020874      1.695417
  C      -1.787659     -1.451856      2.505221
  C      -0.589696     -2.352938      2.506914
  C      -0.555177     -3.444747      3.381018
  C       0.515020     -4.336527      3.394384
  C       1.587080     -4.146760      2.512915
  S       2.909510     -5.332649      2.511042
  C       4.355158     -4.327481      2.755547
  C       5.563166     -4.795406      2.218958
  C       6.747314     -4.096062      2.457719
  C       6.733417     -2.920123      3.211638
  C       5.525390     -2.451798      3.736388
  C       4.340027     -3.154341      3.523081
  C       1.570535     -3.054002      1.632810
  C       0.496663     -2.165703      1.639076
  C      -8.042371     -4.650028      4.727388
  C      -6.956072     -3.782380      4.088891
  C      -7.525431     -2.795465      3.031659
  C      -8.008030     -3.431940      1.759083
  C      -7.137447     -3.586860      0.671756
  C      -7.529204     -4.265832     -0.480969
  C      -8.825777     -4.787580     -0.581355
  S      -9.299730     -5.576021     -2.097732
  C     -10.201878     -7.009787     -1.560063
  C     -11.243088     -7.456919     -2.386079
  C     -11.933632     -8.626655     -2.065195
  C     -11.608268     -9.344909     -0.912532
  C     -10.575985     -8.891236     -0.086022
  C      -9.864870     -7.735784     -0.408753
  C      -9.724808     -4.598651      0.480145
  C      -9.313217     -3.937411      1.634176
  C      -4.780533     -5.434824      6.791893
  C      -3.302113     -5.580673      6.418996
  C      -2.453863     -4.551200      7.200554
  C      -0.961729     -4.635451      7.032239
  C      -0.263378     -5.840869      7.215022
  C       1.122572     -5.902733      7.109574
  C       1.858948     -4.737352      6.839601
  S       3.608990     -4.718498      6.595352
  C       4.214426     -6.080423      7.556341
  C       3.787934     -6.323515      8.870626
  C       4.361934     -7.362550      9.600976
  C       5.375156     -8.147646      9.040913
  C       5.808537     -7.893732      7.737834
  C       5.225360     -6.869770      6.989437
  C       1.176484     -3.524640      6.662258
  C      -0.213661     -3.485265      6.745368
  H      -4.604640     -1.114323      2.825014
  H      -3.910852     -0.077442      1.568286
  H      -4.986413     -1.414222      1.107845
  H      -2.666514     -2.019633      0.635722
  H      -2.116625     -1.255384      3.536936
  H      -1.535551     -0.476983      2.060770
  H      -1.386194     -3.570906      4.079257
  H       0.544011     -5.150630      4.119519
  H       5.571756     -5.700480      1.608726
  H       7.683220     -4.467334      2.036749
  H       7.658245     -2.369173      3.387516
  H       5.505810     -1.537206      4.331798
  H       3.404817     -2.796434      3.955037
  H       2.408164     -2.897971      0.951625
  H       0.500236     -1.315041      0.953103
  H      -8.762918     -4.002422      5.245629
  H      -7.609755     -5.337548      5.466959
  H      -8.601670     -5.238396      3.988010
  H      -6.535943     -3.153692      4.888081
  H      -6.733844     -2.070263      2.799506
  H      -8.344998     -2.238863      3.514282
  H      -6.119688     -3.200070      0.747123
  H      -6.828297     -4.403054     -1.306636
  H     -11.515446     -6.882780     -3.273429
  H     -12.741639     -8.967443     -2.714632
  H     -12.157309    -10.252024     -0.656752
  H     -10.313145     -9.448252      0.815340
  H      -9.051246     -7.394490      0.233191
  H     -10.745791     -4.973219      0.398061
  H     -10.024587     -3.796806      2.451057
  H      -5.379286     -6.231106      6.330905
  H      -5.181807     -4.465997      6.464170
  H      -4.896307     -5.494537      7.883245
  H      -2.983034     -6.589915      6.730368
  H      -2.703184     -4.714290      8.264398
  H      -2.800455     -3.535936      6.961117
  H      -0.811827     -6.756629      7.449109
  H       1.638870     -6.852895      7.248348
  H       3.015066     -5.696787      9.317244
  H       4.026169     -7.549942     10.622397
  H       5.826224     -8.953773      9.621158
  H       6.596815     -8.502878      7.292624
  H       5.545798     -6.681897      5.963461
  H       1.738108     -2.613099      6.448565
  H      -0.731652     -2.534986      6.596887
  N      -4.028102     -2.691643      4.761675
  N      -3.975598     -1.697018      5.480061
  H      -4.913375     -1.288386      5.671684
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.477960925157
  N      -3.225875     -3.446537      2.051042
  C      -2.868990     -4.340284      0.950806
  C      -2.724875     -5.759714      1.451855
  N      -3.762269     -6.044726      2.466803
  C      -5.118115     -6.209427      1.887100
  C      -6.175139     -5.842458      2.912154
  N      -5.847982     -4.568272      3.567172
  Mo     -3.951855     -4.158832      3.741091
  N      -3.104367     -5.449082      5.004439
  C      -2.437491     -6.608247      4.417254
  C      -3.352837     -7.171954      3.337427
  H      -2.234112     -7.371530      5.183050
  H      -1.461892     -6.323467      3.987179
  H      -4.251654     -7.596881      3.804333
  H      -2.861995     -7.960800      2.742490
  H      -7.142101     -5.778651      2.391741
  H      -6.272134     -6.642446      3.670730
  H      -5.201850     -5.534487      1.025864
  H      -5.264653     -7.242061      1.526015
  H      -1.905297     -4.027018      0.515208
  H      -3.621961     -4.262238      0.141302
  H      -1.750024     -5.859574      1.948201
  H      -2.769584     -6.494331      0.629761
  C      -4.201991     -1.125844      1.792822
  C      -2.972626     -2.025446      1.700603
  C      -1.787160     -1.433403      2.502188
  C      -0.581507     -2.327047      2.513029
  C      -0.532477     -3.397844      3.412705
  C       0.542039     -4.285681      3.431836
  C       1.600893     -4.113053      2.532309
  S       2.933965     -5.287847      2.544289
  C       4.367232     -4.262929      2.780337
  C       5.592556     -4.748624      2.301149
  C       6.765622     -4.029221      2.536550
  C       6.723850     -2.816772      3.229785
  C       5.498845     -2.331468      3.697421
  C       4.323569     -3.052466      3.487455
  C       1.569387     -3.041288      1.626018
  C       0.491283     -2.157011      1.624879
  C      -8.069544     -4.640188      4.710404
  C      -6.983590     -3.773906      4.068620
  C      -7.548902     -2.803353      2.991990
  C      -8.011464     -3.457818      1.719905
  C      -7.128557     -3.613486      0.641913
  C      -7.501358     -4.308269     -0.508544
  C      -8.791681     -4.844606     -0.616605
  S      -9.240948     -5.655142     -2.128892
  C     -10.167649     -7.068981     -1.579655
  C     -11.211184     -7.512783     -2.404683
  C     -11.919695     -8.668708     -2.070866
  C     -11.609895     -9.375105     -0.906395
  C     -10.575338     -8.924109     -0.080440
  C      -9.846331     -7.783258     -0.416089
  C      -9.703221     -4.654710      0.434149
  C      -9.310368     -3.977348      1.585835
  C      -4.780187     -5.320209      6.841450
  C      -3.304099     -5.485328      6.465514
  C      -2.439696     -4.458740      7.232288
  C      -0.948219     -4.576551      7.067061
  C      -0.277373     -5.798051      7.244554
  C       1.106728     -5.892977      7.130950
  C       1.869570     -4.745148      6.860428
  S       3.617269     -4.763914      6.599467
  C       4.191249     -6.184262      7.493904
  C       3.819152     -6.434938      8.823722
  C       4.365150     -7.525636      9.498802
  C       5.298262     -8.355397      8.867303
  C       5.678338     -8.094406      7.548862
  C       5.120795     -7.017760      6.855803
  C       1.215491     -3.515005      6.692417
  C      -0.173269     -3.442856      6.782959
  H      -4.607839     -1.097367      2.811750
  H      -3.925053     -0.097706      1.518148
  H      -4.990406     -1.457259      1.104991
  H      -2.663334     -2.036476      0.640894
  H      -2.117498     -1.229055      3.532276
  H      -1.544225     -0.461780      2.045599
  H      -1.350646     -3.508556      4.128440
  H       0.584291     -5.082811      4.175631
  H       5.623200     -5.683594      1.738133
  H       7.715288     -4.414398      2.160803
  H       7.640464     -2.251224      3.403499
  H       5.457540     -1.388480      4.245956
  H       3.374246     -2.680618      3.876442
  H       2.398627     -2.898108      0.931698
  H       0.482109     -1.323291      0.918121
  H      -8.803639     -3.989460      5.205717
  H      -7.639818     -5.307945      5.469844
  H      -8.612162     -5.249744      3.975342
  H      -6.576170     -3.130930      4.862970
  H      -6.760446     -2.073454      2.760148
  H      -8.378601     -2.248500      3.458848
  H      -6.115028     -3.215133      0.723156
  H      -6.790014     -4.445323     -1.325604
  H     -11.470810     -6.947000     -3.301362
  H     -12.729166     -9.007637     -2.719772
  H     -12.172644    -10.271245     -0.641019
  H     -10.325038     -9.471950      0.830292
  H      -9.031303     -7.443729      0.225551
  H     -10.719228     -5.041938      0.346295
  H     -10.031756     -3.836612      2.394152
  H      -5.390612     -6.103734      6.373387
  H      -5.168739     -4.342767      6.523752
  H      -4.895146     -5.388431      7.932503
  H      -2.997207     -6.493597      6.792320
  H      -2.694886     -4.596027      8.298289
  H      -2.763905     -3.440497      6.973898
  H      -0.845599     -6.702137      7.478133
  H       1.599935     -6.856194      7.263405
  H       3.109951     -5.774441      9.324632
  H       4.071601     -7.719354     10.532178
  H       5.728985     -9.201768      9.404492
  H       6.404165     -8.737916      7.048732
  H       5.398437     -6.822451      5.818393
  H       1.798072     -2.616806      6.476101
  H      -0.668861     -2.479690      6.639282
  N      -4.061018     -2.648511      4.755220
  N      -4.006568     -1.642370      5.458948
  H      -4.943597     -1.227940      5.645005
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.478992241015
  N      -3.216371     -3.422631      2.087009
  C      -2.870742     -4.316363      0.978474
  C      -2.736130     -5.739477      1.475601
  N      -3.779650     -6.019717      2.488908
  C      -5.133341     -6.189037      1.899729
  C      -6.199244     -5.822334      2.917741
  N      -5.875788     -4.543703      3.571461
  Mo     -3.982606     -4.131680      3.759258
  N      -3.118817     -5.407029      5.021680
  C      -2.452574     -6.574606      4.442913
  C      -3.372324     -7.144020      3.368843
  H      -2.248692     -7.333859      5.212010
  H      -1.477119     -6.295512      4.009267
  H      -4.272556     -7.560283      3.840693
  H      -2.886568     -7.940475      2.780330
  H      -7.162091     -5.762645      2.389647
  H      -6.300931     -6.620324      3.677217
  H      -5.211697     -5.513884      1.037959
  H      -5.276455     -7.221399      1.537124
  H      -1.906141     -4.010349      0.540446
  H      -3.624927     -4.228122      0.171802
  H      -1.762487     -5.845173      1.972718
  H      -2.782009     -6.471423      0.651605
  C      -4.203581     -1.106601      1.821575
  C      -2.970464     -2.001557      1.729152
  C      -1.781478     -1.407963      2.526901
  C      -0.575154     -2.303069      2.528761
  C      -0.511160     -3.364775      3.438632
  C       0.558788     -4.259024      3.439519
  C       1.594283     -4.103359      2.510653
  S       2.918808     -5.288033      2.494903
  C       4.358609     -4.281114      2.765244
  C       5.581897     -4.765751      2.280118
  C       6.759476     -4.061112      2.535450
  C       6.724837     -2.864516      3.255531
  C       5.502104     -2.380690      3.729882
  C       4.321905     -3.086822      3.499099
  C       1.548252     -3.039485      1.595597
  C       0.476489     -2.148182      1.613205
  C      -8.102900     -4.616923      4.705987
  C      -7.016734     -3.749703      4.065481
  C      -7.576057     -2.790877      2.976131
  C      -8.015179     -3.461487      1.703860
  C      -7.115552     -3.623749      0.641093
  C      -7.466155     -4.335149     -0.506141
  C      -8.750389     -4.883459     -0.626239
  S      -9.170610     -5.714416     -2.135813
  C     -10.089506     -7.133022     -1.584372
  C     -11.159489     -7.558201     -2.384250
  C     -11.863020     -8.716475     -2.048300
  C     -11.520910     -9.443854     -0.906509
  C     -10.458343     -9.012554     -0.105996
  C      -9.734642     -7.869762     -0.444809
  C      -9.678301     -4.687439      0.408573
  C      -9.307521     -3.993038      1.557021
  C      -4.788552     -5.256994      6.864663
  C      -3.314711     -5.434874      6.485326
  C      -2.440724     -4.412621      7.245820
  C      -0.949294     -4.539972      7.081707
  C      -0.287052     -5.767651      7.245221
  C       1.096403     -5.871284      7.130133
  C       1.867047     -4.726369      6.871376
  S       3.614116     -4.751185      6.608033
  C       4.172680     -6.205559      7.457241
  C       3.864771     -6.448252      8.804827
  C       4.394853     -7.568580      9.442337
  C       5.250034     -8.436401      8.754341
  C       5.567335     -8.183675      7.418224
  C       5.023665     -7.076450      6.763307
  C       1.221228     -3.489365      6.719353
  C      -0.166288     -3.408731      6.811977
  H      -4.601994     -1.060171      2.843078
  H      -3.932177     -0.083499      1.523909
  H      -4.996340     -1.454254      1.146540
  H      -2.666129     -2.012702      0.668450
  H      -2.107660     -1.210279      3.559867
  H      -1.541872     -0.435000      2.072089
  H      -1.312576     -3.465388      4.174341
  H       0.614335     -5.051194      4.186825
  H       5.607346     -5.688440      1.697125
  H       7.707396     -4.445290      2.154673
  H       7.645104     -2.310391      3.445002
  H       5.466069     -1.450088      4.299289
  H       3.374477     -2.715774      3.892370
  H       2.360016     -2.910076      0.878479
  H       0.453942     -1.322398      0.897604
  H      -8.847305     -3.966264      5.185656
  H      -7.676338     -5.272478      5.477533
  H      -8.631793     -5.239609      3.971990
  H      -6.617077     -3.098721      4.857233
  H      -6.789937     -2.056729      2.747447
  H      -8.416231     -2.240278      3.428318
  H      -6.106153     -3.216915      0.731729
  H      -6.741715     -4.474656     -1.310936
  H     -11.443289     -6.976022     -3.262695
  H     -12.693775     -9.040656     -2.677280
  H     -12.079598    -10.341821     -0.639298
  H     -10.182066     -9.577785      0.786204
  H      -8.897421     -7.546018      0.175542
  H     -10.689820     -5.083565      0.311319
  H     -10.041742     -3.848984      2.352951
  H      -5.408870     -6.023359      6.381372
  H      -5.165920     -4.268949      6.566623
  H      -4.903320     -5.345206      7.954036
  H      -3.016563     -6.444210      6.816196
  H      -2.698252     -4.540640      8.312037
  H      -2.754992     -3.392247      6.980474
  H      -0.860269     -6.670460      7.470172
  H       1.582016     -6.839849      7.251900
  H       3.217839     -5.758176      9.348183
  H       4.151503     -7.756143     10.489607
  H       5.669832     -9.305959      9.262064
  H       6.232604     -8.856755      6.874978
  H       5.251092     -6.886048      5.713200
  H       1.809848     -2.592996      6.513839
  H      -0.654423     -2.440086      6.681030
  N      -4.089061     -2.621796      4.774478
  N      -4.022243     -1.615438      5.483460
  H      -4.949238     -1.189934      5.682863
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.479757327676
  N      -3.184267     -3.412679      2.119915
  C      -2.837459     -4.312992      1.013299
  C      -2.706030     -5.734858      1.516743
  N      -3.759918     -6.008622      2.523884
  C      -5.104710     -6.198470      1.915722
  C      -6.188937     -5.834165      2.916748
  N      -5.881827     -4.545582      3.565306
  Mo     -3.993721     -4.114251      3.777104
  N      -3.114900     -5.364053      5.053107
  C      -2.440848     -6.539539      4.492004
  C      -3.354217     -7.123197      3.420304
  H      -2.239470     -7.290930      5.268948
  H      -1.463264     -6.263172      4.061664
  H      -4.257665     -7.532021      3.892257
  H      -2.866172     -7.926825      2.844126
  H      -7.144898     -5.787028      2.375362
  H      -6.294413     -6.625784      3.681495
  H      -5.176153     -5.527190      1.050520
  H      -5.230142     -7.233808      1.556117
  H      -1.871307     -4.010270      0.576638
  H      -3.588942     -4.225514      0.204936
  H      -1.736281     -5.837600      2.021740
  H      -2.745709     -6.470482      0.696385
  C      -4.181333     -1.106155      1.815471
  C      -2.942985     -1.995569      1.744042
  C      -1.762267     -1.387821      2.544891
  C      -0.550812     -2.276065      2.557130
  C      -0.469776     -3.316314      3.489848
  C       0.602275     -4.208449      3.491499
  C       1.618731     -4.074008      2.538012
  S       2.943573     -5.258321      2.515893
  C       4.383411     -4.249741      2.777597
  C       5.607794     -4.746725      2.307697
  C       6.784934     -4.037325      2.549546
  C       6.749533     -2.824795      3.242129
  C       5.526114     -2.329888      3.702230
  C       4.345827     -3.039342      3.483549
  C       1.554996     -3.031350      1.600378
  C       0.483624     -2.140565      1.619341
  C      -8.113523     -4.646757      4.690623
  C      -7.038120     -3.765843      4.051335
  C      -7.606331     -2.821347      2.954253
  C      -8.024133     -3.505451      1.681928
  C      -7.118879     -3.648810      0.621758
  C      -7.450030     -4.370811     -0.524262
  C      -8.720461     -4.949957     -0.645932
  S      -9.115763     -5.798564     -2.152491
  C     -10.084827     -7.183299     -1.599533
  C     -11.140935     -7.603881     -2.419153
  C     -11.880691     -8.736908     -2.075138
  C     -11.588433     -9.441967     -0.906364
  C     -10.538993     -9.015215     -0.086261
  C      -9.779388     -7.898902     -0.432652
  C      -9.655067     -4.772841      0.385839
  C      -9.303481     -4.066440      1.532554
  C      -4.785041     -5.183079      6.894529
  C      -3.312479     -5.376703      6.516995
  C      -2.430591     -4.350255      7.260313
  C      -0.939596     -4.489862      7.099003
  C      -0.285932     -5.720707      7.269595
  C       1.097104     -5.834108      7.158477
  C       1.875407     -4.696505      6.892465
  S       3.624415     -4.732546      6.643652
  C       4.143628     -6.241962      7.420805
  C       3.834227     -6.529362      8.758906
  C       4.326032     -7.693520      9.345774
  C       5.145195     -8.561762      8.616011
  C       5.464173     -8.265722      7.289731
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  C       1.237488     -3.455931      6.732547
  C      -0.148780     -3.365718      6.824155
  H      -4.582708     -1.035269      2.833840
  H      -3.914948     -0.090463      1.489103
  H      -4.970809     -1.477964      1.149244
  H      -2.631244     -2.016833      0.685833
  H      -2.095710     -1.190709      3.575398
  H      -1.526223     -0.416363      2.085462
  H      -1.259994     -3.405860      4.238384
  H       0.673204     -4.985739      4.252366
  H       5.634151     -5.682978      1.746858
  H       7.733501     -4.430873      2.180310
  H       7.669689     -2.267210      3.421137
  H       5.489162     -1.386580      4.250110
  H       3.398018     -2.657749      3.864302
  H       2.351733     -2.919768      0.863677
  H       0.445673     -1.331603      0.885443
  H      -8.873945     -4.005947      5.157991
  H      -7.681234     -5.287468      5.471363
  H      -8.623397     -5.286250      3.957726
  H      -6.652557     -3.103852      4.841017
  H      -6.832169     -2.074176      2.727826
  H      -8.460413     -2.286350      3.398735
  H      -6.120093     -3.217536      0.712458
  H      -6.720652     -4.493504     -1.327168
  H     -11.384978     -7.037964     -3.319675
  H     -12.700579     -9.058294     -2.719498
  H     -12.175525    -10.319743     -0.633291
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  H      -8.952134     -7.578563      0.202559
  H     -10.656422     -5.193664      0.288043
  H     -10.042851     -3.938244      2.326369
  H      -5.413392     -5.938147      6.403715
  H      -5.151118     -4.188601      6.603559
  H      -4.902340     -5.279127      7.982816
  H      -3.022621     -6.383692      6.861111
  H      -2.691200     -4.457317      8.328050
  H      -2.734652     -3.331614      6.974880
  H      -0.864098     -6.618319      7.501351
  H       1.575817     -6.804962      7.290110
  H       3.214934     -5.839534      9.333875
  H       4.081716     -7.915994     10.385850
  H       5.536141     -9.466080      9.084456
  H       6.101832     -8.939264      6.714970
  H       5.186603     -6.886136      5.643163
  H       1.832348     -2.564569      6.524652
  H      -0.629575     -2.394025      6.688738
  N      -4.119419     -2.601011      4.787454
  N      -4.054210     -1.593280      5.496308
  H      -4.976715     -1.165499      5.701993
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.480464613119
  N      -3.162247     -3.400917      2.124646
  C      -2.823685     -4.311525      1.024173
  C      -2.696779     -5.728831      1.538213
  N      -3.755007     -5.989740      2.544597
  C      -5.093633     -6.197006      1.928676
  C      -6.187166     -5.826370      2.917026
  N      -5.887992     -4.528424      3.551936
  Mo     -4.001257     -4.087112      3.775857
  N      -3.113990     -5.316840      5.067488
  C      -2.439031     -6.498135      4.519656
  C      -3.350593     -7.092895      3.454369
  H      -2.241448     -7.242309      5.304509
  H      -1.459526     -6.225411      4.091275
  H      -4.256443     -7.492114      3.929679
  H      -2.864495     -7.904116      2.887435
  H      -7.139520     -5.788463      2.368993
  H      -6.295230     -6.607164      3.691968
  H      -5.161553     -5.533435      1.057562
  H      -5.206044     -7.236784      1.578667
  H      -1.858081     -4.014722      0.582085
  H      -3.578597     -4.226723      0.219126
  H      -1.728969     -5.830523      2.046996
  H      -2.738718     -6.471327      0.724565
  C      -4.167067     -1.103653      1.796160
  C      -2.925970     -1.989429      1.731615
  C      -1.748397     -1.373875      2.530370
  C      -0.535006     -2.258858      2.543869
  C      -0.436438     -3.279175      3.495987
  C       0.631161     -4.175131      3.491929
  C       1.629693     -4.060869      2.517594
  S       2.954214     -5.245298      2.494361
  C       4.386837     -4.241605      2.805975
  C       5.622910     -4.735971      2.364412
  C       6.793086     -4.028739      2.641083
  C       6.740172     -2.821316      3.341576
  C       5.505658     -2.329837      3.774109
  C       4.331212     -3.036797      3.519629
  C       1.551933     -3.035345      1.562642
  C       0.481781     -2.143309      1.583897
  C      -8.119066     -4.637089      4.677826
  C      -7.051206     -3.753647      4.030747
  C      -7.627738     -2.817857      2.929028
  C      -8.046280     -3.506597      1.659634
  C      -7.151957     -3.631805      0.588411
  C      -7.483006     -4.359824     -0.553251
  C      -8.743023     -4.964005     -0.659785
  S      -9.136946     -5.823797     -2.160360
  C     -10.071743     -7.226478     -1.593414
  C     -11.159233     -7.642579     -2.372515
  C     -11.872944     -8.788337     -2.015923
  C     -11.522789     -9.510027     -0.873882
  C     -10.441564     -9.087778     -0.093749
  C      -9.708099     -7.959049     -0.454281
  C      -9.669192     -4.802581      0.382022
  C      -9.317701     -4.088301      1.523549
  C      -4.788018     -5.119196      6.905482
  C      -3.316436     -5.324821      6.530318
  C      -2.427213     -4.304049      7.273256
  C      -0.936503     -4.456157      7.119872
  C      -0.295126     -5.696541      7.265143
  C       1.087752     -5.820512      7.158325
  C       1.878197     -4.684283      6.923604
  S       3.628626     -4.727463      6.682885
  C       4.126475     -6.277954      7.391867
  C       3.899761     -6.573078      8.744409
  C       4.368542     -7.772235      9.276649
  C       5.084001     -8.668671      8.475634
  C       5.321885     -8.365666      7.134313
  C       4.837140     -7.176028      6.585861
  C       1.252075     -3.434446      6.791538
  C      -0.133162     -3.333483      6.878153
  H      -4.559857     -1.014095      2.815809
  H      -3.909157     -0.094277      1.444675
  H      -4.960865     -1.495143      1.146558
  H      -2.613598     -2.019957      0.673786
  H      -2.083522     -1.178539      3.560412
  H      -1.515288     -0.402929      2.068483
  H      -1.210686     -3.354820      4.260686
  H       0.715417     -4.939163      4.264252
  H       5.663640     -5.668066      1.797824
  H       7.750578     -4.419707      2.293198
  H       7.655370     -2.265279      3.547738
  H       5.454733     -1.390818      4.327887
  H       3.374081     -2.657356      3.878732
  H       2.335620     -2.939479      0.809994
  H       0.431021     -1.348054      0.836091
  H      -8.886499     -3.998942      5.136808
  H      -7.681461     -5.264747      5.466072
  H      -8.620957     -5.289979      3.951629
  H      -6.668518     -3.083397      4.814671
  H      -6.859988     -2.065743      2.698731
  H      -8.485254     -2.288844      3.374077
  H      -6.161582     -3.180228      0.665691
  H      -6.760918     -4.468179     -1.364652
  H     -11.447546     -7.063599     -3.251152
  H     -12.717742     -9.106636     -2.628585
  H     -12.089562    -10.397604     -0.590348
  H     -10.158579     -9.650327      0.797710
  H      -8.855721     -7.641502      0.148183
  H     -10.663719     -5.241255      0.296035
  H     -10.050408     -3.972920      2.325241
  H      -5.423661     -5.857920      6.399701
  H      -5.141278     -4.115779      6.631357
  H      -4.910046     -5.233579      7.991451
  H      -3.036764     -6.333537      6.877452
  H      -2.693821     -4.406312      8.340198
  H      -2.719964     -3.283828      6.983347
  H      -0.882445     -6.594318      7.470871
  H       1.555814     -6.799196      7.266460
  H       3.361753     -5.861844      9.372444
  H       4.188859     -8.000914     10.328308
  H       5.458422     -9.600789      8.900840
  H       5.878978     -9.061281      6.504989
  H       5.001781     -6.941487      5.533573
  H       1.856235     -2.544251      6.606528
  H      -0.603449     -2.354235      6.763041
  N      -4.135026     -2.567530      4.773166
  N      -4.066960     -1.556610      5.474180
  H      -4.986936     -1.128443      5.687912
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.481076029238
  N      -3.138040     -3.380313      2.155296
  C      -2.796543     -4.304616      1.068977
  C      -2.678748     -5.714704      1.600430
  N      -3.749674     -5.959577      2.597224
  C      -5.077856     -6.180782      1.965027
  C      -6.186439     -5.799193      2.930905
  N      -5.896502     -4.494020      3.553537
  Mo     -4.012240     -4.044341      3.798482
  N      -3.129240     -5.251329      5.116502
  C      -2.453224     -6.440552      4.589516
  C      -3.356475     -7.048955      3.526297
  H      -2.264796     -7.173894      5.386831
  H      -1.469090     -6.173994      4.167436
  H      -4.268034     -7.437017      4.000316
  H      -2.869005     -7.870019      2.974509
  H      -7.130485     -5.766295      2.367745
  H      -6.307176     -6.568878      3.715215
  H      -5.135119     -5.527160      1.085123
  H      -5.178355     -7.225635      1.627002
  H      -1.828053     -4.014067      0.628882
  H      -3.548318     -4.227305      0.259821
  H      -1.717188     -5.813369      2.121670
  H      -2.716452     -6.467207      0.795713
  C      -4.154325     -1.095269      1.796031
  C      -2.907455     -1.974360      1.746284
  C      -1.739429     -1.348753      2.549570
  C      -0.523085     -2.229091      2.567734
  C      -0.409531     -3.230086      3.538698
  C       0.654891     -4.129547      3.532723
  C       1.638298     -4.034829      2.540920
  S       2.963155     -5.219620      2.516132
  C       4.392826     -4.214888      2.838081
  C       5.632833     -4.709117      2.406156
  C       6.799776     -3.997896      2.685624
  C       6.740563     -2.787460      3.381161
  C       5.502740     -2.297073      3.805162
  C       4.330789     -3.007191      3.546407
  C       1.547457     -3.027067      1.568539
  C       0.478267     -2.133488      1.589082
  C      -8.141882     -4.582049      4.656332
  C      -7.066922     -3.713241      4.001814
  C      -7.627327     -2.807097      2.868269
  C      -8.016475     -3.532224      1.610383
  C      -7.099199     -3.682574      0.562041
  C      -7.399930     -4.448849     -0.562602
  C      -8.652099     -5.067911     -0.676240
  S      -9.004441     -5.977261     -2.157683
  C      -9.979799     -7.345423     -1.574798
  C     -11.068839     -7.751535     -2.356707
  C     -11.812839     -8.873151     -1.984661
  C     -11.490692     -9.579608     -0.824902
  C     -10.407377     -9.167243     -0.041998
  C      -9.644148     -8.063346     -0.417549
  C      -9.601717     -4.881855      0.340440
  C      -9.279920     -4.129700      1.466455
  C      -4.808268     -5.012552      6.948530
  C      -3.338713     -5.239858      6.577979
  C      -2.438843     -4.220806      7.311457
  C      -0.949757     -4.394488      7.165309
  C      -0.326016     -5.645056      7.297363
  C       1.055397     -5.787649      7.189401
  C       1.862524     -4.660488      6.968650
  S       3.612502     -4.724985      6.726896
  C       4.066350     -6.345104      7.298698
  C       3.902366     -6.715628      8.641553
  C       4.328625     -7.972116      9.067511
  C       4.938714     -8.852596      8.167613
  C       5.113629     -8.476102      6.835123
  C       4.671048     -7.226500      6.394223
  C       1.254555     -3.399918      6.854164
  C      -0.129092     -3.280192      6.940608
  H      -4.543853     -0.989792      2.815478
  H      -3.906660     -0.091160      1.423021
  H      -4.947825     -1.507548      1.158695
  H      -2.587358     -2.014256      0.691035
  H      -2.081556     -1.155521      3.577647
  H      -1.509242     -0.377040      2.087279
  H      -1.170611     -3.290955      4.317427
  H       0.749477     -4.881289      4.316529
  H       5.678895     -5.643530      1.843590
  H       7.760025     -4.388292      2.344507
  H       7.653538     -2.228554      3.589853
  H       5.446731     -1.355874      4.354917
  H       3.370715     -2.627753      3.898292
  H       2.319714     -2.947023      0.802240
  H       0.415920     -1.352721      0.826905
  H      -8.918659     -3.934625      5.085612
  H      -7.713790     -5.185490      5.468616
  H      -8.630479     -5.257291      3.941612
  H      -6.693889     -3.023366      4.773324
  H      -6.857312     -2.058198      2.634004
  H      -8.495689     -2.270603      3.282918
  H      -6.115510     -3.217290      0.643477
  H      -6.660067     -4.574444     -1.355483
  H     -11.334608     -7.183666     -3.249705
  H     -12.658785     -9.184309     -2.599529
  H     -12.080863    -10.448020     -0.529586
  H     -10.146326     -9.718641      0.863117
  H      -8.789957     -7.753077      0.186698
  H     -10.590950     -5.330985      0.247431
  H     -10.030517     -3.995866      2.248558
  H      -5.453572     -5.739741      6.438278
  H      -5.145207     -4.002512      6.678664
  H      -4.935487     -5.130393      8.033720
  H      -3.072930     -6.247856      6.937812
  H      -2.710388     -4.305674      8.379110
  H      -2.717329     -3.201236      7.006963
  H      -0.926224     -6.537332      7.489751
  H       1.508709     -6.774418      7.283423
  H       3.445909     -6.017643      9.344697
  H       4.198729     -8.259609     10.112121
  H       5.281014     -9.830503      8.509160
  H       5.588878     -9.159388      6.129633
  H       4.786059     -6.931894      5.350290
  H       1.871583     -2.516153      6.679146
  H      -0.584810     -2.292805      6.835911
  N      -4.157261     -2.511699      4.775986
  N      -4.092314     -1.494640      5.463610
  H      -5.016183     -1.071127      5.676940
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.481677685659
  N      -3.109683     -3.389260      2.188152
  C      -2.760027     -4.324069      1.115284
  C      -2.648746     -5.727874      1.662362
  N      -3.733478     -5.962797      2.646724
  C      -5.050206     -6.197744      1.996531
  C      -6.174231     -5.808681      2.939605
  N      -5.896506     -4.497280      3.552188
  Mo     -4.016022     -4.038738      3.821017
  N      -3.142690     -5.224196      5.166748
  C      -2.460513     -6.418144      4.660098
  C      -3.351292     -7.039658      3.594304
  H      -2.281468     -7.141759      5.468295
  H      -1.471422     -6.154643      4.247491
  H      -4.268274     -7.420789      4.063922
  H      -2.858762     -7.868029      3.057723
  H      -7.109994     -5.782690      2.362489
  H      -6.305402     -6.569378      3.731359
  H      -5.097462     -5.554009      1.108437
  H      -5.137949     -7.247268      1.669631
  H      -1.788372     -4.036995      0.679957
  H      -3.506350     -4.254851      0.299753
  H      -1.694313     -5.821607      2.197481
  H      -2.678061     -6.488935      0.865219
  C      -4.127363     -1.108865      1.804753
  C      -2.878448     -1.986599      1.770420
  C      -1.719036     -1.356135      2.581336
  C      -0.502594     -2.235733      2.602280
  C      -0.379342     -3.219892      3.588968
  C       0.681762     -4.123249      3.584014
  C       1.652863     -4.048986      2.578403
  S       2.974942     -5.238352      2.553953
  C       4.409187     -4.236905      2.868311
  C       5.645864     -4.734883      2.430256
  C       6.815685     -4.024061      2.698387
  C       6.763275     -2.810905      3.390218
  C       5.529250     -2.317527      3.821448
  C       4.354086     -3.026642      3.572836
  C       1.552518     -3.057860      1.590068
  C       0.486192     -2.160175      1.608823
  C      -8.147535     -4.586339      4.642561
  C      -7.073289     -3.718836      3.985437
  C      -7.629504     -2.821848      2.841619
  C      -8.007533     -3.554288      1.584836
  C      -7.085418     -3.697487      0.539478
  C      -7.371768     -4.474505     -0.581494
  C      -8.615144     -5.111265     -0.695877
  S      -8.946199     -6.034364     -2.173497
  C      -9.948400     -7.385714     -1.597035
  C     -11.035980     -7.778437     -2.387641
  C     -11.799707     -8.888065     -2.018669
  C     -11.498350     -9.594900     -0.853458
  C     -10.416564     -9.195463     -0.061451
  C      -9.633890     -8.104065     -0.433889
  C      -9.571325     -4.930723      0.315992
  C      -9.263297     -4.167868      1.438984
  C      -4.832551     -4.946558      6.984519
  C      -3.362181     -5.186640      6.626003
  C      -2.464441     -4.154454      7.344790
  C      -0.974198     -4.329600      7.211125
  C      -0.347727     -5.577849      7.350660
  C       1.034524     -5.718726      7.243590
  C       1.839271     -4.591710      7.013822
  S       3.588997     -4.651437      6.768521
  C       4.025649     -6.312763      7.225853
  C       3.961001     -6.734671      8.561704
  C       4.363969     -8.026187      8.897575
  C       4.850757     -8.891129      7.911553
  C       4.925419     -8.464561      6.584480
  C       4.506138     -7.178136      6.235704
  C       1.229184     -3.332120      6.897696
  C      -0.154250     -3.214330      6.985120
  H      -4.515608     -0.989781      2.823306
  H      -3.884053     -0.109809      1.416141
  H      -4.920797     -1.534110      1.175781
  H      -2.547898     -2.033425      0.718680
  H      -2.068124     -1.165843      3.607595
  H      -1.488864     -0.382692      2.122095
  H      -1.130163     -3.265549      4.379316
  H       0.781935     -4.863844      4.377368
  H       5.686973     -5.671355      1.870490
  H       7.772979     -4.417176      2.351889
  H       7.678597     -2.252520      3.590264
  H       5.478345     -1.374225      4.368285
  H       3.397128     -2.644173      3.929637
  H       2.315256     -2.993862      0.812741
  H       0.415855     -1.392541      0.834020
  H      -8.931224     -3.939130      5.059668
  H      -7.720465     -5.177303      5.464818
  H      -8.627808     -5.273506      3.933441
  H      -6.706053     -3.021511      4.753152
  H      -6.859471     -2.072022      2.609410
  H      -8.502286     -2.285039      3.246734
  H      -6.109060     -3.215981      0.619508
  H      -6.627393     -4.594235     -1.371262
  H     -11.285114     -7.209797     -3.285011
  H     -12.644313     -9.189449     -2.640332
  H     -12.103662    -10.453816     -0.560669
  H     -10.172203     -9.747456      0.848035
  H      -8.781168     -7.802852      0.177071
  H     -10.554817     -5.392157      0.221748
  H     -10.019013     -4.038501      2.216966
  H      -5.479424     -5.674116      6.476625
  H      -5.161665     -3.936007      6.706357
  H      -4.967209     -5.056243      8.069749
  H      -3.102299     -6.188676      7.006069
  H      -2.741755     -4.215549      8.412800
  H      -2.741858     -3.142119      7.015567
  H      -0.945904     -6.470387      7.547742
  H       1.489502     -6.704585      7.342399
  H       3.599307     -6.048797      9.329161
  H       4.312563     -8.354228      9.937099
  H       5.175998     -9.896979      8.181515
  H       5.304571     -9.136133      5.812556
  H       4.542109     -6.842094      5.198392
  H       1.844053     -2.447850      6.716780
  H      -0.611481     -2.228126      6.874784
  N      -4.176093     -2.496792      4.783881
  N      -4.119801     -1.473810      5.462325
  H      -5.049587     -1.060512      5.675585
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.482216717404
  N      -3.078604     -3.397626      2.215730
  C      -2.717558     -4.347256      1.161734
  C      -2.616364     -5.742553      1.730993
  N      -3.717625     -5.962565      2.700906
  C      -5.022623     -6.207551      2.031170
  C      -6.161564     -5.805553      2.949079
  N      -5.892156     -4.488403      3.549859
  Mo     -4.014298     -4.026425      3.842345
  N      -3.163191     -5.191250      5.223184
  C      -2.476790     -6.392503      4.741585
  C      -3.352789     -7.025921      3.670305
  H      -2.313650     -7.105858      5.562231
  H      -1.480020     -6.136838      4.342587
  H      -4.277288     -7.397590      4.133018
  H      -2.855373     -7.863816      3.153058
  H      -7.088199     -5.784360      2.357267
  H      -6.306730     -6.556394      3.748245
  H      -5.056513     -5.576684      1.133055
  H      -5.101660     -7.262073      1.718378
  H      -1.741012     -4.067291      0.732897
  H      -3.454962     -4.289600      0.336590
  H      -1.670670     -5.830745      2.282302
  H      -2.636312     -6.515048      0.944485
  C      -4.084491     -1.116618      1.799794
  C      -2.838063     -1.999229      1.788317
  C      -1.687229     -1.365955      2.609075
  C      -0.472589     -2.247804      2.637579
  C      -0.345885     -3.215400      3.639776
  C       0.711901     -4.122974      3.642592
  C       1.675720     -4.070409      2.628898
  S       2.995626     -5.263896      2.613089
  C       4.432952     -4.260825      2.911689
  C       5.667090     -4.762451      2.470328
  C       6.838352     -4.048427      2.723580
  C       6.789951     -2.828633      3.404256
  C       5.558728     -2.332148      3.839693
  C       4.382022     -3.044339      3.605870
  C       1.571157     -3.096574      1.623992
  C       0.508520     -2.193824      1.634988
  C      -8.146274     -4.571255      4.631306
  C      -7.072350     -3.708287      3.967719
  C      -7.626154     -2.822690      2.813015
  C      -7.997092     -3.565382      1.560317
  C      -7.073669     -3.703601      0.514839
  C      -7.349869     -4.492362     -0.600643
  C      -8.584718     -5.146964     -0.709965
  S      -8.898623     -6.085716     -2.181123
  C      -9.897502     -7.438507     -1.602685
  C     -10.990344     -7.829772     -2.386749
  C     -11.750720     -8.941135     -2.015184
  C     -11.440205     -9.650752     -0.853961
  C     -10.353237     -9.252606     -0.068234
  C      -9.574098     -8.159521     -0.443480
  C      -9.543230     -4.971059      0.300699
  C      -9.245190     -4.195645      1.418113
  C      -4.874074     -4.873531      7.015696
  C      -3.401003     -5.125933      6.677721
  C      -2.508518     -4.080215      7.384458
  C      -1.017160     -4.260033      7.269305
  C      -0.391147     -5.506393      7.423268
  C       0.991850     -5.649370      7.321057
  C       1.796999     -4.525808      7.077774
  S       3.546512     -4.584422      6.832029
  C       3.954949     -6.289005      7.131718
  C       3.998284     -6.795890      8.438103
  C       4.368747     -8.123537      8.651083
  C       4.712622     -8.939994      7.568514
  C       4.677638     -8.429586      6.269216
  C       4.292709     -7.105146      6.045555
  C       1.188347     -3.266100      6.952653
  C      -0.194663     -3.146418      7.038841
  H      -4.475204     -0.981698      2.815404
  H      -3.838056     -0.124031      1.397446
  H      -4.877120     -1.549522      1.175285
  H      -2.492699     -2.056750      0.741797
  H      -2.045484     -1.175181      3.631974
  H      -1.453237     -0.391982      2.152349
  H      -1.088479     -3.242030      4.439213
  H       0.813239     -4.850672      4.447169
  H       5.705244     -5.704076      1.918895
  H       7.793532     -4.444438      2.374416
  H       7.706373     -2.267877      3.592606
  H       5.510958     -1.383943      4.378400
  H       3.427437     -2.659695      3.966964
  H       2.328411     -3.049184      0.840104
  H       0.434987     -1.439745      0.847254
  H      -8.934424     -3.922269      5.037457
  H      -7.719534     -5.149269      5.463158
  H      -8.621598     -5.270379      3.930369
  H      -6.708942     -3.002523      4.729620
  H      -6.855741     -2.073532      2.579316
  H      -8.501249     -2.283227      3.209581
  H      -6.104463     -3.206134      0.589270
  H      -6.604196     -4.607529     -1.390042
  H     -11.246089     -7.259052     -3.280964
  H     -12.599362     -9.241906     -2.631699
  H     -12.042462    -10.511244     -0.559266
  H     -10.102182     -9.806989      0.838013
  H      -8.717456     -7.858333      0.161795
  H     -10.520998     -5.445232      0.209898
  H     -10.003132     -4.069986      2.194596
  H      -5.519088     -5.605539      6.511673
  H      -5.195746     -3.864833      6.722108
  H      -5.021103     -4.969002      8.100689
  H      -3.148651     -6.121195      7.080173
  H      -2.796186     -4.114232      8.450934
  H      -2.782388     -3.076419      7.026429
  H      -0.989819     -6.396598      7.628811
  H       1.446113     -6.634646      7.431742
  H       3.745786     -6.147082      9.278172
  H       4.402648     -8.518688      9.667743
  H       5.013078     -9.974725      7.740830
  H       4.946329     -9.063795      5.422807
  H       4.244060     -6.700732      5.033395
  H       1.803299     -2.384200      6.759567
  H      -0.651078     -2.161081      6.916808
  N      -4.187374     -2.471470      4.787590
  N      -4.142923     -1.439222      5.453946
  H      -5.079853     -1.035934      5.658839
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.482650277058
  N      -3.056931     -3.419653      2.226513
  C      -2.689635     -4.370499      1.175729
  C      -2.591197     -5.764364      1.749772
  N      -3.700435     -5.982760      2.712402
  C      -5.000777     -6.228756      2.032190
  C      -6.146919     -5.825663      2.940724
  N      -5.880550     -4.509142      3.543888
  Mo     -4.004198     -4.047083      3.847643
  N      -3.165340     -5.208322      5.240254
  C      -2.474152     -6.409838      4.765671
  C      -3.342775     -7.044106      3.688074
  H      -2.319231     -7.122669      5.588481
  H      -1.473491     -6.155700      4.375720
  H      -4.270267     -7.414131      4.146028
  H      -2.842433     -7.884252      3.177425
  H      -7.069022     -5.803365      2.341690
  H      -6.299356     -6.577456      3.737682
  H      -5.028169     -5.600567      1.131803
  H      -5.076891     -7.283969      1.721089
  H      -1.711397     -4.092059      0.749981
  H      -3.422716     -4.315819      0.346556
  H      -1.649378     -5.851689      2.307762
  H      -2.605481     -6.538594      0.964915
  C      -4.057086     -1.134670      1.812073
  C      -2.812304     -2.019569      1.804079
  C      -1.663517     -1.391284      2.632132
  C      -0.448020     -2.272776      2.651373
  C      -0.311681     -3.239212      3.653542
  C       0.744876     -4.149117      3.645315
  C       1.695910     -4.100153      2.619598
  S       3.013507     -5.296063      2.585375
  C       4.450329     -4.300799      2.914397
  C       5.689984     -4.805515      2.492880
  C       6.860002     -4.100129      2.775145
  C       6.804391     -2.884906      3.463381
  C       5.567516     -2.385184      3.878957
  C       4.391890     -3.089951      3.618166
  C       1.582305     -3.126155      1.615744
  C       0.521730     -2.221452      1.637735
  C      -8.134105     -4.593900      4.624431
  C      -7.061520     -3.729373      3.960337
  C      -7.615301     -2.846431      2.803942
  C      -7.981821     -3.592714      1.552041
  C      -7.057102     -3.726897      0.506590
  C      -7.327295     -4.520608     -0.607220
  C      -8.558033     -5.183828     -0.715462
  S      -8.862397     -6.127297     -2.184996
  C      -9.928429     -7.433957     -1.621160
  C     -11.012432     -7.794361     -2.431979
  C     -11.824244     -8.871979     -2.069316
  C     -11.573799     -9.577130     -0.890922
  C     -10.495930     -9.209067     -0.078242
  C      -9.665858     -8.150713     -0.443947
  C      -9.517436     -5.012791      0.294992
  C      -9.224926     -4.233018      1.410949
  C      -4.893492     -4.900804      7.017436
  C      -3.414906     -5.136500      6.692252
  C      -2.541824     -4.073873      7.397863
  C      -1.047015     -4.230281      7.292116
  C      -0.400702     -5.465406      7.448506
  C       0.985816     -5.584907      7.358136
  C       1.772885     -4.448366      7.118154
  S       3.526959     -4.468049      6.902117
  C       3.956741     -6.179933      7.126440
  C       4.111901     -6.711673      8.413940
  C       4.491987     -8.045453      8.568220
  C       4.731460     -8.841966      7.443854
  C       4.584443     -8.306455      6.162175
  C       4.192524     -6.975445      5.998728
  C       1.143489     -3.198813      6.987117
  C      -0.241465     -3.102261      7.067556
  H      -4.444977     -0.994340      2.828038
  H      -3.809200     -0.144147      1.405598
  H      -4.852013     -1.567812      1.190980
  H      -2.461276     -2.075314      0.759240
  H      -2.023121     -1.211409      3.656512
  H      -1.431171     -0.411726      2.186535
  H      -1.041557     -3.259230      4.464835
  H       0.853264     -4.875796      4.449849
  H       5.734188     -5.743347      1.935423
  H       7.819832     -4.498868      2.442136
  H       7.719917     -2.330441      3.673686
  H       5.514221     -1.441105      4.424406
  H       3.432766     -2.704759      3.967055
  H       2.330680     -3.080878      0.823165
  H       0.440340     -1.468608      0.849557
  H      -8.925247     -3.946664      5.027923
  H      -7.706785     -5.167996      5.458734
  H      -8.606184     -5.297193      3.925266
  H      -6.700208     -3.022230      4.721813
  H      -6.845032     -2.096714      2.570959
  H      -8.491231     -2.306751      3.198231
  H      -6.091865     -3.221159      0.579157
  H      -6.580863     -4.632440     -1.396440
  H     -11.220866     -7.226337     -3.340068
  H     -12.665477     -9.149381     -2.706662
  H     -12.215791    -10.411067     -0.603689
  H     -10.292210     -9.760393      0.841677
  H      -8.816192     -7.873013      0.182138
  H     -10.491873     -5.494216      0.205429
  H      -9.984135     -4.111499      2.186948
  H      -5.525974     -5.641775      6.510479
  H      -5.225636     -3.896519      6.720811
  H      -5.047603     -4.996756      8.101442
  H      -3.153063     -6.126228      7.102562
  H      -2.835096     -4.101676      8.462774
  H      -2.829662     -3.077948      7.028464
  H      -0.985041     -6.365366      7.653224
  H       1.455908     -6.561823      7.476123
  H       3.937706     -6.077299      9.284399
  H       4.613267     -8.461045      9.569939
  H       5.039391     -9.881387      7.568920
  H       4.773441     -8.925407      5.283427
  H       4.058646     -6.549406      5.003324
  H       1.744053     -2.307165      6.792727
  H      -0.714028     -2.124776      6.942724
  N      -4.183699     -2.494252      4.791578
  N      -4.147490     -1.459610      5.457244
  H      -5.088505     -1.072956      5.673004
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.482988038243
  N      -3.048904     -3.419745      2.236810
  C      -2.678359     -4.370293      1.185412
  C      -2.582569     -5.764716      1.761956
  N      -3.697107     -5.981057      2.720780
  C      -4.996525     -6.222487      2.034530
  C      -6.145305     -5.817757      2.940297
  N      -5.876405     -4.502820      3.547094
  Mo     -4.000094     -4.045892      3.855426
  N      -3.174940     -5.208530      5.253837
  C      -2.482699     -6.412349      4.783836
  C      -3.347209     -7.043576      3.699925
  H      -2.336238     -7.126789      5.607029
  H      -1.478293     -6.162745      4.401008
  H      -4.277472     -7.410878      4.154049
  H      -2.846469     -7.886508      3.194591
  H      -7.065031     -5.792533      2.337913
  H      -6.302830     -6.572768      3.733029
  H      -5.018843     -5.596010      1.132893
  H      -5.076207     -7.277348      1.723213
  H      -1.698741     -4.095300      0.760748
  H      -3.407833     -4.316456      0.353456
  H      -1.642863     -5.853295      2.323159
  H      -2.593268     -6.539061      0.977303
  C      -4.036791     -1.126926      1.832780
  C      -2.796949     -2.017972      1.822097
  C      -1.644639     -1.399804      2.653149
  C      -0.429607     -2.282706      2.656491
  C      -0.277288     -3.250179      3.656636
  C       0.780479     -4.162725      3.628500
  C       1.707675     -4.114845      2.578835
  S       3.021304     -5.312716      2.496687
  C       4.461675     -4.333058      2.862891
  C       5.705885     -4.851413      2.472750
  C       6.877157     -4.163968      2.793769
  C       6.817325     -2.951871      3.486552
  C       5.575768     -2.438089      3.869892
  C       4.398894     -3.126326      3.573279
  C       1.575483     -3.138565      1.579885
  C       0.519453     -2.231783      1.624825
  C      -8.125898     -4.589864      4.633276
  C      -7.055790     -3.722011      3.968713
  C      -7.613945     -2.835843      2.816713
  C      -7.985189     -3.578334      1.563619
  C      -7.069316     -3.697833      0.508137
  C      -7.343835     -4.485657     -0.609025
  C      -8.570065     -5.159435     -0.709694
  S      -8.877476     -6.093078     -2.184593
  C      -9.896901     -7.435137     -1.618029
  C     -11.014650     -7.784269     -2.386934
  C     -11.790648     -8.888104     -2.024425
  C     -11.470293     -9.631017     -0.886987
  C     -10.358490     -9.274639     -0.115925
  C      -9.564195     -8.189937     -0.483209
  C      -9.520033     -5.003930      0.311601
  C      -9.223617     -4.228347      1.429408
  C      -4.911992     -4.914137      7.024145
  C      -3.429474     -5.131367      6.704332
  C      -2.571324     -4.054701      7.403360
  C      -1.076925     -4.200590      7.293121
  C      -0.425761     -5.430615      7.453927
  C       0.961138     -5.542609      7.375491
  C       1.743123     -4.405192      7.134973
  S       3.502544     -4.412625      6.979460
  C       3.914929     -6.138593      7.133285
  C       4.099697     -6.707273      8.400235
  C       4.458095     -8.052498      8.506970
  C       4.641675     -8.822571      7.354988
  C       4.463997     -8.250079      6.092949
  C       4.098980     -6.906935      5.977381
  C       1.108541     -3.159217      6.985162
  C      -0.276972     -3.068884      7.062144
  H      -4.418213     -0.979068      2.850075
  H      -3.783695     -0.139522      1.421746
  H      -4.837393     -1.556131      1.216738
  H      -2.444821     -2.070755      0.777308
  H      -1.999751     -1.232132      3.681165
  H      -1.414493     -0.414615      2.219278
  H      -0.989834     -3.261589      4.484088
  H       0.904064     -4.890427      4.432666
  H       5.753789     -5.787265      1.912421
  H       7.840806     -4.574118      2.486942
  H       7.733611     -2.410930      3.726516
  H       5.519338     -1.496964      4.419935
  H       3.436261     -2.732904      3.901555
  H       2.306397     -3.094663      0.771086
  H       0.423556     -1.478979      0.838298
  H      -8.918014     -3.945356      5.039407
  H      -7.696272     -5.164338      5.465925
  H      -8.597175     -5.293566      3.933979
  H      -6.694248     -3.016915      4.731635
  H      -6.844530     -2.085325      2.583175
  H      -8.487328     -2.296617      3.216781
  H      -6.108226     -3.183452      0.574242
  H      -6.604851     -4.585043     -1.406814
  H     -11.276818     -7.187577     -3.261989
  H     -12.658464     -9.156630     -2.629012
  H     -12.083901    -10.485966     -0.599625
  H     -10.100109     -9.855867      0.771198
  H      -8.687612     -7.921389      0.108521
  H     -10.491255     -5.492809      0.228767
  H      -9.976829     -4.118694      2.212977
  H      -5.533226     -5.665267      6.518244
  H      -5.257314     -3.915470      6.724031
  H      -5.067707     -5.009002      8.108045
  H      -3.155561     -6.115690      7.120218
  H      -2.864069     -4.073757      8.468185
  H      -2.868632     -3.064940      7.025250
  H      -1.005831     -6.332206      7.664185
  H       1.435570     -6.514272      7.507156
  H       3.963737     -6.092838      9.291446
  H       4.602573     -8.497916      9.492551
  H       4.931473     -9.871074      7.442170
  H       4.612396     -8.848744      5.192547
  H       3.945916     -6.449538      4.999422
  H       1.705225     -2.266691      6.784135
  H      -0.754931     -2.094751      6.930849
  N      -4.181678     -2.496382      4.801317
  N      -4.153792     -1.458961      5.467360
  H      -5.097869     -1.093573      5.700152
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.483388323567
  N      -3.047513     -3.413418      2.260711
  C      -2.676715     -4.364527      1.209805
  C      -2.583840     -5.758566      1.785695
  N      -3.701611     -5.971691      2.740065
  C      -4.996777     -6.218798      2.049021
  C      -6.151768     -5.815541      2.948048
  N      -5.888827     -4.497816      3.552958
  Mo     -4.015699     -4.035086      3.870205
  N      -3.184110     -5.190286      5.268926
  C      -2.490852     -6.395043      4.802939
  C      -3.353277     -7.030914      3.721149
  H      -2.344531     -7.107432      5.627833
  H      -1.486364     -6.144472      4.420634
  H      -4.285252     -7.395874      4.173648
  H      -2.851562     -7.874830      3.218364
  H      -7.067288     -5.793671      2.339468
  H      -6.313003     -6.568072      3.741940
  H      -5.014992     -5.592243      1.147370
  H      -5.071858     -7.274090      1.738372
  H      -1.695545     -4.090227      0.787954
  H      -3.404661     -4.308737      0.377134
  H      -1.646535     -5.846862      2.351041
  H      -2.591989     -6.533513      1.001668
  C      -4.038029     -1.125852      1.847532
  C      -2.797307     -2.015031      1.838767
  C      -1.645302     -1.395958      2.668285
  C      -0.430792     -2.278430      2.668411
  C      -0.268071     -3.233173      3.678291
  C       0.782126     -4.151233      3.644281
  C       1.694296     -4.121421      2.582812
  S       2.992853     -5.334649      2.498782
  C       4.449395     -4.389643      2.889229
  C       5.684008     -4.940067      2.513950
  C       6.867661     -4.282919      2.848408
  C       6.831317     -3.070534      3.542484
  C       5.599308     -2.524990      3.911029
  C       4.408663     -3.181114      3.597859
  C       1.555776     -3.156581      1.573657
  C       0.504434     -2.243634      1.622465
  C      -8.150893     -4.584177      4.617682
  C      -7.074960     -3.718659      3.960006
  C      -7.620433     -2.841181      2.795216
  C      -7.977189     -3.592441      1.543147
  C      -7.051671     -3.716040      0.497351
  C      -7.313571     -4.511843     -0.616383
  C      -8.536665     -5.190066     -0.724306
  S      -8.828261     -6.133590     -2.196732
  C      -9.872067     -7.459828     -1.636084
  C     -10.989251     -7.795842     -2.410971
  C     -11.782223     -8.888190     -2.050573
  C     -11.479175     -9.632001     -0.909285
  C     -10.367471     -9.288729     -0.132164
  C      -9.556503     -8.216198     -0.497592
  C      -9.496770     -5.029967      0.286632
  C      -9.212813     -4.245832      1.401524
  C      -4.920003     -4.903831      7.041740
  C      -3.437096     -5.117739      6.721140
  C      -2.579857     -4.045267      7.427593
  C      -1.083600     -4.182002      7.321962
  C      -0.421965     -5.408917      7.470468
  C       0.967503     -5.506803      7.396885
  C       1.739843     -4.358279      7.174156
  S       3.501682     -4.343299      7.035251
  C       3.929412     -6.071614      7.105814
  C       4.227021     -6.668345      8.337481
  C       4.592334     -8.014942      8.380862
  C       4.668232     -8.758931      7.200102
  C       4.375875     -8.158893      5.972887
  C       4.004495     -6.813622      5.920964
  C       1.092806     -3.117784      7.035566
  C      -0.293157     -3.041345      7.108052
  H      -4.415295     -0.963677      2.864110
  H      -3.787899     -0.144565      1.419920
  H      -4.840981     -1.566283      1.242031
  H      -2.446610     -2.071791      0.793736
  H      -1.999009     -1.232514      3.697549
  H      -1.416905     -0.410372      2.234580
  H      -0.967537     -3.236478      4.515374
  H       0.911607     -4.872565      4.452219
  H       5.714653     -5.877356      1.954766
  H       7.823854     -4.717954      2.553031
  H       7.758381     -2.554010      3.794289
  H       5.560543     -1.582669      4.460413
  H       3.453222     -2.760764      3.911372
  H       2.275513     -3.127994      0.754280
  H       0.401029     -1.499632      0.828521
  H      -8.950261     -3.939004      5.007570
  H      -7.730624     -5.150805      5.460287
  H      -8.609690     -5.294616      3.917394
  H      -6.722575     -3.007665      4.721649
  H      -6.849295     -2.091716      2.564173
  H      -8.499208     -2.300601      3.181798
  H      -6.093172     -3.198371      0.568285
  H      -6.566980     -4.613383     -1.406699
  H     -11.237390     -7.197867     -3.289157
  H     -12.649690     -9.146724     -2.659886
  H     -12.106157    -10.477718     -0.623635
  H     -10.122306     -9.871294      0.757760
  H      -8.679486     -7.958252      0.098357
  H     -10.465992     -5.521541      0.198125
  H      -9.973798     -4.132666      2.176885
  H      -5.540530     -5.648650      6.526005
  H      -5.264060     -3.901741      6.751171
  H      -5.077284     -5.010510      8.124448
  H      -3.163419     -6.103634      7.132730
  H      -2.875401     -4.073613      8.491798
  H      -2.876467     -3.053079      7.057596
  H      -0.994524     -6.319226      7.662836
  H       1.450666     -6.476553      7.515520
  H       4.171385     -6.074684      9.251052
  H       4.825701     -8.482149      9.338902
  H       4.962814     -9.809015      7.237085
  H       4.439538     -8.737643      5.049859
  H       3.762685     -6.334193      4.970790
  H       1.681755     -2.217247      6.849821
  H      -0.779382     -2.070176      6.985970
  N      -4.206000     -2.484895      4.810115
  N      -4.179700     -1.448090      5.472120
  H      -5.123280     -1.098789      5.731634
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.483533409530
  N      -3.070457     -3.397915      2.244145
  C      -2.699336     -4.333324      1.179701
  C      -2.594045     -5.733983      1.736990
  N      -3.701506     -5.964697      2.696774
  C      -5.002118     -6.204543      2.015531
  C      -6.150305     -5.820016      2.932182
  N      -5.888580     -4.510726      3.554847
  Mo     -4.015920     -4.043395      3.857379
  N      -3.168037     -5.213863      5.230022
  C      -2.473765     -6.408972      4.742358
  C      -3.340578     -7.035356      3.658435
  H      -2.317850     -7.132464      5.555875
  H      -1.473533     -6.149230      4.355110
  H      -4.267501     -7.412481      4.111173
  H      -2.836634     -7.868726      3.140572
  H      -7.070268     -5.793209      2.330920
  H      -6.301931     -6.586077      3.714649
  H      -5.029728     -5.564745      1.123718
  H      -5.079894     -7.255091      1.689522
  H      -1.721399     -4.048579      0.757090
  H      -3.431242     -4.271139      0.351297
  H      -1.652026     -5.822896      2.294314
  H      -2.601725     -6.499090      0.943305
  C      -4.061244     -1.103882      1.864374
  C      -2.822644     -1.994875      1.834818
  C      -1.660244     -1.386241      2.657566
  C      -0.444545     -2.266924      2.631450
  C      -0.266508     -3.228191      3.630666
  C       0.779431     -4.146123      3.573286
  C       1.673844     -4.111869      2.500061
  S       2.957219     -5.337496      2.391693
  C       4.422027     -4.447770      2.868430
  C       5.650868     -5.045015      2.553529
  C       6.838986     -4.439496      2.957483
  C       6.814409     -3.232874      3.662119
  C       5.587898     -2.639982      3.968684
  C       4.390555     -3.243357      3.584001
  C       1.525388     -3.138675      1.500215
  C       0.475591     -2.223920      1.571673
  C      -8.147930     -4.621561      4.626200
  C      -7.077598     -3.743688      3.975995
  C      -7.630605     -2.860731      2.819595
  C      -7.988055     -3.604433      1.562651
  C      -7.065356     -3.719403      0.513651
  C      -7.331252     -4.504269     -0.606580
  C      -8.554837     -5.181014     -0.717550
  S      -8.852771     -6.110162     -2.198685
  C      -9.922034     -7.422732     -1.652850
  C     -11.034340     -7.744304     -2.440338
  C     -11.845611     -8.825818     -2.088800
  C     -11.565701     -9.572841     -0.944013
  C     -10.458924     -9.243779     -0.154218
  C      -9.630090     -8.182380     -0.510737
  C      -9.510428     -5.032685      0.298923
  C      -9.222900     -4.258637      1.419898
  C      -4.898312     -4.996074      7.016167
  C      -3.412422     -5.174710      6.686025
  C      -2.570758     -4.104446      7.412901
  C      -1.071198     -4.210594      7.305016
  C      -0.382060     -5.424769      7.444040
  C       1.010928     -5.488945      7.376208
  C       1.756621     -4.319302      7.167686
  S       3.520101     -4.257528      7.052263
  C       4.001737     -5.969258      7.172014
  C       4.427687     -6.487660      8.400800
  C       4.838229     -7.819384      8.481972
  C       4.824266     -8.627673      7.342418
  C       4.399070     -8.106002      6.117968
  C       3.988021     -6.775324      6.027058
  C       1.080150     -3.095269      7.030659
  C      -0.307014     -3.051354      7.100924
  H      -4.428269     -0.942696      2.884485
  H      -3.811628     -0.122123      1.437174
  H      -4.870753     -1.539681      1.264462
  H      -2.483631     -2.041267      0.785449
  H      -2.001060     -1.238211      3.693521
  H      -1.438114     -0.394957      2.233924
  H      -0.949369     -3.239406      4.478482
  H       0.918397     -4.873780      4.372387
  H       5.673824     -5.979517      1.989428
  H       7.791209     -4.911331      2.710132
  H       7.746496     -2.757659      3.969972
  H       5.557514     -1.701440      4.524740
  H       3.437618     -2.785146      3.848184
  H       2.233021     -3.106645      0.670707
  H       0.361890     -1.473363      0.785436
  H      -8.949927     -3.984585      5.023496
  H      -7.723997     -5.195469      5.461744
  H      -8.603105     -5.326082      3.918067
  H      -6.727992     -3.037771      4.743571
  H      -6.864228     -2.106173      2.590655
  H      -8.510808     -2.327328      3.213037
  H      -6.106292     -3.203708      0.586899
  H      -6.587596     -4.598330     -1.400427
  H     -11.263884     -7.143550     -3.321543
  H     -12.709062     -9.073211     -2.708162
  H     -12.206924    -10.410152     -0.665734
  H     -10.231593     -9.829243      0.738392
  H      -8.756417     -7.936719      0.094688
  H     -10.479140     -5.525038      0.210067
  H      -9.981076     -4.153964      2.198975
  H      -5.505639     -5.744992      6.491049
  H      -5.261993     -3.996989      6.738454
  H      -5.050181     -5.120049      8.097759
  H      -3.119027     -6.163700      7.075717
  H      -2.864050     -4.162268      8.476555
  H      -2.882707     -3.108403      7.068033
  H      -0.934266     -6.350439      7.621482
  H       1.517449     -6.449072      7.485126
  H       4.436823     -5.845807      9.282593
  H       5.173200     -8.225101      9.437783
  H       5.150720     -9.666717      7.408568
  H       4.393037     -8.734741      5.226057
  H       3.649314     -6.356581      5.076699
  H       1.648740     -2.180569      6.852198
  H      -0.815678     -2.091362      6.982822
  N      -4.212686     -2.505618      4.817731
  N      -4.195734     -1.475228      5.489151
  H      -5.139880     -1.157739      5.784923
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.483969325707
  N      -3.058317     -3.419080      2.264051
  C      -2.678987     -4.359102      1.207405
  C      -2.579471     -5.757252      1.772290
  N      -3.694579     -5.983550      2.724301
  C      -4.990810     -6.221635      2.034028
  C      -6.144445     -5.831169      2.940541
  N      -5.884862     -4.521930      3.562744
  Mo     -4.012990     -4.057769      3.875345
  N      -3.183435     -5.224639      5.262265
  C      -2.486526     -6.422330      4.784842
  C      -3.343607     -7.051044      3.693630
  H      -2.340401     -7.143433      5.602374
  H      -1.481833     -6.166169      4.406869
  H      -4.274534     -7.426603      4.139621
  H      -2.835334     -7.886858      3.183833
  H      -7.060137     -5.803486      2.332606
  H      -6.303491     -6.595772      3.723358
  H      -5.011002     -5.585925      1.138990
  H      -5.069155     -7.273425      1.711724
  H      -1.697744     -4.077018      0.791005
  H      -3.404450     -4.300706      0.372581
  H      -1.641879     -5.844639      2.337268
  H      -2.581537     -6.525987      0.981909
  C      -4.036283     -1.118297      1.882697
  C      -2.802517     -2.016376      1.855859
  C      -1.638784     -1.414325      2.681589
  C      -0.427183     -2.301329      2.652806
  C      -0.246347     -3.256776      3.657391
  C       0.794107     -4.181553      3.597376
  C       1.677909     -4.162273      2.514886
  S       2.946690     -5.402807      2.397374
  C       4.421113     -4.533773      2.883586
  C       5.642793     -5.154177      2.585078
  C       6.837227     -4.563249      2.992506
  C       6.826194     -3.349290      3.685229
  C       5.606926     -2.733678      3.974998
  C       4.402829     -3.321510      3.585774
  C       1.527228     -3.194101      1.510548
  C       0.484354     -2.271202      1.585259
  C      -8.148030     -4.630708      4.624371
  C      -7.074101     -3.753409      3.979313
  C      -7.621084     -2.865007      2.823956
  C      -7.978406     -3.601512      1.562903
  C      -7.053614     -3.713110      0.514897
  C      -7.319292     -4.490635     -0.610705
  C      -8.544624     -5.163511     -0.728108
  S      -8.839715     -6.083075     -2.215454
  C      -9.904247     -7.403260     -1.679201
  C     -11.027830     -7.709085     -2.457047
  C     -11.836469     -8.795195     -2.113120
  C     -11.542173     -9.562719     -0.985437
  C     -10.424059     -9.249461     -0.205116
  C      -9.598199     -8.183130     -0.554363
  C      -9.501832     -5.018771      0.287501
  C      -9.214647     -4.251836      1.413711
  C      -4.934977     -5.011575      7.028310
  C      -3.443835     -5.176864      6.715060
  C      -2.623495     -4.088612      7.438320
  C      -1.122192     -4.173099      7.339277
  C      -0.414108     -5.373830      7.496454
  C       0.980105     -5.416290      7.435444
  C       1.707530     -4.237645      7.213240
  S       3.470483     -4.143662      7.114574
  C       3.978230     -5.852274      7.131551
  C       4.500627     -6.406325      8.305981
  C       4.938128     -7.732719      8.307359
  C       4.850582     -8.500211      7.143532
  C       4.328117     -7.942625      5.973060
  C       3.895318     -6.616302      5.960325
  C       1.012113     -3.026468      7.057161
  C      -0.375785     -3.003922      7.122876
  H      -4.400034     -0.951376      2.903153
  H      -3.782089     -0.139168      1.452436
  H      -4.849240     -1.550896      1.285278
  H      -2.460408     -2.064459      0.807568
  H      -1.979864     -1.267446      3.717586
  H      -1.412303     -0.422252      2.261618
  H      -0.921719     -3.257441      4.512488
  H       0.933877     -4.905550      4.399492
  H       5.655570     -6.094786      2.030766
  H       7.783843     -5.052776      2.757916
  H       7.763235     -2.886124      3.996565
  H       5.586907     -1.789071      4.521297
  H       3.454982     -2.844675      3.836449
  H       2.227312     -3.172766      0.674332
  H       0.368688     -1.525479      0.794727
  H      -8.950094     -3.993120      5.020925
  H      -7.727421     -5.207031      5.460106
  H      -8.602911     -5.333227      3.913825
  H      -6.725893     -3.050295      4.750152
  H      -6.850804     -2.112728      2.600297
  H      -8.499656     -2.328485      3.216874
  H      -6.093104     -3.199976      0.593025
  H      -6.574259     -4.582291     -1.403683
  H     -11.268158     -7.092696     -3.324564
  H     -12.708725     -9.030366     -2.724956
  H     -12.181040    -10.403902     -0.713247
  H     -10.185796     -9.850940      0.673953
  H      -8.715849     -7.949360      0.043102
  H     -10.471683     -5.508200      0.194040
  H      -9.974504     -4.149646      2.191567
  H      -5.528440     -5.774801      6.507868
  H      -5.307103     -4.020531      6.733132
  H      -5.096578     -5.122440      8.109848
  H      -3.142228     -6.158650      7.116827
  H      -2.921663     -4.140848      8.500825
  H      -2.949073     -3.100360      7.082243
  H      -0.952018     -6.305765      7.684827
  H       1.501695     -6.365872      7.563394
  H       4.563298     -5.796344      9.207915
  H       5.348436     -8.166429      9.220567
  H       5.196036     -9.535284      7.147211
  H       4.267065     -8.538714      5.060919
  H       3.489473     -6.168458      5.050821
  H       1.566333     -2.105289      6.865579
  H      -0.899855     -2.054260      6.988814
  N      -4.217010     -2.516738      4.830655
  N      -4.211913     -1.481523      5.496743
  H      -5.158753     -1.187935      5.809693
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.484233396663
  N      -3.047469     -3.420300      2.277574
  C      -2.661689     -4.358707      1.220669
  C      -2.559972     -5.757535      1.784305
  N      -3.677451     -5.988545      2.732844
  C      -4.971449     -6.228371      2.038449
  C      -6.128888     -5.840289      2.940968
  N      -5.875383     -4.530528      3.566098
  Mo     -4.006233     -4.061621      3.884613
  N      -3.183736     -5.227737      5.273390
  C      -2.479482     -6.424044      4.800239
  C      -3.327406     -7.055769      3.703796
  H      -2.334585     -7.144579      5.618513
  H      -1.473791     -6.164228      4.427302
  H      -4.259402     -7.436184      4.143500
  H      -2.812240     -7.888800      3.196498
  H      -7.042390     -5.814897      2.329336
  H      -6.289149     -6.605599      3.722892
  H      -4.989611     -5.592659      1.143434
  H      -5.048136     -7.280059      1.715324
  H      -1.679802     -4.073228      0.808579
  H      -3.384380     -4.300736      0.383415
  H      -1.623648     -5.841985      2.352039
  H      -2.556241     -6.525617      0.993314
  C      -4.029993     -1.119953      1.908502
  C      -2.795657     -2.016675      1.871514
  C      -1.627975     -1.418165      2.693568
  C      -0.418553     -2.308956      2.662957
  C      -0.229876     -3.258806      3.673391
  C       0.806436     -4.190883      3.605504
  C       1.674855     -4.183613      2.507279
  S       2.927834     -5.437659      2.363129
  C       4.408136     -4.598915      2.884332
  C       5.623585     -5.243323      2.607496
  C       6.822142     -4.676092      3.037664
  C       6.821944     -3.463889      3.734123
  C       5.609652     -2.825357      4.001910
  C       4.401171     -3.387793      3.587263
  C       1.517176     -3.217215      1.502725
  C       0.481197     -2.288333      1.586209
  C      -8.144608     -4.649604      4.614312
  C      -7.069394     -3.766783      3.979310
  C      -7.612176     -2.873463      2.825778
  C      -7.969380     -3.604417      1.561557
  C      -7.043247     -3.715300      0.514536
  C      -7.309976     -4.487945     -0.614263
  C      -8.537579     -5.155997     -0.735637
  S      -8.835232     -6.070265     -2.225325
  C      -9.896092     -7.391883     -1.685457
  C     -11.038452     -7.680571     -2.442344
  C     -11.845904     -8.766615     -2.094985
  C     -11.531426     -9.551152     -0.984392
  C     -10.394177     -9.255183     -0.225025
  C      -9.569769     -8.188893     -0.578226
  C      -9.495927     -5.011533      0.279078
  C      -9.207774     -4.249634      1.408369
  C      -4.951640     -5.037299      7.026977
  C      -3.455999     -5.182345      6.724718
  C      -2.656749     -4.082927      7.450912
  C      -1.156445     -4.145073      7.343081
  C      -0.436548     -5.338865      7.493472
  C       0.956257     -5.366030      7.432821
  C       1.672149     -4.179370      7.219353
  S       3.435088     -4.071622      7.150685
  C       3.952823     -5.776404      7.113117
  C       4.521005     -6.346800      8.258267
  C       4.982379     -7.664767      8.216795
  C       4.872068     -8.409293      7.040427
  C       4.305649     -7.835005      5.898499
  C       3.851670     -6.516707      5.927341
  C       0.965070     -2.974317      7.065797
  C      -0.423884     -2.966862      7.128832
  H      -4.386743     -0.952418      2.931591
  H      -3.779448     -0.140786      1.476019
  H      -4.846743     -1.553126      1.316333
  H      -2.459756     -2.061452      0.821189
  H      -1.965376     -1.270173      3.730697
  H      -1.400293     -0.426825      2.272369
  H      -0.901084     -3.253392      4.533949
  H       0.951864     -4.914128      4.409416
  H       5.628362     -6.183560      2.052317
  H       7.763348     -5.183508      2.819190
  H       7.761800     -3.020067      4.064702
  H       5.597586     -1.881816      4.550432
  H       3.458788     -2.891269      3.819412
  H       2.206200     -3.203870      0.657140
  H       0.359966     -1.546079      0.793185
  H      -8.949760     -4.015081      5.009721
  H      -7.727619     -5.229739      5.449255
  H      -8.594811     -5.348953      3.897473
  H      -6.726963     -3.066544      4.755449
  H      -6.841121     -2.120532      2.605975
  H      -8.491057     -2.337667      3.219023
  H      -6.080320     -3.207044      0.596899
  H      -6.563730     -4.580309     -1.406112
  H     -11.294312     -7.050778     -3.295783
  H     -12.733042     -8.988241     -2.690404
  H     -12.169477    -10.392163     -0.709473
  H     -10.140165     -9.870085      0.640330
  H      -8.672519     -7.968797      0.002510
  H     -10.467127     -5.497936      0.182765
  H      -9.968176     -4.148128      2.185944
  H      -5.530571     -5.811769      6.506665
  H      -5.334584     -4.053624      6.720943
  H      -5.120220     -5.142583      8.107953
  H      -3.141725     -6.158747      7.129731
  H      -2.949690     -4.149377      8.514128
  H      -2.999954     -3.096740      7.105572
  H      -0.965055     -6.277285      7.677559
  H       1.487310     -6.308936      7.560812
  H       4.599547     -5.756841      9.172244
  H       5.427601     -8.110075      9.107854
  H       5.234753     -9.438059      7.010974
  H       4.229902     -8.410819      4.974362
  H       3.426066     -6.056820      5.034735
  H       1.510138     -2.046041      6.882158
  H      -0.958704     -2.022458      6.999500
  N      -4.223261     -2.524661      4.837453
  N      -4.232031     -1.487372      5.500643
  H      -5.177297     -1.220616      5.840296
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.484562556286
  N      -3.042930     -3.424822      2.283708
  C      -2.654286     -4.359905      1.224994
  C      -2.553152     -5.760774      1.783738
  N      -3.671753     -5.996422      2.729436
  C      -4.965226     -6.230228      2.032216
  C      -6.123401     -5.845313      2.934670
  N      -5.870300     -4.540695      3.570219
  Mo     -4.000723     -4.073777      3.889899
  N      -3.186072     -5.246590      5.276384
  C      -2.480220     -6.440702      4.799170
  C      -3.323891     -7.068014      3.696460
  H      -2.337040     -7.165076      5.614336
  H      -1.473602     -6.178751      4.430111
  H      -4.256751     -7.452816      4.130603
  H      -2.805310     -7.897473      3.186773
  H      -7.035805     -5.814370      2.321637
  H      -6.286301     -6.615459      3.711491
  H      -4.981656     -5.589624      1.140584
  H      -5.043444     -7.279989      1.703164
  H      -1.671870     -4.072216      0.815915
  H      -3.375594     -4.299072      0.386590
  H      -1.617348     -5.846566      2.352325
  H      -2.547663     -6.525828      0.989763
  C      -4.016748     -1.117849      1.931575
  C      -2.786659     -2.019895      1.884013
  C      -1.612939     -1.431622      2.705397
  C      -0.408628     -2.329186      2.664328
  C      -0.214999     -3.279168      3.673798
  C       0.809379     -4.222742      3.591318
  C       1.663449     -4.226030      2.481409
  S       2.896677     -5.497501      2.316745
  C       4.382449     -4.701092      2.886931
  C       5.586567     -5.380341      2.643709
  C       6.787424     -4.850608      3.112421
  C       6.802004     -3.642673      3.816783
  C       5.601602     -2.970812      4.052116
  C       4.389817     -3.494573      3.596664
  C       1.504118     -3.256590      1.480505
  C       0.478224     -2.317219      1.576962
  C      -8.140511     -4.672290      4.615588
  C      -7.065444     -3.782857      3.989829
  C      -7.608835     -2.880409      2.844005
  C      -7.965446     -3.601121      1.573691
  C      -7.039350     -3.702963      0.525493
  C      -7.306459     -4.465695     -0.610134
  C      -8.534038     -5.132861     -0.736844
  S      -8.832890     -6.035317     -2.233657
  C      -9.892463     -7.361416     -1.701531
  C     -11.041181     -7.640609     -2.452344
  C     -11.848184     -8.728403     -2.109015
  C     -11.526450     -9.524328     -1.008591
  C     -10.382417     -9.238284     -0.255568
  C      -9.558726     -8.170126     -0.604987
  C      -9.492146     -4.997498      0.279475
  C      -9.203795     -4.245310      1.415297
  C      -4.971069     -5.091525      7.016303
  C      -3.470845     -5.212455      6.726067
  C      -2.696593     -4.102394      7.462464
  C      -1.195142     -4.130914      7.355586
  C      -0.448641     -5.307685      7.513953
  C       0.944424     -5.302972      7.460733
  C       1.634174     -4.101087      7.244016
  S       3.395018     -3.952209      7.199934
  C       3.958742     -5.638980      7.105053
  C       4.639167     -6.193170      8.195491
  C       5.144537     -7.493020      8.106480
  C       4.963537     -8.237438      6.939252
  C       4.282604     -7.679820      5.852455
  C       3.786812     -6.379250      5.927022
  C       0.900510     -2.913929      7.078737
  C      -0.489050     -2.937564      7.137345
  H      -4.366332     -0.952255      2.957297
  H      -3.764680     -0.138287      1.500960
  H      -4.838610     -1.545385      1.342268
  H      -2.455527     -2.059855      0.831957
  H      -1.945836     -1.288487      3.744622
  H      -1.381200     -0.438982      2.289358
  H      -0.875207     -3.269699      4.542572
  H       0.955568     -4.948925      4.392310
  H       5.580511     -6.319138      2.086074
  H       7.719476     -5.384678      2.919518
  H       7.743960     -3.229095      4.179036
  H       5.599971     -2.031342      4.607707
  H       3.456032     -2.972014      3.805558
  H       2.182998     -3.249971      0.626644
  H       0.354339     -1.573998      0.785241
  H      -8.945492     -4.041437      5.017217
  H      -7.723848     -5.260991      5.444622
  H      -8.591132     -5.363933      3.891509
  H      -6.724499     -3.089082      4.772545
  H      -6.838821     -2.124383      2.630979
  H      -8.488724     -2.349380      3.241440
  H      -6.076269     -3.195500      0.612370
  H      -6.560527     -4.551158     -1.403078
  H     -11.302256     -7.002044     -3.297616
  H     -12.740421     -8.942524     -2.699573
  H     -12.164064    -10.366777     -0.737004
  H     -10.122674     -9.862403      0.601454
  H      -8.656235     -7.957820     -0.029662
  H     -10.463137     -5.483525      0.179363
  H      -9.963864     -4.150946      2.194139
  H      -5.533107     -5.878156      6.495742
  H      -5.366251     -4.116138      6.699270
  H      -5.147531     -5.192381      8.096358
  H      -3.143129     -6.184536      7.130428
  H      -2.987785     -4.186120      8.525048
  H      -3.061439     -3.120470      7.127670
  H      -0.956571     -6.256621      7.702119
  H       1.496771     -6.232105      7.599742
  H       4.769255     -5.606028      9.105459
  H       5.678009     -7.924375      8.954929
  H       5.359308     -9.252156      6.872884
  H       4.151411     -8.253790      4.933261
  H       3.281264     -5.933477      5.070495
  H       1.425081     -1.974736      6.890883
  H      -1.045094     -2.006462      7.000846
  N      -4.224202     -2.541406      4.850894
  N      -4.245553     -1.504673      5.514504
  H      -5.189376     -1.263936      5.877313
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.484787395711
  N      -3.037527     -3.428626      2.281910
  C      -2.650891     -4.360588      1.219521
  C      -2.550718     -5.764289      1.771353
  N      -3.667934     -6.004985      2.717031
  C      -4.963334     -6.229301      2.020768
  C      -6.118739     -5.847279      2.927348
  N      -5.862058     -4.549599      3.575035
  Mo     -3.989835     -4.087895      3.890534
  N      -3.182792     -5.271664      5.270975
  C      -2.477776     -6.462914      4.784903
  C      -3.320829     -7.083152      3.677201
  H      -2.333368     -7.192319      5.595322
  H      -1.471643     -6.198256      4.416537
  H      -4.253588     -7.473165      4.106908
  H      -2.800429     -7.908032      3.161979
  H      -7.031794     -5.807744      2.316126
  H      -6.283473     -6.622895      3.698525
  H      -4.980098     -5.581814      1.133989
  H      -5.045601     -7.276198      1.683822
  H      -1.669044     -4.071742      0.810168
  H      -3.373656     -4.294585      0.382696
  H      -1.613681     -5.853573      2.337500
  H      -2.547190     -6.524883      0.973064
  C      -3.998592     -1.112855      1.949192
  C      -2.774631     -2.022532      1.888734
  C      -1.592567     -1.446294      2.708663
  C      -0.395182     -2.352719      2.654975
  C      -0.199435     -3.307187      3.659492
  C       0.807288     -4.266117      3.557769
  C       1.648828     -4.277531      2.438483
  S       2.863785     -5.564365      2.253933
  C       4.342739     -4.819608      2.906232
  C       5.535772     -5.533062      2.708626
  C       6.726413     -5.054608      3.250361
  C       6.743857     -3.864195      3.984746
  C       5.555349     -3.159310      4.175410
  C       4.352269     -3.631310      3.644903
  C       1.492691     -3.299877      1.445863
  C       0.479331     -2.347663      1.557824
  C      -8.132142     -4.691619      4.620844
  C      -7.056606     -3.796840      4.003688
  C      -7.602186     -2.885032      2.866349
  C      -7.959383     -3.595675      1.590113
  C      -7.034453     -3.689971      0.539878
  C      -7.304343     -4.442464     -0.602371
  C      -8.532906     -5.106935     -0.733091
  S      -8.837483     -5.996590     -2.237024
  C      -9.896869     -7.326533     -1.712610
  C     -11.048202     -7.600401     -2.461363
  C     -11.855217     -8.689453     -2.121640
  C     -11.530402     -9.492123     -1.027058
  C     -10.383267     -9.211976     -0.276525
  C      -9.559794     -8.142486     -0.622520
  C      -9.489580     -4.979223      0.285776
  C      -9.198813     -4.237162      1.427715
  C      -4.984564     -5.161667      6.997170
  C      -3.480163     -5.254179      6.718827
  C      -2.734018     -4.134124      7.470635
  C      -1.231862     -4.121020      7.364128
  C      -0.453271     -5.276840      7.530471
  C       0.939069     -5.233398      7.485333
  C       1.596595     -4.013332      7.265203
  S       3.353258     -3.816206      7.241388
  C       3.975859     -5.474549      7.085034
  C       4.798765     -5.988453      8.094026
  C       5.361418     -7.259674      7.947402
  C       5.093265     -8.019066      6.807186
  C       4.265322     -7.503489      5.804346
  C       3.713135     -6.231402      5.934883
  C       0.831439     -2.849233      7.086183
  C      -0.558169     -2.910339      7.141726
  H      -4.340436     -0.952223      2.977855
  H      -3.743408     -0.132021      1.523447
  H      -4.826121     -1.531397      1.361463
  H      -2.450147     -2.057136      0.834346
  H      -1.920110     -1.307645      3.750141
  H      -1.354584     -0.452952      2.297808
  H      -0.846091     -3.294674      4.536777
  H       0.951506     -4.998307      4.353267
  H       5.527793     -6.461460      2.133850
  H       7.649311     -5.615583      3.093076
  H       7.678432     -3.491691      4.405791
  H       5.553517     -2.235571      4.756709
  H       3.425583     -3.085684      3.826222
  H       2.163604     -3.297089      0.585644
  H       0.355897     -1.599631      0.770531
  H      -8.934873     -4.063062      5.030533
  H      -7.715986     -5.290535      5.442620
  H      -8.586010     -5.373367      3.889508
  H      -6.715557     -3.110099      4.792610
  H      -6.834056     -2.125320      2.659947
  H      -8.483285     -2.359879      3.268819
  H      -6.070653     -3.184409      0.630216
  H      -6.559965     -4.521808     -1.397416
  H     -11.311151     -6.956749     -3.302091
  H     -12.749587     -8.899358     -2.710481
  H     -12.167923    -10.335610     -0.758498
  H     -10.120915     -9.841817      0.575480
  H      -8.655039     -7.934874     -0.049596
  H     -10.461350     -5.462835      0.182357
  H      -9.957638     -4.148195      2.208404
  H      -5.527902     -5.961022      6.476227
  H      -5.393346     -4.195783      6.668540
  H      -5.169135     -5.258699      8.076119
  H      -3.136556     -6.222063      7.119552
  H      -3.020666     -4.243136      8.532264
  H      -3.126254     -3.157332      7.153166
  H      -0.936225     -6.237849      7.723147
  H       1.517184     -6.145981      7.632647
  H       4.994471     -5.393731      8.987319
  H       6.007418     -7.656860      8.731935
  H       5.533063     -9.011393      6.696022
  H       4.063066     -8.086599      4.903819
  H       3.098803     -5.821713      5.134223
  H       1.331027     -1.898218      6.889929
  H      -1.139237     -1.995727      6.997728
  N      -4.216002     -2.561306      4.865228
  N      -4.251130     -1.525652      5.529355
  H      -5.193878     -1.307629      5.909043
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.484883202826
  N      -3.034033     -3.416944      2.281667
  C      -2.652391     -4.344689      1.213649
  C      -2.550406     -5.751130      1.757079
  N      -3.665272     -5.997759      2.703780
  C      -4.960162     -6.224086      2.007832
  C      -6.115852     -5.848727      2.916107
  N      -5.861508     -4.553495      3.570559
  Mo     -3.989007     -4.086741      3.886336
  N      -3.174455     -5.273144      5.260213
  C      -2.468701     -6.461233      4.766452
  C      -3.313476     -7.078803      3.658834
  H      -2.318875     -7.193363      5.573177
  H      -1.464812     -6.191334      4.395724
  H      -4.244655     -7.472465      4.088688
  H      -2.792817     -7.899992      3.137903
  H      -7.029619     -5.807517      2.306040
  H      -6.278599     -6.626803      3.685311
  H      -4.980390     -5.570887      1.125160
  H      -5.037627     -7.269510      1.665423
  H      -1.672635     -4.052504      0.801647
  H      -3.379624     -4.273581      0.380982
  H      -1.611786     -5.842465      2.320210
  H      -2.549380     -6.507232      0.954515
  C      -3.997724     -1.102068      1.960786
  C      -2.772935     -2.010421      1.891603
  C      -1.589570     -1.435794      2.710282
  C      -0.395428     -2.344485      2.649372
  C      -0.195847     -3.299410      3.652543
  C       0.803694     -4.264628      3.539962
  C       1.640134     -4.277334      2.415212
  S       2.856378     -5.563187      2.219019
  C       4.339484     -4.827039      2.873882
  C       5.518648     -5.576612      2.729327
  C       6.709540     -5.108883      3.279534
  C       6.742805     -3.892875      3.970361
  C       5.569449     -3.151852      4.107358
  C       4.365905     -3.612647      3.567376
  C       1.477725     -3.299857      1.424077
  C       0.468560     -2.344200      1.544352
  C      -8.128835     -4.711526      4.622630
  C      -7.058814     -3.809887      4.006280
  C      -7.611915     -2.895497      2.874477
  C      -7.967041     -3.603241      1.596390
  C      -7.043080     -3.689462      0.544953
  C      -7.310852     -4.438992     -0.599565
  C      -8.536233     -5.108502     -0.731154
  S      -8.840334     -5.994405     -2.237760
  C      -9.906103     -7.321693     -1.718578
  C     -11.057933     -7.588635     -2.468717
  C     -11.870693     -8.674197     -2.131487
  C     -11.550495     -9.480469     -1.038278
  C     -10.402217     -9.207763     -0.286715
  C      -9.573280     -8.141686     -0.630153
  C      -9.493193     -4.987692      0.288590
  C      -9.204418     -4.248712      1.432893
  C      -4.980998     -5.173536      6.980956
  C      -3.475847     -5.264759      6.707800
  C      -2.735297     -4.147522      7.471701
  C      -1.233155     -4.126651      7.370366
  C      -0.451441     -5.280287      7.539568
  C       0.940106     -5.232071      7.503840
  C       1.594998     -4.009502      7.289407
  S       3.351547     -3.810772      7.279379
  C       3.982473     -5.464342      7.127299
  C       4.839172     -5.953672      8.120651
  C       5.416081     -7.218334      7.976292
  C       5.130133     -7.997394      6.853585
  C       4.267681     -7.507593      5.867333
  C       3.699736     -6.242342      5.996754
  C       0.827399     -2.847348      7.110989
  C      -0.562631     -2.913227      7.157602
  H      -4.335477     -0.948084      2.991609
  H      -3.747027     -0.118967      1.537957
  H      -4.826787     -1.520821      1.375112
  H      -2.452500     -2.040101      0.835895
  H      -1.914763     -1.300314      3.752823
  H      -1.350705     -0.442092      2.300792
  H      -0.837551     -3.286935      4.534208
  H       0.945796     -5.002115      4.330954
  H       5.498488     -6.526752      2.191498
  H       7.620403     -5.698860      3.163998
  H       7.677465     -3.529080      4.398601
  H       5.578423     -2.207597      4.654542
  H       3.451308     -3.037037      3.708986
  H       2.142248     -3.298614      0.558990
  H       0.340964     -1.595870      0.758048
  H      -8.932106     -4.087407      5.037817
  H      -7.707700     -5.312573      5.440318
  H      -8.583141     -5.391100      3.889688
  H      -6.718376     -3.124729      4.796914
  H      -6.848590     -2.130432      2.670501
  H      -8.496082     -2.378181      3.280346
  H      -6.082039     -3.178955      0.635534
  H      -6.567241     -4.510989     -1.395948
  H     -11.316783     -6.942302     -3.308590
  H     -12.765628     -8.878745     -2.721252
  H     -12.192429    -10.321164     -0.771632
  H     -10.143379     -9.840662      0.564037
  H      -8.667961     -7.939307     -0.056304
  H     -10.463271     -5.474140      0.183607
  H      -9.962833     -4.164646      2.214425
  H      -5.522159     -5.972285      6.456948
  H      -5.388181     -4.207504      6.650762
  H      -5.169783     -5.271803      8.058968
  H      -3.133308     -6.234118      7.105381
  H      -3.023071     -4.269374      8.531823
  H      -3.132334     -3.169616      7.164090
  H      -0.932532     -6.242596      7.729391
  H       1.520622     -6.142912      7.652365
  H       5.049433     -5.345214      9.001446
  H       6.088295     -7.594620      8.748978
  H       5.582091     -8.984258      6.743622
  H       4.049730     -8.104835      4.979977
  H       3.059189     -5.855675      5.206226
  H       1.324680     -1.893565      6.923842
  H      -1.145309     -1.999504      7.015408
  N      -4.216400     -2.562683      4.871562
  N      -4.252808     -1.530181      5.537944
  H      -5.188329     -1.331137      5.946256
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.484998211350
  N      -3.041493     -3.419172      2.293655
  C      -2.652066     -4.345101      1.226357
  C      -2.548198     -5.750984      1.770771
  N      -3.666032     -5.998978      2.713944
  C      -4.959219     -6.226815      2.014228
  C      -6.118350     -5.853972      2.919766
  N      -5.868360     -4.558081      3.575883
  Mo     -3.998785     -4.087382      3.895660
  N      -3.186569     -5.272752      5.271230
  C      -2.476475     -6.460162      4.780815
  C      -3.315514     -7.079632      3.670116
  H      -2.329138     -7.192411      5.588101
  H      -1.471271     -6.189578      4.413974
  H      -4.247483     -7.475197      4.096589
  H      -2.790870     -7.900042      3.152018
  H      -7.030113     -5.814827      2.306204
  H      -6.282069     -6.633929      3.686738
  H      -4.977268     -5.574880      1.130748
  H      -5.035624     -7.272534      1.672119
  H      -1.671022     -4.051203      0.818885
  H      -3.375233     -4.276672      0.389981
  H      -1.611811     -5.839487      2.338152
  H      -2.540730     -6.507902      0.968965
  C      -4.006495     -1.104224      1.982305
  C      -2.781721     -2.011678      1.906733
  C      -1.595571     -1.440838      2.723151
  C      -0.400248     -2.349344      2.659057
  C      -0.191988     -3.296871      3.668455
  C       0.807943     -4.261979      3.556531
  C       1.631577     -4.286350      2.423245
  S       2.826708     -5.589750      2.221371
  C       4.317710     -4.892357      2.899657
  C       5.472672     -5.684573      2.794000
  C       6.671133     -5.239348      3.347488
  C       6.734886     -4.005765      4.004089
  C       5.585781     -3.221052      4.098825
  C       4.375424     -3.657179      3.553361
  C       1.461951     -3.316268      1.425097
  C       0.455085     -2.357949      1.546815
  C      -8.139150     -4.719106      4.619566
  C      -7.067895     -3.815148      4.008723
  C      -7.615772     -2.896311      2.877932
  C      -7.969312     -3.596794      1.595626
  C      -7.043704     -3.676561      0.545032
  C      -7.309397     -4.419657     -0.603978
  C      -8.534425     -5.089364     -0.741066
  S      -8.832208     -5.969024     -2.251829
  C      -9.889128     -7.304635     -1.737176
  C     -11.047052     -7.567548     -2.479493
  C     -11.852669     -8.659753     -2.146301
  C     -11.519520     -9.476576     -1.064651
  C     -10.365418     -9.207551     -0.320541
  C      -9.543579     -8.134746     -0.660214
  C      -9.492461     -4.975508      0.278315
  C      -9.205888     -4.242143      1.426832
  C      -4.994344     -5.187484      6.992190
  C      -3.488319     -5.267404      6.718541
  C      -2.752650     -4.148025      7.479296
  C      -1.251225     -4.122078      7.372286
  C      -0.462882     -5.269425      7.551263
  C       0.929122     -5.212770      7.516653
  C       1.576680     -3.988612      7.288947
  S       3.331004     -3.767224      7.309498
  C       3.993610     -5.405988      7.109782
  C       4.905461     -5.876519      8.061924
  C       5.513202     -7.122505      7.883161
  C       5.201741     -7.902398      6.768486
  C       4.287700     -7.430251      5.820592
  C       3.692669     -6.180909      5.979700
  C       0.800791     -2.832636      7.099175
  C      -0.588334     -2.906681      7.145749
  H      -4.337802     -0.945070      3.015183
  H      -3.757723     -0.122686      1.554355
  H      -4.839753     -1.524595      1.403346
  H      -2.463980     -2.039846      0.850305
  H      -1.917839     -1.309016      3.767227
  H      -1.359380     -0.445301      2.316439
  H      -0.827065     -3.279468      4.555874
  H       0.951788     -4.996862      4.349930
  H       5.429189     -6.647775      2.281106
  H       7.563527     -5.862084      3.262555
  H       7.675021     -3.660514      4.435916
  H       5.620126     -2.259027      4.613314
  H       3.481888     -3.041187      3.650978
  H       2.116462     -3.325074      0.552456
  H       0.320841     -1.616661      0.754920
  H      -8.944639     -4.096958      5.033624
  H      -7.720110     -5.321970      5.437138
  H      -8.589890     -5.397729      3.883303
  H      -6.730574     -3.131987      4.802433
  H      -6.850208     -2.131977      2.678166
  H      -8.499347     -2.377850      3.283814
  H      -6.082390     -3.166880      0.640205
  H      -6.564175     -4.487803     -1.399340
  H     -11.316196     -6.912967     -3.309903
  H     -12.752375     -8.861148     -2.730040
  H     -12.156020    -10.322534     -0.801231
  H     -10.096625     -9.848572      0.521124
  H      -8.633179     -7.935491     -0.092626
  H     -10.461549     -5.463733      0.170550
  H      -9.965363     -4.164253      2.208153
  H      -5.528881     -5.992782      6.471180
  H      -5.410138     -4.226079      6.658602
  H      -5.181992     -5.283208      8.070732
  H      -3.138405     -6.234727      7.115095
  H      -3.037555     -4.269921      8.540054
  H      -3.152434     -3.171025      7.171839
  H      -0.938071     -6.232946      7.751077
  H       1.514416     -6.116218      7.685297
  H       5.133123     -5.268580      8.938600
  H       6.226540     -7.485203      8.624888
  H       5.675748     -8.875824      6.633067
  H       4.053922     -8.026978      4.936963
  H       3.019865     -5.801204      5.212826
  H       1.291485     -1.875774      6.909792
  H      -1.177075     -1.997999      6.995813
  N      -4.235772     -2.567314      4.873347
  N      -4.279835     -1.532828      5.537066
  H      -5.203588     -1.363680      5.983519
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.484998939030
  N      -3.058720     -3.405446      2.262115
  C      -2.685394     -4.333511      1.189314
  C      -2.575154     -5.739318      1.733235
  N      -3.681100     -5.987266      2.690647
  C      -4.984075     -6.212485      2.008977
  C      -6.129498     -5.839962      2.932213
  N      -5.868058     -4.543593      3.583466
  Mo     -3.993972     -4.074316      3.878965
  N      -3.171555     -5.267216      5.242932
  C      -2.466226     -6.452104      4.741039
  C      -3.319545     -7.070014      3.640811
  H      -2.305631     -7.184833      5.545565
  H      -1.467382     -6.179068      4.359966
  H      -4.245977     -7.467255      4.077121
  H      -2.800701     -7.889302      3.115352
  H      -7.049403     -5.799833      2.332090
  H      -6.283774     -6.619489      3.701111
  H      -5.013634     -5.560542      1.125894
  H      -5.067576     -7.257575      1.667106
  H      -1.709816     -4.042971      0.766992
  H      -3.419313     -4.264225      0.363099
  H      -1.631749     -5.829292      2.288158
  H      -2.577958     -6.495431      0.930818
  C      -4.019328     -1.087958      1.951667
  C      -2.797019     -1.998411      1.871947
  C      -1.603440     -1.425709      2.680066
  C      -0.407290     -2.334648      2.615422
  C      -0.204769     -3.291283      3.616833
  C       0.795768     -4.253780      3.503868
  C       1.631573     -4.264665      2.381364
  S       2.844644     -5.551952      2.188726
  C       4.300298     -4.868455      2.952602
  C       5.453345     -5.667965      2.910448
  C       6.616497     -5.240995      3.545975
  C       6.648712     -4.014756      4.218130
  C       5.504270     -3.217490      4.242246
  C       4.328708     -3.636788      3.615160
  C       1.469372     -3.285382      1.390877
  C       0.457572     -2.331613      1.510740
  C      -8.133466     -4.689976      4.641257
  C      -7.061756     -3.793013      4.020281
  C      -7.614379     -2.880779      2.885147
  C      -7.970855     -3.588165      1.606239
  C      -7.048354     -3.675621      0.553307
  C      -7.320238     -4.422801     -0.592272
  C      -8.547628     -5.089457     -0.722830
  S      -8.855056     -5.971439     -2.230997
  C      -9.898886     -7.315408     -1.710999
  C     -11.046766     -7.599934     -2.461043
  C     -11.840079     -8.700576     -2.126629
  C     -11.505519     -9.504108     -1.035708
  C     -10.362173     -9.213047     -0.283582
  C      -9.552065     -8.131945     -0.624517
  C      -9.501231     -4.969890      0.299903
  C      -9.209176     -4.232115      1.444105
  C      -4.967828     -5.202940      6.976594
  C      -3.463743     -5.274486      6.691861
  C      -2.721561     -4.165784      7.465821
  C      -1.220797     -4.138462      7.348747
  C      -0.434633     -5.290455      7.513792
  C       0.957209     -5.237932      7.468008
  C       1.606175     -4.013586      7.241987
  S       3.361129     -3.800521      7.234349
  C       4.022648     -5.439648      7.065111
  C       4.961666     -5.879806      8.006457
  C       5.578427     -7.122458      7.841615
  C       5.248373     -7.932677      6.753659
  C       4.304187     -7.492925      5.819999
  C       3.699382     -6.246794      5.965463
  C       0.832966     -2.854797      7.064382
  C      -0.556359     -2.924302      7.124240
  H      -4.348857     -0.930832      2.985033
  H      -3.767283     -0.105715      1.526834
  H      -4.854336     -1.502806      1.372037
  H      -2.485704     -2.029372      0.813634
  H      -1.921514     -1.287517      3.724775
  H      -1.367730     -0.432494      2.267946
  H      -0.839318     -3.275772      4.501393
  H       0.934571     -4.993216      4.293344
  H       5.433100     -6.628029      2.390243
  H       7.505692     -5.873092      3.515361
  H       7.561452     -3.684097      4.715236
  H       5.513784     -2.259275      4.764816
  H       3.437095     -3.010669      3.659111
  H       2.134812     -3.281724      0.526429
  H       0.329119     -1.583281      0.724402
  H      -8.934001     -4.061929      5.056155
  H      -7.713785     -5.290763      5.459760
  H      -8.590816     -5.369420      3.910143
  H      -6.719566     -3.105410      4.807580
  H      -6.851460     -2.115662      2.679710
  H      -8.497720     -2.362239      3.291344
  H      -6.085624     -3.168087      0.643418
  H      -6.578449     -4.496283     -1.390397
  H     -11.317472     -6.955923     -3.299155
  H     -12.731629     -8.919007     -2.716698
  H     -12.132571    -10.356717     -0.771154
  H     -10.091926     -9.843617      0.565476
  H      -8.649742     -7.916064     -0.050850
  H     -10.472284     -5.455064      0.196492
  H      -9.965955     -4.147766      2.227325
  H      -5.503526     -6.007037      6.454865
  H      -5.389916     -4.241885      6.650751
  H      -5.147496     -5.305083      8.056067
  H      -3.108889     -6.246165      7.073904
  H      -2.997623     -4.307228      8.526054
  H      -3.124886     -3.184160      7.179482
  H      -0.912812     -6.253594      7.709634
  H       1.542075     -6.145755      7.618557
  H       5.205607     -5.249423      8.862760
  H       6.313368     -7.459151      8.574539
  H       5.729441     -8.904112      6.629524
  H       4.052721     -8.112134      4.957116
  H       2.991596     -5.897989      5.213666
  H       1.325162     -1.899072      6.873166
  H      -1.143033     -2.012452      6.985488
  N      -4.218499     -2.557210      4.862222
  N      -4.260608     -1.520502      5.523908
  H      -5.175070     -1.360321      5.989879
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.485121561529
  N      -3.043946     -3.402607      2.272427
  C      -2.671907     -4.329223      1.199274
  C      -2.563780     -5.735969      1.740560
  N      -3.672252     -5.986097      2.693764
  C      -4.970869     -6.213841      2.005830
  C      -6.121152     -5.843282      2.922751
  N      -5.863582     -4.549183      3.578428
  Mo     -3.990474     -4.076548      3.881846
  N      -3.169098     -5.266415      5.249300
  C      -2.460957     -6.449220      4.747146
  C      -3.311754     -7.067984      3.644890
  H      -2.300120     -7.182113      5.551230
  H      -1.462020     -6.173277      4.368198
  H      -4.238675     -7.465663      4.079962
  H      -2.791806     -7.886862      3.119588
  H      -7.038775     -5.801752      2.318865
  H      -6.278564     -6.623380      3.690759
  H      -4.998295     -5.559837      1.124043
  H      -5.048876     -7.258754      1.662092
  H      -1.696170     -4.037501      0.777865
  H      -3.406230     -4.257390      0.373222
  H      -1.621683     -5.827051      2.297543
  H      -2.565953     -6.490450      0.936498
  C      -3.999416     -1.082666      1.962644
  C      -2.778888     -1.996251      1.884996
  C      -1.587446     -1.426735      2.697764
  C      -0.396986     -2.340745      2.631222
  C      -0.194918     -3.294765      3.635328
  C       0.800306     -4.263764      3.518383
  C       1.627549     -4.284682      2.387516
  S       2.834715     -5.576968      2.180007
  C       4.303771     -4.891025      2.915539
  C       5.460561     -5.683894      2.841508
  C       6.637242     -5.253554      3.448972
  C       6.679136     -4.031248      4.127803
  C       5.530380     -3.242114      4.186620
  C       4.341929     -3.664223      3.585494
  C       1.463925     -3.307097      1.396584
  C       0.459863     -2.346378      1.521186
  C      -8.127597     -4.707836      4.637732
  C      -7.059099     -3.805632      4.019045
  C      -7.615804     -2.891797      2.887394
  C      -7.966734     -3.598707      1.607324
  C      -7.041889     -3.678776      0.555983
  C      -7.305821     -4.427755     -0.590051
  C      -8.528024     -5.102895     -0.723016
  S      -8.826979     -5.986793     -2.231695
  C      -9.887051     -7.320273     -1.717443
  C     -11.034251     -7.592483     -2.472852
  C     -11.841264     -8.684136     -2.141787
  C     -11.520456     -9.490918     -1.049187
  C     -10.377332     -9.212464     -0.291973
  C      -9.553808     -8.140355     -0.629319
  C      -9.485422     -4.989112      0.297001
  C      -9.200723     -4.250385      1.442350
  C      -4.979056     -5.203068      6.969113
  C      -3.473085     -5.273504      6.695855
  C      -2.743343     -4.159685      7.475992
  C      -1.242303     -4.124957      7.373957
  C      -0.453281     -5.273761      7.543777
  C       0.937612     -5.216349      7.507261
  C       1.583891     -3.989028      7.291542
  S       3.338107     -3.775155      7.285052
  C       3.995725     -5.410944      7.090008
  C       4.945005     -5.861076      8.016876
  C       5.554961     -7.104515      7.835981
  C       5.209962     -7.905380      6.745301
  C       4.256865     -7.454952      5.826385
  C       3.656626     -6.208842      5.989752
  C       0.808721     -2.832158      7.112760
  C      -0.580848     -2.907434      7.159683
  H      -4.329799     -0.928226      2.995684
  H      -3.746153     -0.100086      1.539873
  H      -4.833940     -1.496097      1.381339
  H      -2.464139     -2.025457      0.827501
  H      -1.907121     -1.289413      3.741851
  H      -1.347296     -0.433846      2.287337
  H      -0.828827     -3.274181      4.521868
  H       0.940396     -5.001393      4.309334
  H       5.431894     -6.642885      2.320009
  H       7.528467     -5.880925      3.393588
  H       7.601575     -3.698796      4.605227
  H       5.546750     -2.287848      4.716007
  H       3.447823     -3.044505      3.656393
  H       2.123417     -3.309722      0.527570
  H       0.330389     -1.599621      0.733629
  H      -8.929761     -4.083673      5.055149
  H      -7.704930     -5.309263      5.454213
  H      -8.583649     -5.386759      3.905329
  H      -6.717944     -3.119385      4.808120
  H      -6.856085     -2.122648      2.685525
  H      -8.502293     -2.379096      3.293956
  H      -6.083341     -3.163877      0.647771
  H      -6.561795     -4.495167     -1.386496
  H     -11.293885     -6.945856     -3.312284
  H     -12.732409     -8.893061     -2.735762
  H     -12.157982    -10.336438     -0.787220
  H     -10.117987     -9.845692      0.558399
  H      -8.652071     -7.933643     -0.051446
  H     -10.453056     -5.480228      0.190714
  H      -9.959576     -4.171061      2.223974
  H      -5.509790     -6.008345      6.444373
  H      -5.399354     -4.242790      6.639145
  H      -5.166942     -5.304643      8.047147
  H      -3.119909     -6.243534      7.083225
  H      -3.028626     -4.301107      8.533965
  H      -3.149780     -3.180957      7.183630
  H      -0.929455     -6.238689      7.734272
  H       1.524443     -6.123135      7.657098
  H       5.200742     -5.238461      8.875581
  H       6.297587     -7.448696      8.557530
  H       5.686529     -8.877092      6.607775
  H       3.993824     -8.065835      4.961083
  H       2.943254     -5.851191      5.248198
  H       1.298182     -1.873688      6.929285
  H      -1.169501     -1.997202      7.019091
  N      -4.215682     -2.557177      4.873618
  N      -4.257602     -1.522076      5.537098
  H      -5.160874     -1.382761      6.032415
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.485086202782
  N      -3.044625     -3.403579      2.275126
  C      -2.662439     -4.332984      1.208402
  C      -2.553811     -5.736636      1.758292
  N      -3.667737     -5.982805      2.707176
  C      -4.962372     -6.218021      2.012758
  C      -6.118931     -5.844723      2.921472
  N      -5.867054     -4.546698      3.572055
  Mo     -3.997595     -4.067676      3.881086
  N      -3.176237     -5.244409      5.259423
  C      -2.465163     -6.431157      4.769505
  C      -3.310482     -7.058039      3.667369
  H      -2.308782     -7.159028      5.579079
  H      -1.463832     -6.158713      4.393778
  H      -4.239256     -7.451863      4.102180
  H      -2.788623     -7.881147      3.150559
  H      -7.033867     -5.809206      2.312300
  H      -6.278046     -6.622319      3.691764
  H      -4.985603     -5.570149      1.126553
  H      -5.036394     -7.265471      1.675305
  H      -1.684410     -4.040452      0.792363
  H      -3.391068     -4.269015      0.376497
  H      -1.614959     -5.821988      2.321889
  H      -2.548798     -6.496417      0.959106
  C      -4.015814     -1.093649      1.959122
  C      -2.788115     -1.997338      1.885967
  C      -1.605045     -1.419748      2.701881
  C      -0.407384     -2.324194      2.641270
  C      -0.198093     -3.272601      3.650654
  C       0.810258     -4.231281      3.541183
  C       1.636036     -4.248962      2.408012
  S       2.849211     -5.534554      2.198369
  C       4.319214     -4.837729      2.920646
  C       5.486815     -5.611246      2.816488
  C       6.670362     -5.163358      3.399401
  C       6.706432     -3.943942      4.083375
  C       5.545052     -3.176108      4.175657
  C       4.349930     -3.616069      3.601046
  C       1.461836     -3.278686      1.411117
  C       0.449647     -2.326943      1.531247
  C      -8.131546     -4.703709      4.630264
  C      -7.063931     -3.802159      4.008963
  C      -7.619018     -2.889089      2.876363
  C      -7.972992     -3.596095      1.598035
  C      -7.049735     -3.675628      0.545411
  C      -7.313367     -4.427120     -0.598567
  C      -8.534533     -5.105288     -0.728658
  S      -8.829018     -5.995384     -2.233564
  C      -9.872264     -7.338083     -1.710703
  C     -11.018442     -7.625303     -2.462342
  C     -11.812730     -8.724484     -2.125314
  C     -11.480487     -9.524116     -1.030663
  C     -10.338631     -9.230505     -0.277104
  C      -9.527578     -8.150598     -0.620149
  C      -9.491089     -4.990901      0.291976
  C      -9.206299     -4.249401      1.435539
  C      -4.980198     -5.145519      6.985676
  C      -3.476078     -5.234078      6.706427
  C      -2.731514     -4.118302      7.464563
  C      -1.230402     -4.116802      7.364511
  C      -0.464222     -5.274436      7.566747
  C       0.927831     -5.244230      7.533961
  C       1.597957     -4.036505      7.287325
  S       3.355204     -3.849326      7.293018
  C       3.982016     -5.498933      7.083634
  C       4.888856     -5.991229      8.031027
  C       5.464155     -7.251270      7.849709
  C       5.128564     -8.023068      6.735553
  C       4.223163     -7.527926      5.792083
  C       3.658056     -6.264838      5.955003
  C       0.844672     -2.869541      7.074617
  C      -0.545415     -2.917648      7.118274
  H      -4.349918     -0.938415      2.991793
  H      -3.768712     -0.110290      1.534399
  H      -4.846468     -1.515058      1.377370
  H      -2.468497     -2.026470      0.829987
  H      -1.928617     -1.283905      3.745016
  H      -1.372436     -0.425181      2.291094
  H      -0.836834     -3.254001      4.536620
  H       0.958278     -4.963888      4.336487
  H       5.463683     -6.565190      2.285472
  H       7.571448     -5.773745      3.318007
  H       7.633909     -3.597250      4.540640
  H       5.558110     -2.224946      4.710701
  H       3.446550     -3.013865      3.695309
  H       2.119181     -3.281052      0.540507
  H       0.313018     -1.585672      0.739785
  H      -8.935336     -4.080291      5.045701
  H      -7.707512     -5.301818      5.448685
  H      -8.585619     -5.386788      3.900196
  H      -6.722921     -3.114275      4.796764
  H      -6.856693     -2.122755      2.671924
  H      -8.503074     -2.372457      3.283342
  H      -6.091623     -3.159318      0.635056
  H      -6.569521     -4.495289     -1.395135
  H     -11.287626     -6.984160     -3.303105
  H     -12.703206     -8.944896     -2.716229
  H     -12.108151    -10.375627     -0.764104
  H     -10.070642     -9.857684      0.575144
  H      -8.626552     -7.931979     -0.044725
  H     -10.457398     -5.485605      0.189014
  H      -9.964147     -4.171560      2.218407
  H      -5.520945     -5.949252      6.468769
  H      -5.393730     -4.183004      6.653162
  H      -5.163482     -5.238898      8.065268
  H      -3.131112     -6.202961      7.104042
  H      -3.025000     -4.227534      8.524202
  H      -3.116105     -3.138824      7.145264
  H      -0.958266     -6.224727      7.783092
  H       1.495622     -6.155526      7.718079
  H       5.136497     -5.388750      8.906099
  H       6.171813     -7.631392      8.588130
  H       5.578283     -9.007535      6.597559
  H       3.972801     -8.117189      4.908104
  H       2.988260     -5.864920      5.195036
  H       1.352251     -1.924927      6.868898
  H      -1.116809     -2.001069      6.950387
  N      -4.226580     -2.544120      4.857235
  N      -4.264711     -1.505564      5.515670
  H      -5.170884     -1.357824      6.003926
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.485199788507
  N      -3.044525     -3.402336      2.266215
  C      -2.665074     -4.330017      1.196524
  C      -2.553366     -5.734578      1.743142
  N      -3.664479     -5.984671      2.694202
  C      -4.960848     -6.218016      2.002621
  C      -6.114846     -5.848871      2.915949
  N      -5.861707     -4.553800      3.571993
  Mo     -3.991609     -4.072388      3.875510
  N      -3.171456     -5.255390      5.249705
  C      -2.458192     -6.437989      4.752950
  C      -3.303845     -7.062875      3.649952
  H      -2.297282     -7.168531      5.559326
  H      -1.458856     -6.161005      4.375589
  H      -4.231120     -7.461157      4.083804
  H      -2.780367     -7.882485      3.129339
  H      -7.031214     -5.810626      2.309586
  H      -6.272260     -6.629525      3.683400
  H      -4.986920     -5.567194      1.118633
  H      -5.035406     -7.264227      1.661726
  H      -1.688764     -4.036437      0.777695
  H      -3.396382     -4.264613      0.367256
  H      -1.613019     -5.820261      2.304081
  H      -2.549312     -6.492342      0.942095
  C      -4.007542     -1.087557      1.960544
  C      -2.783258     -1.995449      1.881126
  C      -1.595543     -1.424500      2.696856
  C      -0.400544     -2.333735      2.633598
  C      -0.192627     -3.283149      3.642012
  C       0.808050     -4.247177      3.529663
  C       1.633972     -4.268887      2.398304
  S       2.837198     -5.563734      2.190744
  C       4.302874     -4.895778      2.947986
  C       5.450303     -5.702989      2.889183
  C       6.627414     -5.281324      3.502646
  C       6.677653     -4.055312      4.174137
  C       5.537268     -3.253122      4.219444
  C       4.348855     -3.665569      3.611462
  C       1.464384     -3.297047      1.401995
  C       0.455575     -2.340477      1.522593
  C      -8.124700     -4.718630      4.633413
  C      -7.058806     -3.813197      4.014900
  C      -7.617055     -2.895968      2.886589
  C      -7.975038     -3.597218      1.605815
  C      -7.054937     -3.674362      0.550073
  C      -7.324524     -4.419257     -0.597110
  C      -8.548019     -5.093381     -0.726872
  S      -8.851052     -5.973241     -2.236337
  C      -9.898036     -7.315524     -1.719721
  C     -11.046851     -7.594135     -2.470648
  C     -11.843853     -8.693007     -2.139097
  C     -11.511720     -9.500850     -1.050469
  C     -10.367311     -9.215756     -0.297543
  C      -9.553629     -8.136224     -0.635341
  C      -9.500696     -4.982237      0.297799
  C      -9.210317     -4.247179      1.444096
  C      -4.982956     -5.190176      6.969538
  C      -3.477002     -5.260895      6.695494
  C      -2.745473     -4.146711      7.470245
  C      -1.244079     -4.121727      7.371136
  C      -0.460429     -5.270173      7.565477
  C       0.931336     -5.218909      7.531996
  C       1.583230     -3.999373      7.290201
  S       3.337441     -3.785171      7.303377
  C       4.000074     -5.417094      7.080003
  C       4.990364     -5.854821      7.969136
  C       5.605216     -7.092717      7.767128
  C       5.223789     -7.900499      6.694051
  C       4.231788     -7.461929      5.811316
  C       3.628094     -6.219906      5.992206
  C       0.812508     -2.842613      7.087130
  C      -0.577152     -2.911230      7.133163
  H      -4.337820     -0.933915      2.994547
  H      -3.757903     -0.103814      1.538098
  H      -4.841455     -1.503803      1.379860
  H      -2.466116     -2.022335      0.824412
  H      -1.917960     -1.289528      3.740579
  H      -1.359277     -0.429846      2.288364
  H      -0.826439     -3.262271      4.529495
  H       0.950139     -4.981946      4.323388
  H       5.415581     -6.664065      2.371629
  H       7.512358     -5.918485      3.457009
  H       7.600034     -3.729944      4.656687
  H       5.560846     -2.295494      4.742552
  H       3.462143     -3.034170      3.667365
  H       2.121987     -3.301817      0.531622
  H       0.322016     -1.598230      0.731445
  H      -8.928042     -4.097405      5.053040
  H      -7.699491     -5.320724      5.448219
  H      -8.579697     -5.397889      3.900443
  H      -6.717879     -3.127936      4.804898
  H      -6.855888     -2.128186      2.683549
  H      -8.500282     -2.381493      3.298150
  H      -6.095262     -3.160776      0.639324
  H      -6.583818     -4.485354     -1.396841
  H     -11.315816     -6.946691     -3.306661
  H     -12.736311     -8.906749     -2.729502
  H     -12.141501    -10.352137     -0.788155
  H     -10.099342     -9.849433      0.549910
  H      -8.650709     -7.924311     -0.060694
  H     -10.468870     -5.473286      0.195027
  H      -9.965615     -4.170646      2.229558
  H      -5.513509     -5.997705      6.447911
  H      -5.404746     -4.231225      6.636870
  H      -5.170044     -5.288231      8.048067
  H      -3.123181     -6.230147      7.084466
  H      -3.035831     -4.278893      8.527985
  H      -3.143842     -3.167448      7.168445
  H      -0.941003     -6.228939      7.775439
  H       1.513547     -6.122958      7.709569
  H       5.273387     -5.226941      8.815211
  H       6.378778     -7.428291      8.459645
  H       5.702937     -8.868746      6.541295
  H       3.942820     -8.078107      4.957975
  H       2.889471     -5.865364      5.274580
  H       1.305641     -1.889087      6.887603
  H      -1.162127     -2.001942      6.972362
  N      -4.224252     -2.554794      4.857382
  N      -4.271917     -1.515449      5.514221
  H      -5.157315     -1.401666      6.047051
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.485218729595
  N      -3.048868     -3.408780      2.259128
  C      -2.678876     -4.340372      1.189742
  C      -2.568957     -5.744064      1.738860
  N      -3.676256     -5.989360      2.695158
  C      -4.975543     -6.221763      2.009715
  C      -6.124885     -5.848043      2.926843
  N      -5.865022     -4.552410      3.578401
  Mo     -3.992486     -4.074001      3.873652
  N      -3.170382     -5.257020      5.247484
  C      -2.460363     -6.439870      4.748422
  C      -3.313296     -7.065897      3.651615
  H      -2.294466     -7.168890      5.555191
  H      -1.463587     -6.163289      4.364430
  H      -4.239174     -7.461064      4.091114
  H      -2.794365     -7.887798      3.130046
  H      -7.043447     -5.808328      2.324237
  H      -6.281728     -6.626014      3.697038
  H      -5.003863     -5.572547      1.124522
  H      -5.053396     -7.268438      1.671316
  H      -1.703789     -4.051331      0.764902
  H      -3.414205     -4.273902      0.364295
  H      -1.626409     -5.831743      2.295504
  H      -2.571204     -6.503130      0.939101
  C      -4.001849     -1.091127      1.941488
  C      -2.780705     -2.004273      1.869935
  C      -1.592458     -1.433114      2.686111
  C      -0.400661     -2.346697      2.629405
  C      -0.203677     -3.298877      3.636686
  C       0.796514     -4.263520      3.531317
  C       1.634097     -4.283070      2.409136
  S       2.846923     -5.571220      2.215099
  C       4.311909     -4.881087      2.953329
  C       5.476257     -5.660227      2.862864
  C       6.653552     -5.221462      3.463308
  C       6.687497     -4.004515      4.151945
  C       5.530368     -3.228778      4.227549
  C       4.342003     -3.659090      3.632806
  C       1.474835     -3.309051      1.413452
  C       0.465524     -2.352029      1.526359
  C      -8.128623     -4.704325      4.640900
  C      -7.058388     -3.805578      4.020115
  C      -7.612875     -2.890743      2.887502
  C      -7.968055     -3.596187      1.608050
  C      -7.044205     -3.680615      0.556194
  C      -7.312389     -4.428456     -0.589457
  C      -8.537939     -5.098067     -0.721560
  S      -8.840613     -5.979594     -2.230387
  C      -9.897298     -7.315605     -1.717277
  C     -11.038410     -7.594034     -2.479890
  C     -11.842539     -8.688847     -2.152722
  C     -11.525457     -9.492744     -1.056840
  C     -10.388900     -9.207721     -0.292270
  C      -9.567971     -8.132349     -0.625457
  C      -9.493975     -4.979932      0.299188
  C      -9.205083     -4.242315      1.444091
  C      -4.980680     -5.191587      6.968126
  C      -3.475225     -5.264016      6.693376
  C      -2.742232     -4.153447      7.475039
  C      -1.240843     -4.126629      7.379003
  C      -0.456880     -5.276035      7.568993
  C       0.934684     -5.224727      7.531825
  C       1.585748     -4.003944      7.292436
  S       3.340232     -3.793851      7.282158
  C       3.998676     -5.427883      7.077251
  C       4.975638     -5.866656      7.981125
  C       5.589932     -7.105915      7.789922
  C       5.222382     -7.914769      6.712341
  C       4.243041     -7.475636      5.816160
  C       3.638259     -6.232861      5.988190
  C       0.814997     -2.846740      7.096381
  C      -0.574531     -2.915486      7.145580
  H      -4.337404     -0.936415      2.973167
  H      -3.745998     -0.108395      1.520360
  H      -4.833889     -1.504209      1.356253
  H      -2.460658     -2.036303      0.814166
  H      -1.917044     -1.290916      3.728166
  H      -1.351196     -0.441648      2.272946
  H      -0.844098     -3.276520      4.518268
  H       0.931983     -4.998355      4.325638
  H       5.453986     -6.614762      2.332794
  H       7.551331     -5.838103      3.394364
  H       7.610264     -3.665484      4.624201
  H       5.540991     -2.278486      4.764243
  H       3.442042     -3.049163      3.713293
  H       2.141993     -3.311206      0.550359
  H       0.340548     -1.607395      0.736040
  H      -8.929442     -4.078046      5.057732
  H      -7.706868     -5.305434      5.458096
  H      -8.586038     -5.383764      3.909776
  H      -6.715056     -3.118575      4.807361
  H      -6.850178     -2.124813      2.684204
  H      -8.496454     -2.373860      3.295235
  H      -6.083282     -3.169938      0.647148
  H      -6.569289     -4.499640     -1.386485
  H     -11.295799     -6.949707     -3.321890
  H     -12.728858     -8.902492     -2.752263
  H     -12.160850    -10.340788     -0.797769
  H     -10.132526     -9.838288      0.561025
  H      -8.671265     -7.920571     -0.041408
  H     -10.463994     -5.466599      0.193632
  H      -9.963108     -4.159189      2.226155
  H      -5.513269     -5.995194      6.442624
  H      -5.400725     -4.230249      6.640673
  H      -5.167510     -5.294835      8.046260
  H      -3.123430     -6.235378      7.079223
  H      -3.033591     -4.291540      8.531612
  H      -3.140839     -3.173087      7.177620
  H      -0.937689     -6.235576      7.775122
  H       1.517807     -6.130811      7.698803
  H       5.249836     -5.237604      8.829312
  H       6.353292     -7.441521      8.493661
  H       5.701637     -8.884162      6.567772
  H       3.963004     -8.092620      4.960538
  H       2.901530     -5.881341      5.265812
  H       1.307524     -1.893004      6.897242
  H      -1.159455     -2.005330      6.989662
  N      -4.214786     -2.552749      4.856672
  N      -4.255510     -1.511421      5.511051
  H      -5.141894     -1.388887      6.040067
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.485261228912
  N      -3.047627     -3.398927      2.257468
  C      -2.680222     -4.328746      1.185635
  C      -2.568433     -5.733190      1.732732
  N      -3.674399     -5.980106      2.690299
  C      -4.972708     -6.218529      2.004990
  C      -6.123839     -5.848256      2.921427
  N      -5.867052     -4.552226      3.573880
  Mo     -3.996419     -4.065599      3.867583
  N      -3.164598     -5.241574      5.240763
  C      -2.452455     -6.423487      4.741290
  C      -3.306900     -7.053977      3.648044
  H      -2.281335     -7.151085      5.548128
  H      -1.457873     -6.144093      4.353543
  H      -4.231281     -7.448991      4.090858
  H      -2.788257     -7.876293      3.126769
  H      -7.042375     -5.810964      2.318286
  H      -6.278938     -6.626599      3.691599
  H      -5.003022     -5.569027      1.120066
  H      -5.046248     -7.265534      1.666590
  H      -1.706087     -4.038263      0.759280
  H      -3.417527     -4.261344      0.362014
  H      -1.625086     -5.819865      2.288134
  H      -2.570846     -6.491671      0.932407
  C      -4.005097     -1.084048      1.942622
  C      -2.782117     -1.994565      1.869328
  C      -1.595475     -1.423303      2.686519
  C      -0.403879     -2.335923      2.627769
  C      -0.201949     -3.284860      3.637412
  C       0.798781     -4.249324      3.529550
  C       1.630555     -4.270976      2.402347
  S       2.844594     -5.557164      2.202381
  C       4.303530     -4.874176      2.958818
  C       5.458829     -5.670299      2.905645
  C       6.629353     -5.237457      3.523772
  C       6.665678     -4.009799      4.192913
  C       5.517484     -3.218453      4.233033
  C       4.335769     -3.642824      3.621086
  C       1.464967     -3.300483      1.404416
  C       0.455927     -2.344074      1.519965
  C      -8.129197     -4.713352      4.639677
  C      -7.062588     -3.810521      4.018964
  C      -7.620656     -2.895370      2.888333
  C      -7.975368     -3.600623      1.609134
  C      -7.052552     -3.680868      0.556357
  C      -7.318972     -4.429020     -0.589056
  C      -8.542030     -5.103237     -0.720130
  S      -8.842343     -5.986198     -2.228401
  C      -9.892377     -7.326371     -1.712757
  C     -11.035288     -7.608124     -2.471259
  C     -11.834405     -8.705879     -2.141844
  C     -11.510387     -9.509495     -1.047841
  C     -10.371865     -9.221233     -0.287408
  C      -9.555939     -8.142846     -0.622862
  C      -9.497843     -4.988565      0.301223
  C      -9.210486     -4.250463      1.446070
  C      -4.973081     -5.170629      6.962785
  C      -3.468140     -5.247369      6.687135
  C      -2.732416     -4.137378      7.466613
  C      -1.230854     -4.119337      7.373737
  C      -0.455622     -5.272756      7.572883
  C       0.936004     -5.231042      7.542606
  C       1.596629     -4.016271      7.301410
  S       3.352495     -3.817968      7.306220
  C       4.001188     -5.453178      7.077822
  C       4.985745     -5.902194      7.968432
  C       5.594250     -7.141531      7.761564
  C       5.214903     -7.939878      6.680254
  C       4.229264     -7.490300      5.796668
  C       3.629284     -6.247500      5.984934
  C       0.834701     -2.854661      7.095715
  C      -0.555504     -2.913791      7.137802
  H      -4.340013     -0.929521      2.974556
  H      -3.752221     -0.101251      1.519885
  H      -4.836807     -1.500460      1.359028
  H      -2.462073     -2.024233      0.813515
  H      -1.920054     -1.283918      3.728889
  H      -1.355337     -0.431085      2.274523
  H      -0.840503     -3.261271      4.521389
  H       0.938365     -4.983122      4.324615
  H       5.434605     -6.632882      2.390473
  H       7.520080     -5.866662      3.482948
  H       7.583080     -3.674987      4.678364
  H       5.529601     -2.260548      4.755900
  H       3.442049     -3.021468      3.675356
  H       2.127206     -3.305178      0.537626
  H       0.326129     -1.601876      0.728213
  H      -8.932297     -4.090439      5.056935
  H      -7.704666     -5.313106      5.456461
  H      -8.583883     -5.394418      3.908409
  H      -6.720188     -3.123357      4.806455
  H      -6.859790     -2.127676      2.684711
  H      -8.505065     -2.381277      3.297784
  H      -6.093538     -3.166759      0.646370
  H      -6.576220     -4.496663     -1.386624
  H     -11.298056     -6.963974     -3.311685
  H     -12.722274     -8.922103     -2.738082
  H     -12.141886    -10.359834     -0.786941
  H     -10.110119     -9.851515      0.564416
  H      -8.657744     -7.928253     -0.041899
  H     -10.466103     -5.478827      0.196499
  H      -9.967959     -4.170455      2.228930
  H      -5.508446     -5.969861      6.433572
  H      -5.390114     -4.206318      6.640089
  H      -5.159728     -5.278448      8.040455
  H      -3.119165     -6.219004      7.074695
  H      -3.027516     -4.269501      8.523006
  H      -3.124983     -3.156110      7.163911
  H      -0.943665     -6.227813      7.782249
  H       1.511746     -6.139914      7.717657
  H       5.269519     -5.280989      8.819235
  H       6.362968     -7.485364      8.455351
  H       5.690254     -8.909144      6.522935
  H       3.940762     -8.098793      4.937813
  H       2.888983     -5.886305      5.272062
  H       1.334718     -1.905034      6.896286
  H      -1.133245     -2.000136      6.976167
  N      -4.218509     -2.543501      4.851610
  N      -4.255570     -1.501807      5.504786
  H      -5.130485     -1.388679      6.055088
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.485315207970
  N      -3.048100     -3.396168      2.248552
  C      -2.675931     -4.327251      1.179740
  C      -2.559225     -5.729389      1.732177
  N      -3.665060     -5.977050      2.690170
  C      -4.961802     -6.223196      2.004353
  C      -6.114889     -5.855987      2.919443
  N      -5.862279     -4.559781      3.571996
  Mo     -3.994895     -4.059682      3.860473
  N      -3.161837     -5.227208      5.240158
  C      -2.443474     -6.407154      4.744404
  C      -3.294295     -7.045716      3.652819
  H      -2.268413     -7.131786      5.553184
  H      -1.450356     -6.124372      4.355355
  H      -4.217581     -7.441992      4.096858
  H      -2.772232     -7.868625      3.135952
  H      -7.033212     -5.822053      2.315627
  H      -6.268157     -6.635178      3.689218
  H      -4.993779     -5.576840      1.117289
  H      -5.031010     -7.271557      1.669068
  H      -1.702084     -4.034962      0.753928
  H      -3.411942     -4.266060      0.354434
  H      -1.616025     -5.810166      2.288796
  H      -2.557590     -6.491177      0.934975
  C      -4.006139     -1.083038      1.933907
  C      -2.781933     -1.991918      1.863181
  C      -1.598496     -1.422570      2.685629
  C      -0.405876     -2.335147      2.631492
  C      -0.202537     -3.280893      3.644889
  C       0.802653     -4.242072      3.542987
  C       1.633929     -4.266211      2.415315
  S       2.846213     -5.553627      2.216520
  C       4.303529     -4.874398      2.978827
  C       5.458538     -5.670630      2.923978
  C       6.629507     -5.238267      3.542226
  C       6.665895     -4.011637      4.213127
  C       5.517522     -3.220564      4.255328
  C       4.335420     -3.644319      3.643627
  C       1.465758     -3.300302      1.412978
  C       0.454935     -2.345424      1.524427
  C      -8.123801     -4.729537      4.638249
  C      -7.059771     -3.822307      4.019783
  C      -7.619888     -2.904523      2.892075
  C      -7.979353     -3.605715      1.612219
  C      -7.059670     -3.683302      0.556373
  C      -7.329956     -4.427734     -0.590475
  C      -8.554061     -5.100843     -0.720031
  S      -8.858051     -5.978811     -2.230000
  C      -9.902938     -7.322962     -1.715383
  C     -11.044477     -7.608009     -2.475030
  C     -11.839766     -8.709060     -2.147344
  C     -11.513558     -9.512846     -1.053984
  C     -10.376742     -9.221076     -0.292308
  C      -9.564520     -8.139267     -0.625914
  C      -9.506418     -4.989215      0.304840
  C      -9.215118     -4.254734      1.451095
  C      -4.974335     -5.157178      6.959312
  C      -3.468966     -5.233108      6.685204
  C      -2.734064     -4.122814      7.462844
  C      -1.232599     -4.112364      7.372213
  C      -0.463952     -5.267280      7.586139
  C       0.927869     -5.232695      7.559444
  C       1.595267     -4.024460      7.305706
  S       3.351252     -3.831223      7.331670
  C       3.998441     -5.464382      7.079632
  C       5.018626     -5.903053      7.934594
  C       5.627323     -7.139392      7.710289
  C       5.212040     -7.945312      6.648269
  C       4.191149     -7.506122      5.800097
  C       3.591863     -6.265599      6.003290
  C       0.839676     -2.861374      7.082820
  C      -0.550892     -2.913019      7.122109
  H      -4.343826     -0.929194      2.965400
  H      -3.752999     -0.099589      1.512762
  H      -4.836185     -1.499762      1.347943
  H      -2.457166     -2.020162      0.808803
  H      -1.926811     -1.283685      3.726935
  H      -1.357399     -0.429754      2.275578
  H      -0.843706     -3.255854      4.527647
  H       0.943741     -4.972267      4.341737
  H       5.434511     -6.632050      2.406585
  H       7.520454     -5.867111      3.499531
  H       7.583549     -3.677093      4.698356
  H       5.530118     -2.263507      4.779771
  H       3.441403     -3.023573      3.698478
  H       2.127485     -3.307745      0.545842
  H       0.324020     -1.606684      0.729647
  H      -8.928818     -4.110184      5.057151
  H      -7.697569     -5.330317      5.453463
  H      -8.576331     -5.410360      3.905278
  H      -6.718791     -3.136278      4.808900
  H      -6.858354     -2.137406      2.687846
  H      -8.502132     -2.389860      3.305489
  H      -6.099793     -3.170408      0.645294
  H      -6.589466     -4.493917     -1.390291
  H     -11.309349     -6.963717     -3.314737
  H     -12.726523     -8.927712     -2.744415
  H     -12.142059    -10.365866     -0.794499
  H     -10.113416     -9.851208      0.559177
  H      -8.667617     -7.922051     -0.043832
  H     -10.475019     -5.479371      0.202085
  H      -9.970014     -4.177523      2.236793
  H      -5.508852     -5.955631      6.428060
  H      -5.391661     -4.192408      6.638005
  H      -5.162284     -5.266888      8.036568
  H      -3.119105     -6.204044      7.073867
  H      -3.033202     -4.249931      8.518616
  H      -3.121529     -3.141142      7.154452
  H      -0.957457     -6.217164      7.806180
  H       1.498390     -6.141037      7.750987
  H       5.329123     -5.276374      8.771890
  H       6.423285     -7.475800      8.376432
  H       5.686882     -8.912635      6.477851
  H       3.875972     -8.120296      4.954653
  H       2.828341     -5.908565      5.314057
  H       1.344844     -1.916498      6.873643
  H      -1.123910     -1.998694      6.947786
  N      -4.222935     -2.537661      4.838229
  N      -4.265223     -1.490956      5.484022
  H      -5.126159     -1.394248      6.058913
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.485380353634
  N      -3.052727     -3.395823      2.241959
  C      -2.684544     -4.327594      1.172651
  C      -2.564495     -5.728789      1.726840
  N      -3.666398     -5.976538      2.689150
  C      -4.962990     -6.231371      2.007216
  C      -6.115524     -5.867280      2.923586
  N      -5.864387     -4.570951      3.574872
  Mo     -3.999765     -4.056239      3.854804
  N      -3.158677     -5.215809      5.236665
  C      -2.435572     -6.392362      4.740355
  C      -3.288242     -7.039557      3.655161
  H      -2.250588     -7.113613      5.549992
  H      -1.446986     -6.103776      4.344254
  H      -4.208682     -7.436305      4.104656
  H      -2.765574     -7.863225      3.140076
  H      -7.034777     -5.836037      2.320964
  H      -6.265989     -6.646363      3.694057
  H      -4.999162     -5.587253      1.118710
  H      -5.027953     -7.280906      1.674736
  H      -1.712007     -4.035453      0.743706
  H      -3.423074     -4.267841      0.349529
  H      -1.619377     -5.806869      2.280436
  H      -2.564466     -6.492326      0.931316
  C      -4.003510     -1.081618      1.925083
  C      -2.780561     -1.992656      1.859791
  C      -1.600053     -1.429068      2.690139
  C      -0.410356     -2.346375      2.641846
  C      -0.214706     -3.294074      3.655178
  C       0.790055     -4.255750      3.559279
  C       1.628385     -4.280134      2.437501
  S       2.839471     -5.569645      2.247106
  C       4.300450     -4.888074      2.999884
  C       5.455769     -5.683095      2.939388
  C       6.630000     -5.248473      3.549852
  C       6.669273     -4.020483      4.217902
  C       5.520496     -3.230134      4.265305
  C       4.335247     -3.656235      3.661796
  C       1.467379     -3.313963      1.434027
  C       0.457355     -2.357418      1.539887
  C      -8.128542     -4.742545      4.637636
  C      -7.063037     -3.834806      4.022942
  C      -7.619901     -2.914128      2.895428
  C      -7.980864     -3.612526      1.614741
  C      -7.059493     -3.693692      0.560785
  C      -7.331489     -4.434874     -0.587507
  C      -8.559149     -5.100757     -0.720688
  S      -8.865327     -5.973428     -2.233042
  C      -9.913690     -7.316453     -1.723480
  C     -11.049957     -7.601136     -2.491234
  C     -11.848104     -8.701615     -2.169040
  C     -11.530290     -9.505348     -1.073147
  C     -10.398965     -9.213756     -0.303334
  C      -9.583783     -8.132440     -0.631201
  C      -9.512949     -4.985479      0.302478
  C      -9.219820     -4.254570      1.450495
  C      -4.972481     -5.148518      6.954990
  C      -3.467140     -5.224233      6.681197
  C      -2.732893     -4.114753      7.461339
  C      -1.231093     -4.106654      7.377533
  C      -0.464991     -5.260705      7.607124
  C       0.927029     -5.228137      7.586002
  C       1.596957     -4.023308      7.321489
  S       3.352733     -3.830208      7.355636
  C       4.006212     -5.457189      7.084889
  C       5.051390     -5.885648      7.914912
  C       5.670912     -7.112667      7.672071
  C       5.242511     -7.920149      6.616321
  C       4.197013     -7.491323      5.793270
  C       3.585995     -6.259830      6.014719
  C       0.843797     -2.862100      7.082552
  C      -0.546926     -2.911196      7.117500
  H      -4.348030     -0.930297      2.954798
  H      -3.746032     -0.097351      1.508447
  H      -4.830405     -1.495702      1.332698
  H      -2.449254     -2.019765      0.807444
  H      -1.933875     -1.289545      3.729629
  H      -1.352605     -0.436842      2.282395
  H      -0.862260     -3.269643      4.533115
  H       0.925110     -4.986662      4.358123
  H       5.429639     -6.645326      2.423640
  H       7.521212     -5.876632      3.502989
  H       7.589640     -3.683756      4.696453
  H       5.535678     -2.271956      4.787604
  H       3.440685     -3.036648      3.720898
  H       2.134056     -3.322570      0.570753
  H       0.332541     -1.617885      0.744874
  H      -8.934545     -4.123648      5.055189
  H      -7.704613     -5.344495      5.453215
  H      -8.579099     -5.422349      3.902601
  H      -6.723145     -3.149935      4.813445
  H      -6.855458     -2.149588      2.692143
  H      -8.500526     -2.396802      3.309060
  H      -6.096906     -3.186530      0.652593
  H      -6.589607     -4.504027     -1.385759
  H     -11.308653     -6.956898     -3.332942
  H     -12.730681     -8.919860     -2.772405
  H     -12.161100    -10.357905     -0.817846
  H     -10.142213     -9.843544      0.550408
  H      -8.691311     -7.915313     -0.042208
  H     -10.484132     -5.469899      0.196890
  H      -9.975829     -4.174131      2.234766
  H      -5.507900     -5.940596      6.415299
  H      -5.388510     -4.179970      6.643451
  H      -5.161174     -5.268735      8.031020
  H      -3.117660     -6.195804      7.068753
  H      -3.037205     -4.240220      8.515756
  H      -3.117064     -3.132891      7.149334
  H      -0.961073     -6.207507      7.834559
  H       1.495762     -6.135275      7.789097
  H       5.372947     -5.257785      8.747129
  H       6.485854     -7.441230      8.318879
  H       5.725868     -8.880554      6.431501
  H       3.871279     -8.106213      4.952359
  H       2.801562     -5.909434      5.345418
  H       1.351291     -1.920715      6.863849
  H      -1.117749     -1.997938      6.931024
  N      -4.226167     -2.533202      4.829487
  N      -4.265249     -1.482309      5.468529
  H      -5.117685     -1.388334      6.056642
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.485448441411
  N      -3.065578     -3.394828      2.233752
  C      -2.704860     -4.328684      1.163575
  C      -2.579222     -5.728406      1.720570
  N      -3.673493     -5.975040      2.691529
  C      -4.971849     -6.240279      2.018086
  C      -6.121128     -5.879240      2.939081
  N      -5.869914     -4.581862      3.586656
  Mo     -4.007924     -4.049787      3.851576
  N      -3.152430     -5.198942      5.233581
  C      -2.426126     -6.372674      4.736253
  C      -3.284142     -7.030443      3.661593
  H      -2.228269     -7.088883      5.547345
  H      -1.443771     -6.078661      4.329194
  H      -4.199808     -7.427538      4.120301
  H      -2.762006     -7.855468      3.148201
  H      -7.042977     -5.851543      2.340163
  H      -6.266369     -6.657617      3.711262
  H      -5.015711     -5.599284      1.127653
  H      -5.032789     -7.291275      1.689516
  H      -1.735216     -4.037342      0.727659
  H      -3.448658     -4.271123      0.345227
  H      -1.629874     -5.803497      2.267006
  H      -2.584225     -6.494310      0.927431
  C      -4.006145     -1.078037      1.909275
  C      -2.785724     -1.993115      1.852189
  C      -1.606849     -1.435549      2.689298
  C      -0.420340     -2.357623      2.643771
  C      -0.232506     -3.311013      3.652902
  C       0.772058     -4.272629      3.559214
  C       1.617629     -4.292645      2.443531
  S       2.833039     -5.579148      2.261452
  C       4.292215     -4.886288      3.007609
  C       5.453075     -5.672492      2.944140
  C       6.623920     -5.231754      3.556496
  C       6.654798     -4.005078      4.227128
  C       5.500922     -3.222122      4.275671
  C       4.318737     -3.655116      3.671686
  C       1.463577     -3.322534      1.442785
  C       0.454106     -2.365274      1.546862
  C      -8.136910     -4.752999      4.645075
  C      -7.069147     -3.845445      4.034533
  C      -7.622104     -2.923199      2.906420
  C      -7.979017     -3.620884      1.624315
  C      -7.052833     -3.703570      0.574801
  C      -7.322127     -4.441223     -0.576311
  C      -8.551664     -5.101953     -0.716715
  S      -8.855764     -5.968149     -2.233201
  C      -9.907966     -7.311009     -1.731636
  C     -11.040605     -7.592175     -2.506050
  C     -11.841632     -8.692576     -2.191236
  C     -11.530536     -9.499818     -1.096034
  C     -10.402915     -9.211679     -0.319614
  C      -9.584747     -8.130469     -0.640071
  C      -9.509463     -4.986030      0.302611
  C      -9.219051     -4.258899      1.453621
  C      -4.961426     -5.130480      6.957349
  C      -3.457107     -5.207883      6.678639
  C      -2.718670     -4.099620      7.458166
  C      -1.216704     -4.097232      7.375729
  C      -0.455854     -5.253682      7.612590
  C       0.936241     -5.227427      7.592139
  C       1.611431     -4.027064      7.319973
  S       3.367966     -3.841911      7.354372
  C       4.017007     -5.469790      7.084106
  C       5.071597     -5.892761      7.905249
  C       5.690695     -7.119495      7.661461
  C       5.252503     -7.932758      6.614112
  C       4.196625     -7.509999      5.801132
  C       3.585403     -6.278932      6.023805
  C       0.863786     -2.864479      7.072894
  C      -0.527227     -2.906667      7.109011
  H      -4.357893     -0.926486      2.936269
  H      -3.743017     -0.094276      1.494937
  H      -4.829785     -1.489923      1.310874
  H      -2.448405     -2.021099      0.801743
  H      -1.944907     -1.296544      3.727434
  H      -1.352562     -0.443718      2.284856
  H      -0.884376     -3.290100      4.527004
  H       0.903628     -5.005488      4.356609
  H       5.433496     -6.633523      2.425960
  H       7.519166     -5.854017      3.508826
  H       7.572916     -3.662986      4.706165
  H       5.509832     -2.264893      4.799805
  H       3.419359     -3.042651      3.733748
  H       2.135692     -3.328283      0.583717
  H       0.335209     -1.621838      0.754587
  H      -8.943484     -4.133719      5.060865
  H      -7.716326     -5.356326      5.461337
  H      -8.585888     -5.431250      3.907797
  H      -6.730647     -3.161643      4.826491
  H      -6.856011     -2.159652      2.705684
  H      -8.503362     -2.405165      3.317798
  H      -6.088994     -3.200008      0.672454
  H      -6.576860     -4.511046     -1.371298
  H     -11.294230     -6.945258     -3.347226
  H     -12.721322     -8.907960     -2.799777
  H     -12.163682    -10.352264     -0.846363
  H     -10.151292     -9.844087      0.533687
  H      -8.695234     -7.916097     -0.045612
  H     -10.481935     -5.466489      0.191295
  H      -9.978304     -4.177234      2.234580
  H      -5.501072     -5.913424      6.408751
  H      -5.375374     -4.156600      6.660360
  H      -5.147127     -5.264243      8.032311
  H      -3.108106     -6.180375      7.064453
  H      -3.024235     -4.221852      8.512485
  H      -3.099397     -3.117281      7.143606
  H      -0.956551     -6.196947      7.844597
  H       1.501274     -6.136342      7.798958
  H       5.400838     -5.260460      8.731119
  H       6.513050     -7.443706      8.301007
  H       5.735767     -8.892968      6.428237
  H       3.862133     -8.129520      4.967133
  H       2.789368     -5.934665      5.364439
  H       1.376343     -1.927963      6.845756
  H      -1.093622     -1.991884      6.916728
  N      -4.230487     -2.523279      4.822531
  N      -4.263859     -1.467517      5.454347
  H      -5.113869     -1.367409      6.044611
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.485501229348
  N      -3.073988     -3.397778      2.229606
  C      -2.714876     -4.333460      1.160262
  C      -2.583603     -5.731872      1.720209
  N      -3.672803     -5.978105      2.696653
  C      -4.971428     -6.252492      2.028055
  C      -6.120265     -5.893839      2.950741
  N      -5.872152     -4.594524      3.594875
  Mo     -4.013124     -4.047953      3.850802
  N      -3.147504     -5.187018      5.234921
  C      -2.417258     -6.359037      4.740172
  C      -3.275729     -7.026189      3.671565
  H      -2.212417     -7.070241      5.553851
  H      -1.438443     -6.061358      4.327705
  H      -4.187992     -7.425170      4.135318
  H      -2.751105     -7.851641      3.161441
  H      -7.042935     -5.869862      2.352956
  H      -6.262002     -6.671480      3.724372
  H      -5.020849     -5.614550      1.135764
  H      -5.027551     -7.304887      1.703014
  H      -1.747384     -4.041090      0.720542
  H      -3.461593     -4.279328      0.344423
  H      -1.631282     -5.804004      2.261596
  H      -2.591336     -6.499772      0.929076
  C      -4.003197     -1.075905      1.899872
  C      -2.786021     -1.995841      1.850516
  C      -1.610120     -1.444133      2.695630
  C      -0.424533     -2.366978      2.649564
  C      -0.242654     -3.328176      3.651355
  C       0.763216     -4.288383      3.555790
  C       1.615474     -4.299778      2.445174
  S       2.835769     -5.582631      2.266816
  C       4.292333     -4.881080      3.011062
  C       5.459241     -5.657745      2.940874
  C       6.627239     -5.212190      3.555071
  C       6.649454     -3.989596      4.233360
  C       5.490053     -3.215141      4.287047
  C       4.310427     -3.653362      3.681827
  C       1.466537     -3.322240      1.451118
  C       0.456287     -2.366156      1.557523
  C      -8.143485     -4.763648      4.645297
  C      -7.072743     -3.856964      4.038904
  C      -7.620747     -2.934484      2.909185
  C      -7.974211     -3.633193      1.626337
  C      -7.043314     -3.721828      0.581314
  C      -7.311828     -4.457693     -0.571503
  C      -8.544847     -5.110366     -0.717911
  S      -8.849308     -5.972740     -2.236778
  C      -9.912449     -7.308957     -1.740054
  C     -11.046908     -7.579335     -2.515627
  C     -11.857037     -8.673854     -2.203547
  C     -11.553046     -9.485925     -1.109951
  C     -10.423437     -9.208681     -0.332514
  C      -9.596380     -8.133470     -0.650301
  C      -9.506153     -4.989549      0.297433
  C      -9.216709     -4.264696      1.450124
  C      -4.954679     -5.114056      6.961853
  C      -3.450823     -5.193135      6.680231
  C      -2.709858     -4.083327      7.456076
  C      -1.207712     -4.086896      7.376214
  C      -0.451301     -5.245088      7.619352
  C       0.940816     -5.224106      7.600581
  C       1.620529     -4.027340      7.323054
  S       3.377627     -3.848084      7.360041
  C       4.022547     -5.476125      7.084050
  C       5.075321     -5.904771      7.904448
  C       5.692527     -7.131553      7.655392
  C       5.253933     -7.939070      6.603874
  C       4.199544     -7.510349      5.791671
  C       3.590234     -6.279398      6.019835
  C       0.877612     -2.863649      7.068897
  C      -0.513580     -2.900219      7.104763
  H      -4.361653     -0.924273      2.924330
  H      -3.733967     -0.092623      1.488447
  H      -4.823808     -1.484205      1.295167
  H      -2.442556     -2.023937      0.802045
  H      -1.952718     -1.310664      3.732932
  H      -1.351314     -0.450481      2.298564
  H      -0.897394     -3.315970      4.523466
  H       0.893138     -5.025325      4.349382
  H       5.446463     -6.615285      2.416147
  H       7.526955     -5.827606      3.503262
  H       7.565386     -3.643672      4.713784
  H       5.492657     -2.260679      4.816217
  H       3.406681     -3.047682      3.748540
  H       2.143632     -3.320912      0.595916
  H       0.341811     -1.616205      0.770750
  H      -8.949980     -4.143189      5.059540
  H      -7.726652     -5.368599      5.462297
  H      -8.591996     -5.439904      3.906016
  H      -6.736299     -3.174427      4.832909
  H      -6.852447     -2.172619      2.710334
  H      -8.502433     -2.414349      3.316838
  H      -6.076632     -3.224767      0.684473
  H      -6.563401     -4.532128     -1.363121
  H     -11.294754     -6.928598     -3.355534
  H     -12.738106     -8.880746     -2.813017
  H     -12.193237    -10.333707     -0.862469
  H     -10.177288     -9.844970      0.519471
  H      -8.705525     -7.927689     -0.055029
  H     -10.480955     -5.464086      0.181494
  H      -9.979017     -4.178860      2.227639
  H      -5.497179     -5.891538      6.408414
  H      -5.366883     -4.136827      6.673955
  H      -5.138164     -5.255726      8.036154
  H      -3.102071     -6.165210      7.067251
  H      -3.017003     -4.198819      8.510674
  H      -3.087531     -3.101600      7.136110
  H      -0.955636     -6.185494      7.854973
  H       1.502508     -6.134139      7.812285
  H       5.404610     -5.277040      8.733794
  H       6.513672     -7.460345      8.294134
  H       5.735646     -8.899189      6.413621
  H       3.864186     -8.125311      4.954706
  H       2.794834     -5.931988      5.360858
  H       1.394739     -1.931367      6.834931
  H      -1.076429     -1.984516      6.906637
  N      -4.239902     -2.517290      4.815937
  N      -4.273167     -1.457736      5.442420
  H      -5.131027     -1.348034      6.019219
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.485556887330
  N      -3.086941     -3.410572      2.232842
  C      -2.728318     -4.349285      1.165626
  C      -2.592322     -5.745919      1.729783
  N      -3.677459     -5.989578      2.711378
  C      -4.976977     -6.270871      2.046946
  C      -6.125685     -5.911868      2.970504
  N      -5.880064     -4.610015      3.611023
  Mo     -4.022819     -4.053672      3.857785
  N      -3.147380     -5.181775      5.244306
  C      -2.416054     -6.355423      4.754750
  C      -3.275222     -7.030584      3.691752
  H      -2.208418     -7.061355      5.572203
  H      -1.438846     -6.058277      4.338463
  H      -4.185107     -7.430102      4.159697
  H      -2.748717     -7.857322      3.185615
  H      -7.048954     -5.890663      2.373401
  H      -6.265002     -6.688017      3.746036
  H      -5.030535     -5.636174      1.152619
  H      -5.029663     -7.324647      1.725835
  H      -1.762992     -4.055990      0.722019
  H      -3.477997     -4.299691      0.352293
  H      -1.637266     -5.815924      2.266498
  H      -2.603378     -6.516231      0.941045
  C      -4.007359     -1.084725      1.897141
  C      -2.792979     -2.008752      1.853510
  C      -1.618637     -1.461195      2.702978
  C      -0.431973     -2.381999      2.652239
  C      -0.249188     -3.349449      3.647227
  C       0.758649     -4.307405      3.544605
  C       1.611086     -4.310524      2.433775
  S       2.833374     -5.591161      2.250602
  C       4.289419     -4.886034      2.993413
  C       5.458959     -5.658463      2.917146
  C       6.626742     -5.211585      3.530596
  C       6.646249     -3.991922      4.214381
  C       5.484469     -3.221575      4.273602
  C       4.304763     -3.661251      3.669169
  C       1.460612     -3.326503      1.446660
  C       0.449117     -2.372767      1.560315
  C      -8.154748     -4.779114      4.653818
  C      -7.081346     -3.871748      4.053162
  C      -7.623966     -2.947159      2.924045
  C      -7.967373     -3.643769      1.637065
  C      -7.027935     -3.731649      0.599564
  C      -7.289554     -4.461778     -0.558798
  C      -8.523485     -5.109588     -0.717985
  S      -8.820371     -5.963170     -2.243747
  C      -9.898104     -7.293270     -1.760974
  C     -11.037746     -7.542715     -2.535840
  C     -11.859605     -8.631042     -2.232367
  C     -11.561684     -9.457648     -1.148033
  C     -10.426450     -9.201624     -0.371430
  C      -9.588074     -8.132765     -0.680956
  C      -9.492021     -4.991112      0.290737
  C      -9.209703     -4.271975      1.448826
  C      -4.947984     -5.098136      6.979451
  C      -3.445294     -5.178745      6.690946
  C      -2.700954     -4.062906      7.455103
  C      -1.198767     -4.069073      7.372476
  C      -0.442835     -5.226944      7.618606
  C       0.949248     -5.207178      7.598329
  C       1.629563     -4.011568      7.316820
  S       3.386776     -3.833402      7.357966
  C       4.030422     -5.462739      7.086066
  C       5.076486     -5.893927      7.913464
  C       5.691452     -7.123157      7.669339
  C       5.256611     -7.930384      6.616216
  C       4.208604     -7.498873      5.796913
  C       3.602078     -6.265543      6.020076
  C       0.887345     -2.848518      7.058122
  C      -0.503914     -2.883972      7.095330
  H      -4.367744     -0.928574      2.920079
  H      -3.734525     -0.103644      1.482921
  H      -4.827695     -1.492677      1.291678
  H      -2.446579     -2.039093      0.806078
  H      -1.963000     -1.335531      3.740631
  H      -1.359051     -0.464745      2.313457
  H      -0.901885     -3.347761      4.521325
  H       0.891767     -5.048621      4.333744
  H       5.448331     -6.613538      2.387891
  H       7.528448     -5.823710      3.474366
  H       7.561903     -3.645334      4.694857
  H       5.485058     -2.269154      4.806429
  H       3.399727     -3.057880      3.739763
  H       2.137472     -3.318188      0.591255
  H       0.333615     -1.617275      0.778973
  H      -8.960747     -4.158484      5.068923
  H      -7.740863     -5.387821      5.469583
  H      -8.603556     -5.451446      3.911128
  H      -6.746687     -3.192572      4.850828
  H      -6.855341     -2.183813      2.731838
  H      -8.509055     -2.429083      3.326792
  H      -6.060427     -3.238328      0.713523
  H      -6.535304     -4.534876     -1.345029
  H     -11.280260     -6.880613     -3.368371
  H     -12.744742     -8.821601     -2.841293
  H     -12.210924    -10.300531     -0.907401
  H     -10.184935     -9.849657      0.472999
  H      -8.692825     -7.943574     -0.086857
  H     -10.467171     -5.462454      0.165201
  H      -9.977943     -4.187379      2.220664
  H      -5.493685     -5.876004      6.429733
  H      -5.360853     -4.120705      6.693544
  H      -5.125501     -5.238928      8.054860
  H      -3.094703     -6.148121      7.082848
  H      -3.005238     -4.168122      8.511716
  H      -3.078698     -3.083713      7.127541
  H      -0.947226     -6.166216      7.858560
  H       1.510535     -6.116628      7.813627
  H       5.402219     -5.266742      8.744635
  H       6.507739     -7.453831      8.313344
  H       5.736170     -8.892344      6.429727
  H       3.875827     -8.113751      4.958867
  H       2.813243     -5.917805      5.353642
  H       1.405668     -1.917944      6.819890
  H      -1.066460     -1.968829      6.893829
  N      -4.257017     -2.518494      4.814235
  N      -4.292696     -1.456390      5.436280
  H      -5.156428     -1.340881      6.003187
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.485626173951
  N      -3.086900     -3.420576      2.237268
  C      -2.722555     -4.359596      1.171961
  C      -2.579702     -5.754860      1.739300
  N      -3.663388     -6.000791      2.721905
  C      -4.959862     -6.293054      2.055977
  C      -6.113453     -5.939780      2.974891
  N      -5.877713     -4.635944      3.614481
  Mo     -4.025862     -4.060622      3.860646
  N      -3.141228     -5.174511      5.252155
  C      -2.404400     -6.348442      4.770704
  C      -3.257225     -7.033692      3.709131
  H      -2.196922     -7.048664      5.593007
  H      -1.427251     -6.050301      4.355247
  H      -4.165510     -7.437165      4.176818
  H      -2.723551     -7.859761      3.209287
  H      -7.034540     -5.923686      2.374155
  H      -6.251113     -6.715890      3.750666
  H      -5.016034     -5.660752      1.160269
  H      -5.003418     -7.347976      1.737429
  H      -1.758876     -4.061849      0.728061
  H      -3.472844     -4.315943      0.358927
  H      -1.623489     -5.821081      2.274370
  H      -2.589512     -6.526496      0.951796
  C      -3.995438     -1.088735      1.900840
  C      -2.784854     -2.018189      1.863451
  C      -1.614011     -1.481297      2.723393
  C      -0.425758     -2.400535      2.663112
  C      -0.240077     -3.379670      3.646167
  C       0.772015     -4.332577      3.531459
  C       1.624642     -4.319654      2.420594
  S       2.851049     -5.594421      2.223657
  C       4.301455     -4.889462      2.978072
  C       5.474884     -5.655886      2.897081
  C       6.639399     -5.209183      3.516675
  C       6.651644     -3.996072      4.212507
  C       5.485993     -3.232231      4.276938
  C       4.309391     -3.671617      3.665657
  C       1.470506     -3.324016      1.445989
  C       0.455844     -2.375426      1.571862
  C      -8.155646     -4.818426      4.647783
  C      -7.083912     -3.903900      4.054645
  C      -7.625190     -2.977544      2.927513
  C      -7.964413     -3.672073      1.637970
  C      -7.019975     -3.764268      0.605336
  C      -7.280753     -4.489428     -0.556532
  C      -8.518516     -5.127680     -0.723981
  S      -8.814859     -5.973709     -2.254455
  C      -9.925289     -7.281199     -1.782648
  C     -11.078902     -7.489550     -2.548640
  C     -11.927298     -8.558879     -2.249930
  C     -11.641051     -9.406765     -1.178969
  C     -10.491311     -9.191915     -0.411122
  C      -9.627255     -8.142498     -0.716475
  C      -9.490718     -5.006692      0.280872
  C      -9.209367     -4.292498      1.442289
  C      -4.941370     -5.085879      6.990363
  C      -3.438852     -5.162216      6.698844
  C      -2.696983     -4.036792      7.450747
  C      -1.194674     -4.043129      7.368707
  C      -0.438580     -5.200116      7.617437
  C       0.953374     -5.180092      7.598764
  C       1.633728     -3.984493      7.317413
  S       3.390625     -3.806287      7.369361
  C       4.034189     -5.435496      7.095180
  C       5.074105     -5.871294      7.927825
  C       5.687780     -7.101612      7.684453
  C       5.257684     -7.905183      6.626772
  C       4.216181     -7.468683      5.801736
  C       3.611291     -6.234263      6.024164
  C       0.891731     -2.822027      7.054984
  C      -0.499719     -2.858186      7.089333
  H      -4.358871     -0.928872      2.922149
  H      -3.716928     -0.109682      1.485719
  H      -4.815277     -1.493905      1.292754
  H      -2.431880     -2.048057      0.818258
  H      -1.962414     -1.370842      3.761464
  H      -1.353091     -0.479169      2.349600
  H      -0.890347     -3.394768      4.521740
  H       0.909156     -5.083011      4.311445
  H       5.469883     -6.605767      2.358427
  H       7.544364     -5.816084      3.456030
  H       7.564466     -3.650279      4.698898
  H       5.480622     -2.285053      4.818997
  H       3.402153     -3.071671      3.739006
  H       2.147345     -3.302042      0.590757
  H       0.338395     -1.610090      0.800417
  H      -8.963867     -4.202335      5.065526
  H      -7.741470     -5.430646      5.460874
  H      -8.602043     -5.487313      3.900502
  H      -6.754689     -3.228683      4.857875
  H      -6.857356     -2.212181      2.739013
  H      -8.512401     -2.461595      3.328042
  H      -6.049049     -3.279624      0.727316
  H      -6.523109     -4.565767     -1.339245
  H     -11.311194     -6.810508     -3.370340
  H     -12.823345     -8.717690     -2.851982
  H     -12.310746    -10.234641     -0.942204
  H     -10.259077     -9.857100      0.422493
  H      -8.720828     -7.985101     -0.130071
  H     -10.468144     -5.471689      0.149559
  H      -9.980703     -4.205470      2.210846
  H      -5.485637     -5.868392      6.445805
  H      -5.358719     -4.110888      6.702865
  H      -5.114431     -5.223486      8.066907
  H      -3.083636     -6.127024      7.097647
  H      -3.000809     -4.130142      8.508731
  H      -3.076142     -3.061733      7.112521
  H      -0.942515     -6.139141      7.859363
  H       1.514505     -6.088493      7.818117
  H       5.395980     -5.247364      8.762928
  H       6.499453     -7.435481      8.332649
  H       5.735826     -8.867947      6.440727
  H       3.887101     -8.080439      4.959967
  H       2.829876     -5.884595      5.350674
  H       1.410608     -1.891528      6.817221
  H      -1.062545     -1.943929      6.884695
  N      -4.280136     -2.523074      4.808186
  N      -4.328763     -1.459568      5.427504
  H      -5.195149     -1.351826      5.992115
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.485718336900
  N      -3.084173     -3.458006      2.244328
  C      -2.711859     -4.400926      1.184769
  C      -2.567658     -5.793889      1.758721
  N      -3.654318     -6.037209      2.739320
  C      -4.949546     -6.333554      2.070485
  C      -6.107771     -5.979022      2.985352
  N      -5.878372     -4.672103      3.623530
  Mo     -4.027573     -4.092314      3.865695
  N      -3.138899     -5.193221      5.264409
  C      -2.403307     -6.373640      4.795484
  C      -3.251638     -7.064106      3.733643
  H      -2.204936     -7.068722      5.624363
  H      -1.421909     -6.083270      4.384673
  H      -4.161289     -7.467110      4.199121
  H      -2.714085     -7.892088      3.240954
  H      -7.026924     -5.965351      2.381230
  H      -6.246019     -6.753682      3.762406
  H      -5.004873     -5.704131      1.172729
  H      -4.989172     -7.389611      1.755309
  H      -1.748323     -4.101288      0.742203
  H      -3.460624     -4.364580      0.369984
  H      -1.612490     -5.858343      2.295892
  H      -2.575816     -6.567907      0.973426
  C      -3.982818     -1.120869      1.906481
  C      -2.776028     -2.055486      1.872781
  C      -1.607584     -1.524638      2.739537
  C      -0.413612     -2.435833      2.667716
  C      -0.218613     -3.425527      3.639167
  C       0.801488     -4.368770      3.508577
  C       1.652184     -4.335584      2.396197
  S       2.887877     -5.598507      2.180544
  C       4.332752     -4.891349      2.943823
  C       5.509869     -5.652402      2.860221
  C       6.672025     -5.203646      3.482536
  C       6.678199     -3.994464      4.185786
  C       5.508653     -3.237370      4.254569
  C       4.334377     -3.678537      3.639266
  C       1.487328     -3.329372      1.434603
  C       0.465339     -2.390942      1.575084
  C      -8.157466     -4.863621      4.652195
  C      -7.086220     -3.943881      4.065493
  C      -7.626170     -3.013820      2.942297
  C      -7.957791     -3.703498      1.648034
  C      -7.006399     -3.796010      0.621729
  C      -7.263006     -4.513636     -0.545694
  C      -8.503262     -5.143804     -0.725145
  S      -8.793269     -5.978503     -2.263411
  C      -9.962539     -7.243687     -1.817102
  C     -11.133088     -7.377006     -2.573538
  C     -12.029184     -8.411275     -2.289920
  C     -11.771826     -9.298153     -1.243497
  C     -10.604090     -9.158733     -0.485138
  C      -9.693915     -8.144767     -0.776063
  C      -9.481420     -5.023941      0.274130
  C      -9.204124     -4.317140      1.441124
  C      -4.935340     -5.092304      7.007039
  C      -3.433163     -5.162854      6.711945
  C      -2.697080     -4.022067      7.445483
  C      -1.194808     -4.016031      7.360318
  C      -0.426745     -5.165250      7.607023
  C       0.965034     -5.131115      7.587147
  C       1.633082     -3.928133      7.307661
  S       3.388357     -3.733930      7.361899
  C       4.043695     -5.362882      7.111582
  C       5.060817     -5.795968      7.973282
  C       5.680384     -7.027709      7.751376
  C       5.278976     -7.835165      6.685430
  C       4.260742     -7.401114      5.830712
  C       3.650417     -6.165444      6.032351
  C       0.879129     -2.772707      7.046761
  C      -0.511812     -2.823735      7.080599
  H      -4.343485     -0.952920      2.927486
  H      -3.700709     -0.145678      1.484774
  H      -4.805641     -1.525686      1.301982
  H      -2.419824     -2.087593      0.828798
  H      -1.957535     -1.431274      3.778795
  H      -1.351622     -0.515859      2.380414
  H      -0.863992     -3.461705      4.519218
  H       0.946180     -5.129848      4.277034
  H       5.509539     -6.599477      2.316457
  H       7.580281     -5.805296      3.418124
  H       7.588939     -3.647874      4.675539
  H       5.497346     -2.294069      4.803286
  H       3.425239     -3.082015      3.715285
  H       2.161662     -3.290197      0.577962
  H       0.339933     -1.616954      0.813512
  H      -8.965182     -4.250611      5.075636
  H      -7.742315     -5.481701      5.460435
  H      -8.605076     -5.526606      3.900276
  H      -6.759761     -3.273950      4.874197
  H      -6.860504     -2.244339      2.760801
  H      -8.517179     -2.502742      3.340509
  H      -6.033515     -3.317932      0.754152
  H      -6.500746     -4.589328     -1.324083
  H     -11.340789     -6.667445     -3.375790
  H     -12.938541     -8.512204     -2.884501
  H     -12.478100    -10.098633     -1.018833
  H     -10.394852     -9.855190      0.328791
  H      -8.773758     -8.045059     -0.198231
  H     -10.460165     -5.483491      0.134078
  H      -9.979937     -4.230670      2.205374
  H      -5.475595     -5.890244      6.481020
  H      -5.361160     -4.126299      6.702318
  H      -5.102534     -5.210118      8.086885
  H      -3.070614     -6.119828      7.122680
  H      -2.996292     -4.103232      8.505969
  H      -3.084897     -3.054594      7.095561
  H      -0.920351     -6.109490      7.850003
  H       1.535302     -6.033633      7.806769
  H       5.360922     -5.169134      8.814291
  H       6.474467     -7.358563      8.422567
  H       5.761598     -8.798779      6.515872
  H       3.954419     -8.015532      4.982288
  H       2.889584     -5.820312      5.334125
  H       1.387811     -1.835617      6.812474
  H      -1.084309     -1.915334      6.876611
  N      -4.304362     -2.551768      4.802551
  N      -4.372467     -1.489439      5.421628
  H      -5.243380     -1.394348      5.982023
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.485869869583
  N      -3.087916     -3.491801      2.259991
  C      -2.710625     -4.440325      1.207292
  C      -2.562812     -5.829001      1.790860
  N      -3.650315     -6.069539      2.771198
  C      -4.942744     -6.374527      2.100058
  C      -6.105276     -6.020945      3.008028
  N      -5.881749     -4.711865      3.643630
  Mo     -4.033860     -4.118933      3.882848
  N      -3.137421     -5.202435      5.289951
  C      -2.402089     -6.387836      4.832132
  C      -3.247305     -7.087799      3.773965
  H      -2.207221     -7.076017      5.667639
  H      -1.418890     -6.103078      4.421472
  H      -4.156935     -7.489842      4.240347
  H      -2.706302     -7.918192      3.288963
  H      -7.022077     -6.012066      2.399608
  H      -6.244379     -6.793333      3.787171
  H      -4.997513     -5.749236      1.199361
  H      -4.976450     -7.432201      1.789711
  H      -1.747670     -4.139938      0.764028
  H      -3.458735     -4.413260      0.391482
  H      -1.608253     -5.887898      2.329782
  H      -2.568304     -6.607696      1.010065
  C      -3.977304     -1.152892      1.916255
  C      -2.774028     -2.092144      1.885367
  C      -1.604587     -1.567550      2.753707
  C      -0.409374     -2.477695      2.670936
  C      -0.205173     -3.474396      3.634319
  C       0.819966     -4.410594      3.491804
  C       1.666289     -4.364496      2.376661
  S       2.907853     -5.618170      2.144618
  C       4.349523     -4.910617      2.912872
  C       5.528556     -5.668771      2.827423
  C       6.690192     -5.218121      3.449401
  C       6.693864     -4.010395      4.155554
  C       5.521903     -3.257668      4.228449
  C       4.348166     -3.700517      3.612893
  C       1.490787     -3.352885      1.422577
  C       0.464225     -2.421220      1.574597
  C      -8.164996     -4.916395      4.661223
  C      -7.093324     -3.990138      4.085389
  C      -7.628987     -3.055671      2.964409
  C      -7.947348     -3.738995      1.663850
  C      -6.984034     -3.830044      0.648564
  C      -7.228583     -4.542009     -0.524369
  C      -8.468913     -5.167068     -0.721533
  S      -8.739110     -5.993800     -2.267513
  C      -9.976488     -7.207066     -1.862074
  C     -11.144154     -7.264555     -2.631926
  C     -12.095042     -8.256907     -2.378014
  C     -11.893585     -9.177040     -1.348177
  C     -10.727954     -9.113738     -0.576203
  C      -9.764358     -8.141785     -0.837415
  C      -9.458927     -5.048318      0.266311
  C      -9.192929     -4.347704      1.439787
  C      -4.926675     -5.093235      7.040484
  C      -3.425675     -5.155611      6.738196
  C      -2.694889     -3.999208      7.451120
  C      -1.193126     -3.981510      7.356570
  C      -0.413116     -5.121158      7.609435
  C       0.978339     -5.073749      7.583882
  C       1.633873     -3.866809      7.292396
  S       3.387464     -3.655995      7.340988
  C       4.056359     -5.282852      7.110856
  C       5.073076     -5.700563      7.980876
  C       5.702063     -6.930131      7.774064
  C       5.311533     -7.750759      6.713977
  C       4.294496     -7.332161      5.850579
  C       3.674415     -6.098786      6.037479
  C       0.867860     -2.720747      7.023976
  C      -0.522414     -2.785266      7.062658
  H      -4.333300     -0.975576      2.937412
  H      -3.692707     -0.182146      1.485965
  H      -4.804305     -1.558938      1.317984
  H      -2.416133     -2.128590      0.842129
  H      -1.953105     -1.483210      3.794232
  H      -1.350160     -0.555513      2.402685
  H      -0.845989     -3.523110      4.516955
  H       0.970455     -5.179410      4.251842
  H       5.530255     -6.614859      2.281767
  H       7.600472     -5.816409      3.381580
  H       7.604209     -3.662606      4.645256
  H       5.507316     -2.316858      4.781390
  H       3.437442     -3.106951      3.692973
  H       2.160491     -3.303161      0.562867
  H       0.331144     -1.642559      0.819083
  H      -8.975389     -4.307992      5.086231
  H      -7.751312     -5.539382      5.466519
  H      -8.608552     -5.574713      3.902689
  H      -6.773341     -3.324169      4.899808
  H      -6.865316     -2.281565      2.793473
  H      -8.525493     -2.550692      3.358145
  H      -6.011319     -3.355660      0.795156
  H      -6.457366     -4.616263     -1.294142
  H     -11.306520     -6.529319     -3.421433
  H     -13.002165     -8.299476     -2.983003
  H     -12.641922     -9.944975     -1.147027
  H     -10.563040     -9.836500      0.224877
  H      -8.846225     -8.099489     -0.248921
  H     -10.437268     -5.504278      0.112863
  H      -9.977003     -4.262833      2.195876
  H      -5.462551     -5.906813      6.534155
  H      -5.363278     -4.137574      6.718892
  H      -5.086354     -5.191022      8.123514
  H      -3.053455     -6.104003      7.160035
  H      -2.987074     -4.067906      8.514537
  H      -3.091999     -3.039744      7.089702
  H      -0.896519     -6.067658      7.863937
  H       1.557837     -5.968415      7.810451
  H       5.366012     -5.063353      8.816600
  H       6.495402     -7.248290      8.452297
  H       5.801899     -8.712454      6.556016
  H       3.997245     -7.956325      5.005975
  H       2.915754     -5.765882      5.331679
  H       1.365836     -1.779785      6.781906
  H      -1.104326     -1.884118      6.853138
  N      -4.328255     -2.575134      4.808609
  N      -4.415330     -1.512379      5.423531
  H      -5.283750     -1.434137      5.991067
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.485822428053
  N      -3.086548     -3.537129      2.282979
  C      -2.713336     -4.492799      1.236699
  C      -2.571885     -5.877081      1.829735
  N      -3.663401     -6.114711      2.806563
  C      -4.954678     -6.422127      2.134292
  C      -6.116641     -6.068392      3.039305
  N      -5.889004     -4.762084      3.677046
  Mo     -4.038757     -4.166804      3.903445
  N      -3.135806     -5.238748      5.317289
  C      -2.409768     -6.431160      4.862779
  C      -3.261885     -7.132070      3.810234
  H      -2.217898     -7.117628      5.700692
  H      -1.423811     -6.157416      4.449246
  H      -4.173377     -7.525225      4.280585
  H      -2.728147     -7.967858      3.326214
  H      -7.033494     -6.062617      2.429825
  H      -6.256544     -6.839455      3.819801
  H      -5.005910     -5.799442      1.231327
  H      -4.989908     -7.480655      1.826816
  H      -1.747283     -4.199386      0.794453
  H      -3.458242     -4.470462      0.417356
  H      -1.621994     -5.930243      2.377694
  H      -2.571080     -6.661018      1.053976
  C      -3.968416     -1.200646      1.950469
  C      -2.770710     -2.145795      1.901251
  C      -1.587756     -1.627060      2.755859
  C      -0.398257     -2.546097      2.663328
  C      -0.182132     -3.542268      3.628823
  C       0.848738     -4.469069      3.484122
  C       1.690158     -4.417591      2.367390
  S       2.942544     -5.654708      2.123095
  C       4.381174     -4.943103      2.887727
  C       5.561702     -5.698671      2.807329
  C       6.724347     -5.237785      3.420909
  C       6.727661     -4.021777      4.112630
  C       5.552500     -3.273975      4.186055
  C       4.377958     -3.727561      3.581088
  C       1.500145     -3.413182      1.407198
  C       0.466639     -2.488690      1.560111
  C      -8.173626     -4.982079      4.693624
  C      -7.100890     -4.050645      4.129387
  C      -7.634114     -3.104862      3.012747
  C      -7.945817     -3.770872      1.703269
  C      -6.970421     -3.863580      0.699554
  C      -7.198028     -4.581748     -0.470611
  C      -8.436874     -5.206883     -0.683206
  S      -8.657170     -6.052237     -2.224933
  C     -10.009451     -7.164587     -1.913063
  C     -11.095335     -7.156322     -2.795832
  C     -12.136609     -8.072054     -2.624502
  C     -12.105557     -8.980813     -1.565909
  C     -11.022462     -8.982279     -0.679272
  C      -9.969180     -8.086502     -0.855097
  C      -9.443789     -5.076813      0.286484
  C      -9.191118     -4.373308      1.462100
  C      -4.906919     -5.126765      7.079623
  C      -3.408397     -5.175937      6.767594
  C      -2.686349     -4.002593      7.458730
  C      -1.186384     -3.955784      7.342134
  C      -0.378381     -5.070858      7.617359
  C       1.012316     -4.991402      7.579671
  C       1.637621     -3.778730      7.249818
  S       3.386269     -3.525427      7.261896
  C       4.092547     -5.145380      7.099570
  C       5.124940     -5.505835      7.977861
  C       5.781622     -6.726042      7.813987
  C       5.407775     -7.594296      6.784970
  C       4.376747     -7.234424      5.913689
  C       3.725836     -6.011130      6.059265
  C       0.842414     -2.658241      6.955615
  C      -0.545439     -2.753841      7.007621
  H      -4.304003     -1.017186      2.978001
  H      -3.684725     -0.233415      1.511181
  H      -4.810011     -1.604042      1.371018
  H      -2.421691     -2.185388      0.855072
  H      -1.923554     -1.533836      3.799937
  H      -1.334849     -0.618211      2.394671
  H      -0.826509     -3.589484      4.508572
  H       0.999666     -5.243562      4.238423
  H       5.564564     -6.650763      2.271872
  H       7.637053     -5.832470      3.352898
  H       7.640008     -3.664071      4.591555
  H       5.534549     -2.330940      4.735222
  H       3.461832     -3.143492      3.670052
  H       2.163190     -3.361838      0.542684
  H       0.322220     -1.715472      0.801203
  H      -8.987467     -4.379117      5.119112
  H      -7.761139     -5.610757      5.495181
  H      -8.610046     -5.635970      3.926955
  H      -6.785432     -3.386127      4.946467
  H      -6.870404     -2.327794      2.855078
  H      -8.533779     -2.606878      3.409250
  H      -5.999598     -3.388241      0.855138
  H      -6.414731     -4.661603     -1.227883
  H     -11.123219     -6.431433     -3.610826
  H     -12.979419     -8.065749     -3.317582
  H     -12.923238     -9.690140     -1.429373
  H     -10.992692     -9.694778      0.147012
  H      -9.116309     -8.089062     -0.173239
  H     -10.420636     -5.531483      0.121712
  H      -9.983669     -4.286707      2.209242
  H      -5.434138     -5.964739      6.604496
  H      -5.360607     -4.190613      6.725055
  H      -5.060637     -5.188681      8.166297
  H      -3.021491     -6.113652      7.200443
  H      -2.964978     -4.065918      8.525910
  H      -3.101540     -3.053682      7.089456
  H      -0.838838     -6.019857      7.903206
  H       1.613834     -5.866268      7.825254
  H       5.409508     -4.829413      8.785219
  H       6.584777     -6.999269      8.500289
  H       5.923045     -8.547815      6.660278
  H       4.094553     -7.895370      5.091951
  H       2.951399     -5.715273      5.354539
  H       1.312673     -1.710817      6.684530
  H      -1.148441     -1.871032      6.780285
  N      -4.334213     -2.627516      4.832992
  N      -4.448389     -1.571459      5.450950
  H      -5.313342     -1.521723      6.028492
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.486064740203
  N      -3.093868     -3.537196      2.292192
  C      -2.715249     -4.496490      1.250228
  C      -2.564980     -5.877721      1.849614
  N      -3.654003     -6.111791      2.829232
  C      -4.940849     -6.428988      2.154072
  C      -6.108808     -6.076219      3.049992
  N      -5.889600     -4.766223      3.682643
  Mo     -4.045475     -4.153321      3.918427
  N      -3.137765     -5.211536      5.337935
  C      -2.405956     -6.404453      4.894050
  C      -3.250477     -7.117645      3.843997
  H      -2.213984     -7.082670      5.738453
  H      -1.420931     -6.128998      4.480997
  H      -4.160375     -7.514214      4.314473
  H      -2.708630     -7.953558      3.369482
  H      -7.020928     -6.073131      2.433964
  H      -6.252808     -6.845285      3.831563
  H      -4.992122     -5.810292      1.248569
  H      -4.967796     -7.489021      1.851088
  H      -1.752117     -4.200043      0.804718
  H      -3.462175     -4.481110      0.433019
  H      -1.612290     -5.927042      2.392667
  H      -2.565469     -6.665002      1.077415
  C      -3.963504     -1.194740      1.941530
  C      -2.768888     -2.144723      1.908661
  C      -1.590729     -1.631316      2.771432
  C      -0.399620     -2.547237      2.671619
  C      -0.184439     -3.552339      3.624645
  C       0.843768     -4.481733      3.467774
  C       1.683882     -4.421630      2.349631
  S       2.935353     -5.660322      2.099109
  C       4.373762     -4.947232      2.866430
  C       5.553720     -5.704554      2.789861
  C       6.714659     -5.245533      3.407305
  C       6.716843     -4.030352      4.100404
  C       5.543598     -3.279060      4.165899
  C       4.370993     -3.729685      3.554367
  C       1.495556     -3.405153      1.402798
  C       0.464951     -2.479949      1.568610
  C      -8.180081     -4.986994      4.684046
  C      -7.106731     -4.053975      4.123111
  C      -7.636671     -3.114078      3.002609
  C      -7.937099     -3.789346      1.694380
  C      -6.958323     -3.877048      0.693268
  C      -7.185194     -4.583269     -0.485436
  C      -8.423490     -5.206459     -0.704765
  S      -8.656019     -6.026832     -2.258995
  C      -9.989203     -7.158376     -1.931394
  C     -11.127562     -7.111070     -2.744170
  C     -12.154328     -8.040157     -2.555301
  C     -12.056069     -9.000736     -1.547714
  C     -10.919412     -9.042108     -0.732146
  C      -9.881132     -8.133672     -0.928168
  C      -9.428841     -5.090566      0.267727
  C      -9.179492     -4.395074      1.448355
  C      -4.913623     -5.096393      7.100538
  C      -3.414644     -5.144451      6.787341
  C      -2.691325     -3.968829      7.474992
  C      -1.191337     -3.931795      7.359207
  C      -0.391414     -5.055275      7.621603
  C       0.999030     -4.987475      7.577081
  C       1.632818     -3.777041      7.255029
  S       3.383789     -3.540048      7.272753
  C       4.074216     -5.163934      7.087521
  C       5.098577     -5.544528      7.965873
  C       5.745153     -6.769203      7.789477
  C       5.366075     -7.622067      6.750437
  C       4.341941     -7.241079      5.878782
  C       3.703267     -6.013113      6.035951
  C       0.846248     -2.647183      6.976100
  C      -0.542178     -2.731584      7.034278
  H      -4.306885     -1.002429      2.964361
  H      -3.673866     -0.231637      1.497445
  H      -4.800871     -1.599510      1.356954
  H      -2.412938     -2.188285      0.865009
  H      -1.931584     -1.550876      3.814954
  H      -1.334373     -0.618350      2.424450
  H      -0.820250     -3.609820      4.508496
  H       0.999096     -5.260015      4.217591
  H       5.556770     -6.657056      2.255341
  H       7.625931     -5.842977      3.345375
  H       7.627032     -3.675730      4.585509
  H       5.526263     -2.333548      4.710732
  H       3.458680     -3.138158      3.631290
  H       2.158655     -3.344786      0.538769
  H       0.322416     -1.696883      0.819405
  H      -8.995355     -4.383867      5.106919
  H      -7.770548     -5.614768      5.487851
  H      -8.615080     -5.640837      3.916830
  H      -6.797323     -3.389976      4.943107
  H      -6.875809     -2.334000      2.845921
  H      -8.540437     -2.617575      3.390867
  H      -5.988150     -3.402662      0.855630
  H      -6.402528     -4.653266     -1.244159
  H     -11.207417     -6.345121     -3.516934
  H     -13.038630     -8.002428     -3.193455
  H     -12.862579     -9.719902     -1.397312
  H     -10.835961     -9.796901      0.051784
  H      -8.985242     -8.170572     -0.305595
  H     -10.405600     -5.543588      0.097384
  H      -9.974476     -4.312980      2.193359
  H      -5.441467     -5.931660      6.621508
  H      -5.367168     -4.157286      6.754300
  H      -5.064437     -5.165501      8.187093
  H      -3.027468     -6.081301      7.221587
  H      -2.969749     -4.026305      8.542603
  H      -3.103790     -3.019539      7.104240
  H      -0.857750     -6.003870      7.899140
  H       1.594541     -5.869522      7.811085
  H       5.384274     -4.881591      8.783956
  H       6.543471     -7.057972      8.474979
  H       5.871422     -8.579611      6.616330
  H       4.054468     -7.889923      5.049538
  H       2.936676     -5.706563      5.327010
  H       1.325065     -1.702518      6.711065
  H      -1.139693     -1.842877      6.815676
  N      -4.356189     -2.605391      4.830970
  N      -4.472245     -1.541530      5.438372
  H      -5.327284     -1.495135      6.029566
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.486050140479
  N      -3.086066     -3.494684      2.278081
  C      -2.716080     -4.446774      1.226287
  C      -2.575661     -5.834844      1.811701
  N      -3.666801     -6.071277      2.788715
  C      -4.956333     -6.374241      2.113708
  C      -6.119181     -6.019886      3.019052
  N      -5.890070     -4.715585      3.659514
  Mo     -4.041258     -4.121729      3.897969
  N      -3.145136     -5.204435      5.306551
  C      -2.417004     -6.393261      4.847504
  C      -3.267736     -7.090631      3.791876
  H      -2.222994     -7.082034      5.682756
  H      -1.432928     -6.113848      4.434903
  H      -4.179500     -7.484678      4.260829
  H      -2.733760     -7.925381      3.306837
  H      -7.033487     -6.005854      2.407939
  H      -6.265425     -6.794025      3.795219
  H      -5.005836     -5.748653      1.212782
  H      -4.992714     -7.431637      1.802368
  H      -1.750622     -4.154293      0.783075
  H      -3.462574     -4.415574      0.409249
  H      -1.623814     -5.893513      2.355225
  H      -2.578832     -6.615374      1.032863
  C      -3.958469     -1.150141      1.945455
  C      -2.763434     -2.099040      1.902642
  C      -1.582650     -1.584713      2.763895
  C      -0.395406     -2.504087      2.672802
  C      -0.192159     -3.505220      3.631602
  C       0.826228     -4.445793      3.482402
  C       1.670357     -4.398626      2.366957
  S       2.912589     -5.649814      2.129966
  C       4.357134     -4.943406      2.892431
  C       5.529331     -5.713143      2.827909
  C       6.691759     -5.260571      3.447141
  C       6.703329     -4.039246      4.128485
  C       5.538662     -3.273137      4.178242
  C       4.364967     -3.716935      3.564775
  C       1.496702     -3.383972      1.415502
  C       0.474051     -2.448460      1.572726
  C      -8.174150     -4.923295      4.678231
  C      -7.102145     -3.997130      4.104237
  C      -7.641209     -3.060845      2.983171
  C      -7.958495     -3.739373      1.679884
  C      -6.999017     -3.813037      0.658846
  C      -7.241948     -4.517367     -0.518315
  C      -8.476337     -5.156528     -0.714371
  S      -8.732327     -5.975398     -2.265716
  C      -9.972358     -7.193648     -1.888784
  C     -11.133197     -7.235017     -2.670317
  C     -12.086279     -8.231975     -2.445299
  C     -11.894019     -9.172433     -1.432303
  C     -10.736132     -9.124503     -0.648204
  C      -9.769984     -8.147921     -0.880733
  C      -9.461360     -5.058215      0.280103
  C      -9.197622     -4.361010      1.456788
  C      -4.928437     -5.101159      7.059294
  C      -3.427637     -5.156939      6.756109
  C      -2.699457     -3.999428      7.470939
  C      -1.198643     -3.970008      7.365215
  C      -0.408695     -5.102212      7.622082
  C       0.982278     -5.045412      7.582899
  C       1.626759     -3.837521      7.272188
  S       3.379678     -3.614467      7.289422
  C       4.059708     -5.240168      7.089503
  C       5.094613     -5.625293      7.953028
  C       5.736091     -6.850594      7.763586
  C       5.340138     -7.699496      6.727748
  C       4.303996     -7.314112      5.871832
  C       3.670548     -6.085729      6.041742
  C       0.850128     -2.699382      7.000909
  C      -0.539135     -2.772457      7.054498
  H      -4.303060     -0.969037      2.969745
  H      -3.669601     -0.182083      1.511844
  H      -4.794524     -1.549907      1.355926
  H      -2.411418     -2.133982      0.857280
  H      -1.923189     -1.496048      3.806903
  H      -1.322430     -0.575182      2.409912
  H      -0.832700     -3.549190      4.513539
  H       0.972127     -5.219484      4.237734
  H       5.524718     -6.671096      2.303536
  H       7.595933     -5.869750      3.398081
  H       7.614666     -3.689494      4.614856
  H       5.530452     -2.320369      4.710482
  H       3.458712     -3.114638      3.628030
  H       2.164483     -3.334739      0.554404
  H       0.341187     -1.667941      0.819168
  H      -8.986003     -4.315291      5.100486
  H      -7.762276     -5.546270      5.484414
  H      -8.614147     -5.581874      3.918221
  H      -6.784359     -3.328438      4.917364
  H      -6.880551     -2.283220      2.815454
  H      -8.539305     -2.561579      3.380841
  H      -6.032357     -3.325264      0.800788
  H      -6.474432     -4.574142     -1.293251
  H     -11.288330     -6.484098     -3.446273
  H     -12.988015     -8.262578     -3.058892
  H     -12.643407     -9.944750     -1.253379
  H     -10.578400     -9.863505      0.139331
  H      -8.857228     -8.118029     -0.283978
  H     -10.435680     -5.523352      0.128536
  H      -9.979138     -4.289732      2.216773
  H      -5.460074     -5.920307      6.557364
  H      -5.370175     -4.150725      6.728948
  H      -5.089802     -5.191492      8.142708
  H      -3.051080     -6.104014      7.177306
  H      -2.984536     -4.076517      8.535349
  H      -3.104124     -3.040342      7.117316
  H      -0.884204     -6.049746      7.887236
  H       1.570266     -5.935312      7.808265
  H       5.391624     -4.965537      8.769661
  H       6.543082     -7.143994      8.436756
  H       5.841404     -8.657707      6.583828
  H       4.002386     -7.960590      5.045923
  H       2.891564     -5.774061      5.347715
  H       1.337991     -1.757657      6.742663
  H      -1.128657     -1.877219      6.841024
  N      -4.327652     -2.580338      4.828994
  N      -4.424299     -1.517950      5.443590
  H      -5.268163     -1.468707      6.049461
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.486172469428
  N      -3.086414     -3.526686      2.300970
  C      -2.711547     -4.483352      1.255150
  C      -2.570278     -5.868317      1.847690
  N      -3.664416     -6.102577      2.821775
  C      -4.949914     -6.412630      2.142604
  C      -6.117981     -6.058355      3.041110
  N      -5.894014     -4.752740      3.680512
  Mo     -4.048081     -4.148690      3.919371
  N      -3.146295     -5.217110      5.334486
  C      -2.419038     -6.410295      4.885417
  C      -3.266976     -7.114839      3.832290
  H      -2.228875     -7.093231      5.726326
  H      -1.432874     -6.135982      4.474146
  H      -4.179577     -7.506570      4.301576
  H      -2.731013     -7.952278      3.354012
  H      -7.028936     -6.046537      2.424631
  H      -6.267864     -6.831239      3.817876
  H      -4.997295     -5.790815      1.238940
  H      -4.981381     -7.471372      1.835149
  H      -1.745429     -4.191194      0.813148
  H      -3.455914     -4.457618      0.435985
  H      -1.620090     -5.922224      2.394562
  H      -2.569255     -6.652507      1.072480
  C      -3.946876     -1.177267      1.968853
  C      -2.757486     -2.133039      1.924156
  C      -1.572746     -1.625632      2.784548
  C      -0.385979     -2.544321      2.681581
  C      -0.179339     -3.555303      3.629292
  C       0.838991     -4.493392      3.466567
  C       1.681273     -4.433510      2.350564
  S       2.926093     -5.679439      2.099830
  C       4.372320     -4.973085      2.858866
  C       5.544221     -5.743135      2.791939
  C       6.708209     -5.290599      3.408164
  C       6.721671     -4.069308      4.089581
  C       5.557166     -3.303112      4.142232
  C       4.382036     -3.746600      3.531285
  C       1.504407     -3.409024      1.410274
  C       0.480881     -2.476522      1.579890
  C      -8.182609     -4.967672      4.689780
  C      -7.109416     -4.038547      4.122789
  C      -7.644686     -3.100352      3.001193
  C      -7.950209     -3.775801      1.693635
  C      -6.980627     -3.848598      0.681812
  C      -7.213273     -4.548192     -0.499800
  C      -8.447646     -5.183336     -0.710883
  S      -8.685418     -5.993947     -2.268995
  C      -9.986696     -7.159536     -1.934641
  C     -11.141515     -7.124332     -2.725198
  C     -12.143144     -8.079835     -2.533470
  C     -12.003881     -9.054869     -1.544791
  C     -10.851742     -9.083433     -0.751329
  C      -9.838207     -8.148316     -0.950773
  C      -9.441924     -5.086785      0.274315
  C      -9.188007     -4.394181      1.456122
  C      -4.922043     -5.107066      7.094319
  C      -3.422222     -5.154144      6.784991
  C      -2.700286     -3.981982      7.481643
  C      -1.200654     -3.937052      7.363094
  C      -0.394904     -5.057011      7.624823
  C       0.995087     -4.983452      7.574426
  C       1.622312     -3.770634      7.247575
  S       3.372701     -3.526641      7.244128
  C       4.069877     -5.148715      7.077080
  C       5.104569     -5.510763      7.950679
  C       5.756785     -6.733781      7.783755
  C       5.372169     -7.602677      6.760211
  C       4.336074     -7.240249      5.894258
  C       3.691624     -6.014799      6.042252
  C       0.829658     -2.645145      6.970160
  C      -0.558131     -2.735066      7.034151
  H      -4.284582     -0.988281      2.993982
  H      -3.654938     -0.213336      1.528172
  H      -4.788389     -1.575463      1.386111
  H      -2.406927     -2.170067      0.878357
  H      -1.909614     -1.544789      3.829473
  H      -1.312917     -0.613607      2.437391
  H      -0.817167     -3.610882      4.512716
  H       0.985854     -5.276669      4.211590
  H       5.538120     -6.701414      2.268170
  H       7.612147     -5.899966      3.357022
  H       7.634204     -3.719862      4.573906
  H       5.549924     -2.350606      4.674968
  H       3.475851     -3.144435      3.597545
  H       2.170087     -3.349534      0.548212
  H       0.345075     -1.688530      0.834694
  H      -8.996044     -4.361479      5.111545
  H      -7.773171     -5.593474      5.495089
  H      -8.619735     -5.623407      3.925724
  H      -6.796946     -3.371301      4.939169
  H      -6.885714     -2.319341      2.841452
  H      -8.547214     -2.605367      3.394115
  H      -6.014109     -3.364046      0.835147
  H      -6.438189     -4.603269     -1.267367
  H     -11.253387     -6.347199     -3.482501
  H     -13.040119     -8.051547     -3.154079
  H     -12.790429     -9.795214     -1.392054
  H     -10.736037     -9.849869      0.017007
  H      -8.929473     -8.177828     -0.347731
  H     -10.415776     -5.549104      0.111907
  H      -9.976746     -4.324072      2.208731
  H      -5.448607     -5.938969      6.608142
  H      -5.373434     -4.166201      6.749824
  H      -5.078346     -5.180734      8.179739
  H      -3.035846     -6.092809      7.215914
  H      -2.975888     -4.050776      8.549153
  H      -3.117493     -3.030724      7.121658
  H      -0.856715     -6.007482      7.903344
  H       1.595736     -5.863909      7.803887
  H       5.393195     -4.835125      8.757234
  H       6.563632     -7.009175      8.464665
  H       5.882482     -8.558553      6.633730
  H       4.043144     -7.902528      5.077812
  H       2.911959     -5.720637      5.341432
  H       1.303573     -1.699867      6.698890
  H      -1.160214     -1.849536      6.815368
  N      -4.348579     -2.605363      4.842445
  N      -4.463332     -1.542885      5.453467
  H      -5.302095     -1.511277      6.067821
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.486235213154
  N      -3.098065     -3.543698      2.339250
  C      -2.723843     -4.504865      1.297712
  C      -2.582677     -5.887024      1.896358
  N      -3.678267     -6.117061      2.869204
  C      -4.958607     -6.433474      2.184788
  C      -6.131408     -6.079288      3.073412
  N      -5.908474     -4.775216      3.713117
  Mo     -4.066019     -4.158630      3.959023
  N      -3.159261     -5.214532      5.379451
  C      -2.435225     -6.412127      4.937028
  C      -3.282615     -7.122455      3.887394
  H      -2.247444     -7.090289      5.782392
  H      -1.447777     -6.143291      4.525144
  H      -4.196218     -7.509421      4.358675
  H      -2.747182     -7.963890      3.415516
  H      -7.037589     -6.065981      2.450043
  H      -6.289320     -6.851748      3.849009
  H      -5.002249     -5.814528      1.278885
  H      -4.985555     -7.493236      1.880342
  H      -1.757328     -4.215593      0.854608
  H      -3.467744     -4.481848      0.478050
  H      -1.633134     -5.937626      2.444436
  H      -2.580057     -6.674859      1.124859
  C      -3.936587     -1.186702      2.010523
  C      -2.756928     -2.154164      1.960181
  C      -1.562830     -1.660136      2.814674
  C      -0.383322     -2.586436      2.695316
  C      -0.179051     -3.610170      3.628692
  C       0.833278     -4.552015      3.451676
  C       1.672931     -4.482692      2.334491
  S       2.913615     -5.729505      2.069327
  C       4.369067     -5.022287      2.809864
  C       5.537702     -5.796731      2.739303
  C       6.708104     -5.343514      3.343092
  C       6.731216     -4.117276      4.015003
  C       5.569863     -3.346377      4.070854
  C       4.388503     -3.790377      3.472835
  C       1.497662     -3.446648      1.406411
  C       0.479862     -2.510721      1.590931
  C      -8.204143     -4.994437      4.706949
  C      -7.127118     -4.063680      4.150224
  C      -7.654487     -3.122703      3.026453
  C      -7.942141     -3.791638      1.711383
  C      -6.959392     -3.856482      0.711259
  C      -7.175138     -4.549359     -0.477272
  C      -8.405471     -5.186547     -0.708525
  S      -8.614169     -5.989583     -2.274339
  C      -9.944842     -7.133838     -1.984460
  C     -11.082904     -7.063608     -2.796869
  C     -12.106097     -8.002524     -2.640635
  C     -12.004381     -8.996106     -1.665959
  C     -10.869239     -9.059724     -0.850551
  C      -9.834544     -8.140805     -1.014303
  C      -9.411894     -5.098959      0.264780
  C      -9.174757     -4.412101      1.453877
  C      -4.924258     -5.102263      7.150435
  C      -3.426330     -5.140927      6.830958
  C      -2.706853     -3.958022      7.511163
  C      -1.209634     -3.902875      7.370481
  C      -0.391459     -5.012857      7.635780
  C       0.996928     -4.929379      7.563227
  C       1.609759     -3.716917      7.209325
  S       3.357965     -3.459080      7.173623
  C       4.067843     -5.078607      7.036949
  C       5.110758     -5.414718      7.910913
  C       5.772336     -6.635248      7.763114
  C       5.389312     -7.526393      6.758365
  C       4.345288     -7.189461      5.891473
  C       3.691295     -5.967135      6.020527
  C       0.804313     -2.601620      6.927838
  C      -0.581594     -2.701064      7.014143
  H      -4.263195     -0.988227      3.037422
  H      -3.639413     -0.228255      1.561465
  H      -4.787079     -1.580293      1.437784
  H      -2.410671     -2.193982      0.913019
  H      -1.892059     -1.583501      3.862465
  H      -1.297639     -0.647815      2.472424
  H      -0.814369     -3.671504      4.512167
  H       0.977402     -5.345978      4.186415
  H       5.524287     -6.758897      2.222801
  H       7.609419     -5.956584      3.289638
  H       7.648750     -3.767307      4.489416
  H       5.570246     -2.389882      4.596491
  H       3.484480     -3.185441      3.542854
  H       2.160671     -3.380404      0.542815
  H       0.345685     -1.713197      0.855671
  H      -9.020212     -4.389279      5.125045
  H      -7.800634     -5.623257      5.513007
  H      -8.635948     -5.647446      3.937537
  H      -6.821147     -3.397827      4.970118
  H      -6.896397     -2.338261      2.879433
  H      -8.563151     -2.633084      3.411888
  H      -5.995654     -3.371315      0.879796
  H      -6.389907     -4.597616     -1.235007
  H     -11.164177     -6.272937     -3.543969
  H     -12.989800     -7.947401     -3.278227
  H     -12.807261     -9.724094     -1.541217
  H     -10.783289     -9.840951     -0.093305
  H      -8.938237     -8.198547     -0.395142
  H     -10.382075     -5.563813      0.088383
  H      -9.973207     -4.349438      2.196867
  H      -5.447940     -5.942063      6.674679
  H      -5.384599     -4.167875      6.799915
  H      -5.073709     -5.167089      8.237384
  H      -3.030164     -6.072988      7.267368
  H      -2.968397     -4.021576      8.582487
  H      -3.135833     -3.012359      7.150562
  H      -0.841865     -5.962638      7.934600
  H       1.607731     -5.801730      7.795696
  H       5.398353     -4.721002      8.702287
  H       6.585556     -6.891090      8.444064
  H       5.907738     -8.479745      6.646666
  H       4.054111     -7.869308      5.089000
  H       2.904496     -5.690617      5.320678
  H       1.266889     -1.657145      6.635076
  H      -1.193881     -1.823729      6.790666
  N      -4.373391     -2.613247      4.875578
  N      -4.501564     -1.548545      5.480468
  H      -5.329113     -1.533487      6.110706
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.486356570189
  N      -3.095356     -3.577065      2.366696
  C      -2.718612     -4.542242      1.329865
  C      -2.584330     -5.923179      1.932735
  N      -3.686716     -6.147896      2.899387
  C      -4.963128     -6.464526      2.208109
  C      -6.140377     -6.105718      3.091032
  N      -5.916219     -4.802854      3.733321
  Mo     -4.074155     -4.186825      3.982818
  N      -3.172260     -5.237950      5.409018
  C      -2.454025     -6.441890      4.974417
  C      -3.300159     -7.150908      3.923048
  H      -2.276269     -7.118704      5.823083
  H      -1.461725     -6.181648      4.568552
  H      -4.217946     -7.530150      4.392478
  H      -2.767827     -7.997374      3.456688
  H      -7.043078     -6.087065      2.462212
  H      -6.306829     -6.878892      3.864059
  H      -5.001441     -5.848407      1.300020
  H      -4.989996     -7.525017      1.906211
  H      -1.749342     -4.257518      0.889800
  H      -3.458649     -4.518178      0.506748
  H      -1.637999     -5.973778      2.486146
  H      -2.578530     -6.713306      1.163642
  C      -3.912899     -1.210364      2.047059
  C      -2.743936     -2.190205      1.987965
  C      -1.540367     -1.705806      2.836510
  C      -0.364862     -2.634892      2.707736
  C      -0.168280     -3.671340      3.628655
  C       0.840176     -4.616145      3.441840
  C       1.684074     -4.535200      2.328163
  S       2.924801     -5.780960      2.057145
  C       4.389563     -5.060553      2.766871
  C       5.558442     -5.834120      2.692370
  C       6.735387     -5.370928      3.276016
  C       6.764528     -4.135865      3.930943
  C       5.602838     -3.365439      3.989729
  C       4.415247     -3.819169      3.412168
  C       1.515590     -3.486839      1.412761
  C       0.501771     -2.549021      1.606595
  C      -8.214362     -5.020729      4.722665
  C      -7.134664     -4.090823      4.169708
  C      -7.657626     -3.146550      3.046070
  C      -7.933323     -3.810978      1.726634
  C      -6.941041     -3.870073      0.735140
  C      -7.144268     -4.557845     -0.458077
  C      -8.371451     -5.196655     -0.703639
  S      -8.559430     -5.994266     -2.273885
  C      -9.932427     -7.095987     -2.018973
  C     -11.067975     -6.959343     -2.826593
  C     -12.124564     -7.864576     -2.696711
  C     -12.057564     -8.890762     -1.753162
  C     -10.924677     -9.020985     -0.942793
  C      -9.857453     -8.135396     -1.080491
  C      -9.386450     -5.115363      0.260722
  C      -9.161770     -4.432705      1.454753
  C      -4.931566     -5.126920      7.184488
  C      -3.434012     -5.152616      6.861347
  C      -2.725074     -3.956936      7.529913
  C      -1.231322     -3.879295      7.369585
  C      -0.392894     -4.973718      7.635107
  C       0.992655     -4.869962      7.542237
  C       1.581813     -3.652283      7.167307
  S       3.325144     -3.369306      7.097877
  C       4.055931     -4.983350      7.011838
  C       5.089186     -5.289476      7.907247
  C       5.764384     -6.506676      7.794512
  C       5.403927     -7.422376      6.803937
  C       4.369064     -7.114763      5.914897
  C       3.702011     -5.896659      6.009204
  C       0.755700     -2.552290      6.885517
  C      -0.627120     -2.671884      6.991764
  H      -4.225828     -1.002402      3.076199
  H      -3.611156     -0.257599      1.589154
  H      -4.773603     -1.598518      1.485946
  H      -2.404403     -2.231659      0.938602
  H      -1.862894     -1.632249      3.886739
  H      -1.272944     -0.693310      2.496528
  H      -0.806218     -3.739161      4.510579
  H       0.979212     -5.420166      4.166774
  H       5.540574     -6.802971      2.188672
  H       7.636825     -5.983624      3.220375
  H       7.686984     -3.778154      4.389748
  H       5.608611     -2.401536      4.501699
  H       3.510806     -3.215346      3.485114
  H       2.181728     -3.412409      0.552248
  H       0.373204     -1.741479      0.881375
  H      -9.029628     -4.414670      5.141012
  H      -7.813926     -5.652908      5.527691
  H      -8.646349     -5.670764      3.950830
  H      -6.829745     -3.426461      4.991119
  H      -6.900064     -2.360116      2.907195
  H      -8.569541     -2.660013      3.427580
  H      -5.979084     -3.385274      0.914731
  H      -6.351604     -4.601037     -1.208360
  H     -11.120369     -6.144105     -3.549440
  H     -13.006342     -7.758107     -3.330395
  H     -12.886083     -9.592840     -1.649202
  H     -10.866476     -9.827982     -0.210379
  H      -8.962402     -8.246046     -0.466293
  H     -10.353879     -5.582088      0.074482
  H      -9.967510     -4.375344      2.190265
  H      -5.447005     -5.977405      6.718619
  H      -5.402101     -4.201538      6.823384
  H      -5.079438     -5.180705      8.272221
  H      -3.026487     -6.076571      7.304511
  H      -2.972450     -4.021994      8.604482
  H      -3.172731     -3.018481      7.173760
  H      -0.824861     -5.927054      7.949291
  H       1.619945     -5.730432      7.774587
  H       5.358726     -4.575560      8.686815
  H       6.570756     -6.740357      8.491360
  H       5.933706     -8.372294      6.719521
  H       4.096217     -7.814540      5.123286
  H       2.921733     -5.640308      5.294474
  H       1.200269     -1.604591      6.575731
  H      -1.256308     -1.807098      6.766347
  N      -4.388648     -2.640893      4.895735
  N      -4.531127     -1.575201      5.496872
  H      -5.352161     -1.575019      6.135787
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.486473653939
  N      -3.091950     -3.609866      2.393411
  C      -2.711807     -4.579414      1.362083
  C      -2.584704     -5.958797      1.969765
  N      -3.694533     -6.177936      2.929467
  C      -4.966783     -6.494763      2.230928
  C      -6.148635     -6.130867      3.108215
  N      -5.923254     -4.829057      3.753168
  Mo     -4.081483     -4.214199      4.006029
  N      -3.185706     -5.260645      5.438670
  C      -2.473435     -6.471084      5.012420
  C      -3.317863     -7.178504      3.958776
  H      -2.306613     -7.146592      5.864409
  H      -1.475921     -6.219864      4.613544
  H      -4.240136     -7.549559      4.425962
  H      -2.788834     -8.030209      3.498237
  H      -7.047899     -6.106737      2.473882
  H      -6.323759     -6.904812      3.878494
  H      -4.999635     -5.881808      1.320460
  H      -4.993732     -7.556048      1.931840
  H      -1.739538     -4.299376      0.925565
  H      -3.447359     -4.554608      0.534968
  H      -1.641990     -6.008856      2.529154
  H      -2.574961     -6.751573      1.203492
  C      -3.888635     -1.233648      2.082489
  C      -2.730641     -2.225831      2.014392
  C      -1.517161     -1.750016      2.855798
  C      -0.345533     -2.681549      2.718546
  C      -0.157278     -3.729882      3.627704
  C       0.847379     -4.677919      3.432168
  C       1.696157     -4.586078      2.322325
  S       2.937615     -5.830583      2.046932
  C       4.410789     -5.096997      2.726339
  C       5.579651     -5.870399      2.650601
  C       6.762422     -5.397139      3.214710
  C       6.797049     -4.152523      3.850570
  C       5.635323     -3.381851      3.909464
  C       4.442242     -3.845376      3.351799
  C       1.534871     -3.526136      1.419064
  C       0.525086     -2.586347      1.621155
  C      -8.222831     -5.045766      4.740145
  C      -7.141312     -4.116668      4.189347
  C      -7.661021     -3.169854      3.065751
  C      -7.924280     -3.830973      1.742794
  C      -6.922459     -3.883770      0.760085
  C      -7.112097     -4.567788     -0.436962
  C      -8.335094     -5.210125     -0.696098
  S      -8.501313     -6.004153     -2.269405
  C      -9.915542     -7.060016     -2.049042
  C     -11.046519     -6.855486     -2.848911
  C     -12.135349     -7.725076     -2.745361
  C     -12.103962     -8.783393     -1.835862
  C     -10.975366     -8.981688     -1.033605
  C      -9.876699     -8.131363     -1.145285
  C      -9.358748     -5.135409      0.258971
  C      -9.147577     -4.455637      1.457117
  C      -4.940002     -5.151001      7.217862
  C      -3.442792     -5.163738      6.891628
  C      -2.744760     -3.955783      7.549074
  C      -1.255264     -3.856584      7.368361
  C      -0.397476     -4.935420      7.634213
  C       0.984539     -4.812670      7.520133
  C       1.550282     -3.591108      7.123246
  S       3.287902     -3.284930      7.018831
  C       4.038561     -4.892044      6.982112
  C       5.061328     -5.169366      7.897834
  C       5.749264     -6.382525      7.818455
  C       5.411164     -7.320634      6.841468
  C       4.386389     -7.040986      5.931135
  C       3.707321     -5.827816      5.992354
  C       0.704411     -2.506364      6.841070
  C      -0.674775     -2.644835      6.968088
  H      -4.186839     -1.015675      3.113758
  H      -3.583006     -0.286918      1.614880
  H      -4.759802     -1.616641      1.534058
  H      -2.398591     -2.269286      0.962642
  H      -1.832453     -1.678411      3.908496
  H      -1.247899     -0.737707      2.516713
  H      -0.798464     -3.803051      4.507912
  H       0.981012     -5.491228      4.148018
  H       5.557733     -6.846462      2.161208
  H       7.663728     -6.010036      3.159101
  H       7.723779     -3.786973      4.294297
  H       5.646221     -2.409883      4.405942
  H       3.537579     -3.242146      3.425473
  H       2.204688     -3.444145      0.562107
  H       0.402638     -1.769348      0.905584
  H      -9.037159     -4.438847      5.159074
  H      -7.824557     -5.680668      5.544175
  H      -8.655414     -5.693520      3.966707
  H      -6.836961     -3.453113      5.011538
  H      -6.904631     -2.381059      2.934278
  H      -8.576272     -2.686706      3.443403
  H      -5.962878     -3.398265      0.950408
  H      -6.311905     -4.605774     -1.179497
  H     -11.069290     -6.016227     -3.545290
  H     -13.013638     -7.566131     -3.372804
  H     -12.957277     -9.458011     -1.752656
  H     -10.945647     -9.814059     -0.328431
  H      -8.984343     -8.296392     -0.538748
  H     -10.322638     -5.605619      0.063404
  H      -9.960658     -4.404009      2.184924
  H      -5.446755     -6.012015      6.761696
  H      -5.420381     -4.234928      6.845722
  H      -5.087236     -5.193514      8.306134
  H      -3.024108     -6.079488      7.341404
  H      -2.977596     -4.022530      8.626755
  H      -3.210812     -3.024494      7.198344
  H      -0.811252     -5.891326      7.964504
  H       1.627647     -5.661169      7.752531
  H       5.312859     -4.436877      8.665979
  H       6.548249     -6.595210      8.530340
  H       5.951634     -8.266482      6.783026
  H       4.131920     -7.758993      5.149907
  H       2.934378     -5.589984      5.263281
  H       1.131289     -1.556612      6.513193
  H      -1.320337     -1.792815      6.740379
  N      -4.403399     -2.667601      4.915281
  N      -4.561123     -1.600902      5.512252
  H      -5.374945     -1.616195      6.160188
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.486564289108
  N      -3.086246     -3.641465      2.411691
  C      -2.702034     -4.614263      1.384912
  C      -2.581316     -5.992280      1.996468
  N      -3.698270     -6.207224      2.949507
  C      -4.967841     -6.525988      2.246595
  C      -6.152757     -6.158125      3.122607
  N      -5.927285     -4.856002      3.769280
  Mo     -4.085604     -4.242653      4.019070
  N      -3.193729     -5.285084      5.456768
  C      -2.485684     -6.500523      5.037947
  C      -3.329245     -7.206008      3.982720
  H      -2.328812     -7.175666      5.892227
  H      -1.483441     -6.256247      4.646312
  H      -4.255322     -7.568795      4.448848
  H      -2.804408     -8.062609      3.526495
  H      -7.050876     -6.130725      2.485984
  H      -6.331758     -6.932967      3.890864
  H      -4.998484     -5.916838      1.333547
  H      -4.994388     -7.588258      1.951213
  H      -1.727133     -4.337745      0.951797
  H      -3.433364     -4.588717      0.554052
  H      -1.642422     -6.041067      2.562220
  H      -2.566787     -6.787447      1.232810
  C      -3.870454     -1.258506      2.112019
  C      -2.721055     -2.259661      2.031418
  C      -1.497459     -1.786294      2.862040
  C      -0.327035     -2.717580      2.722702
  C      -0.146911     -3.773504      3.625851
  C       0.858014     -4.722032      3.428337
  C       1.712532     -4.622418      2.322789
  S       2.953760     -5.867377      2.047550
  C       4.438869     -5.117261      2.682372
  C       5.607182     -5.890939      2.602207
  C       6.799274     -5.404449      3.135469
  C       6.843085     -4.146611      3.743696
  C       5.681464     -3.375585      3.806258
  C       4.479481     -3.852289      3.280451
  C       1.557555     -3.555787      1.426334
  C       0.549864     -2.615313      1.630920
  C      -8.223244     -5.075117      4.764604
  C      -7.144434     -4.145195      4.209954
  C      -7.666888     -3.196978      3.088264
  C      -7.921781     -3.855158      1.763122
  C      -6.912898     -3.902508      0.787238
  C      -7.090950     -4.585415     -0.411470
  C      -8.309749     -5.232396     -0.680393
  S      -8.457486     -6.025653     -2.254936
  C      -9.916256     -7.026582     -2.071483
  C     -11.035029     -6.751213     -2.867261
  C     -12.158323     -7.578688     -2.793773
  C     -12.172559     -8.665875     -1.918335
  C     -11.055861     -8.935299     -1.120402
  C      -9.923450     -8.126562     -1.202255
  C      -9.340562     -5.161743      0.266787
  C      -9.140445     -4.483175      1.467493
  C      -4.943763     -5.175154      7.238154
  C      -3.446619     -5.177215      6.910464
  C      -2.758269     -3.959803      7.559808
  C      -1.273065     -3.840637      7.362126
  C      -0.398433     -4.905543      7.627600
  C       0.980037     -4.766717      7.493618
  C       1.524482     -3.542424      7.076827
  S       3.255799     -3.217143      6.935036
  C       4.023581     -4.817204      6.971693
  C       5.010268     -5.065659      7.933216
  C       5.707799     -6.276037      7.908486
  C       5.414058     -7.237520      6.940301
  C       4.425108     -6.986027      5.982909
  C       3.737401     -5.776294      5.989972
  C       0.661328     -2.470641      6.796699
  C      -0.713887     -2.625226      6.943173
  H      -4.151347     -1.031439      3.146141
  H      -3.565140     -0.317228      1.633461
  H      -4.752701     -1.638753      1.579404
  H      -2.399873     -2.304746      0.976301
  H      -1.804885     -1.711858      3.916874
  H      -1.230259     -0.775311      2.517538
  H      -0.795382     -3.849944      4.502500
  H       0.988127     -5.540726      4.138585
  H       5.578464     -6.876312      2.132230
  H       7.700254     -6.017541      3.077080
  H       7.776798     -3.770419      4.163186
  H       5.700734     -2.392736      4.280608
  H       3.574987     -3.249470      3.357085
  H       2.231432     -3.469620      0.572985
  H       0.432865     -1.792422      0.921285
  H      -9.036369     -4.468900      5.186826
  H      -7.821939     -5.710638      5.566674
  H      -8.658018     -5.722946      3.992369
  H      -6.837702     -3.481144      5.030674
  H      -6.912826     -2.405332      2.960716
  H      -8.584382     -2.717915      3.465556
  H      -5.955522     -3.415780      0.985362
  H      -6.284722     -4.619268     -1.147639
  H     -11.020448     -5.890985     -3.537789
  H     -13.027172     -7.364857     -3.417979
  H     -13.052642     -9.307809     -1.858583
  H     -11.062479     -9.790036     -0.441970
  H      -9.039969     -8.348017     -0.600105
  H     -10.301180     -5.635766      0.064713
  H      -9.959295     -4.436173      2.189116
  H      -5.442999     -6.043682      6.787854
  H      -5.431697     -4.266080      6.858415
  H      -5.091598     -5.210492      8.326571
  H      -3.019226     -6.086007      7.366185
  H      -2.978350     -4.029549      8.639956
  H      -3.240741     -3.034765      7.215215
  H      -0.795983     -5.863572      7.971203
  H       1.636934     -5.604806      7.725065
  H       5.226918     -4.313194      8.692442
  H       6.479722     -6.468031      8.655222
  H       5.962716     -8.180340      6.924487
  H       4.206609     -7.723835      5.209363
  H       2.991097     -5.556305      5.227976
  H       1.072470     -1.519240      6.453792
  H      -1.373752     -1.784385      6.715093
  N      -4.415113     -2.696101      4.925049
  N      -4.585186     -1.629249      5.519176
  H      -5.396288     -1.655035      6.170279
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.485269570479
  N      -3.079543     -3.769641      2.467833
  C      -2.710201     -4.734492      1.423756
  C      -2.616744     -6.122798      2.018361
  N      -3.732443     -6.330470      2.973382
  C      -5.012809     -6.614741      2.268651
  C      -6.196944     -6.242915      3.116063
  N      -5.952660     -4.954520      3.782662
  Mo     -4.098175     -4.376926      4.058650
  N      -3.200522     -5.426597      5.483778
  C      -2.506135     -6.647112      5.048928
  C      -3.367323     -7.343775      3.997874
  H      -2.346601     -7.328010      5.898831
  H      -1.508598     -6.404488      4.640770
  H      -4.293115     -7.706439      4.463967
  H      -2.849824     -8.200408      3.532791
  H      -7.079741     -6.203024      2.462195
  H      -6.398308     -7.016512      3.878577
  H      -5.021705     -5.991562      1.365434
  H      -5.054602     -7.673052      1.963948
  H      -1.731540     -4.464935      0.994605
  H      -3.442382     -4.695274      0.593946
  H      -1.680571     -6.204388      2.587045
  H      -2.621475     -6.905953      1.241599
  C      -3.847597     -1.387944      2.191698
  C      -2.700846     -2.392351      2.107173
  C      -1.495524     -1.950358      2.967363
  C      -0.327764     -2.893270      2.818973
  C      -0.148822     -3.973200      3.698762
  C       0.858067     -4.907256      3.485976
  C       1.714316     -4.783856      2.392629
  S       2.951694     -6.014280      2.079984
  C       4.431536     -5.254872      2.699926
  C       5.611892     -6.001219      2.564527
  C       6.806686     -5.506443      3.079150
  C       6.842744     -4.264334      3.724949
  C       5.667278     -3.523583      3.847866
  C       4.462100     -4.009842      3.338013
  C       1.564411     -3.699788      1.515407
  C       0.552859     -2.764962      1.735074
  C      -8.288604     -5.127787      4.704982
  C      -7.163118     -4.220126      4.211636
  C      -7.618231     -3.230552      3.098833
  C      -7.868757     -3.856087      1.755234
  C      -6.843533     -3.950650      0.802823
  C      -7.030690     -4.623374     -0.401186
  C      -8.274656     -5.202676     -0.699461
  S      -8.429988     -5.999902     -2.277730
  C      -9.972322     -6.880567     -2.156794
  C     -11.031127     -6.506259     -2.986664
  C     -12.236612     -7.211783     -2.934249
  C     -12.388636     -8.279261     -2.048762
  C     -11.327843     -8.652322     -1.213779
  C     -10.117102     -7.962296     -1.272019
  C      -9.327076     -5.075630      0.222783
  C      -9.115053     -4.414530      1.432529
  C      -4.914235     -5.355455      7.312637
  C      -3.430151     -5.309127      6.936582
  C      -2.773999     -4.044724      7.526992
  C      -1.300257     -3.845613      7.284788
  C      -0.349746     -4.836851      7.583033
  C       1.020471     -4.611634      7.420911
  C       1.471132     -3.378047      6.921510
  S       3.170205     -2.938267      6.704027
  C       4.086133     -4.455644      6.869191
  C       5.131150     -4.490203      7.804774
  C       5.941882     -5.620524      7.901471
  C       5.706251     -6.724582      7.076056
  C       4.659905     -6.693362      6.151819
  C       3.854765     -5.560472      6.037843
  C       0.529068     -2.380935      6.606269
  C      -0.829603     -2.615554      6.796801
  H      -4.138387     -1.180898      3.229616
  H      -3.524701     -0.441335      1.734311
  H      -4.729266     -1.745170      1.643899
  H      -2.363117     -2.423017      1.057016
  H      -1.822453     -1.896780      4.017727
  H      -1.222386     -0.933352      2.647624
  H      -0.793979     -4.065546      4.562611
  H       0.979106     -5.746800      4.165208
  H       5.589097     -6.973497      2.067610
  H       7.719572     -6.095040      2.972364
  H       7.781118     -3.881663      4.128535
  H       5.674682     -2.557877      4.357457
  H       3.547578     -3.428988      3.466191
  H       2.238531     -3.594084      0.664120
  H       0.435158     -1.927331      1.042567
  H      -9.096273     -4.508894      5.118858
  H      -7.930178     -5.794741      5.500293
  H      -8.718953     -5.741313      3.902281
  H      -6.862679     -3.588002      5.058428
  H      -6.832731     -2.462172      3.006960
  H      -8.530626     -2.727487      3.458352
  H      -5.870590     -3.507596      1.023673
  H      -6.213615     -4.697489     -1.123762
  H     -10.911625     -5.659263     -3.662544
  H     -13.062141     -6.920587     -3.586518
  H     -13.331772     -8.826755     -2.009412
  H     -11.440061     -9.488389     -0.521400
  H      -9.279904     -8.237267     -0.628808
  H     -10.308016     -5.491175     -0.005539
  H      -9.942877     -4.324803      2.140809
  H      -5.393180     -6.257523      6.909520
  H      -5.455488     -4.478483      6.932510
  H      -5.014205     -5.370610      8.407858
  H      -2.963023     -6.193862      7.401206
  H      -2.966304     -4.088076      8.613903
  H      -3.307693     -3.157465      7.158853
  H      -0.677728     -5.797458      7.985449
  H       1.738641     -5.390131      7.690478
  H       5.303633     -3.629881      8.453172
  H       6.755853     -5.638049      8.628282
  H       6.341845     -7.608316      7.151028
  H       4.482055     -7.542093      5.488713
  H       3.058234     -5.520488      5.298668
  H       0.863300     -1.416697      6.216112
  H      -1.545993     -1.826331      6.556404
  N      -4.403883     -2.833068      4.962706
  N      -4.533655     -1.773678      5.560914
  H      -5.339795     -1.757954      6.219825
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.486555274396
  N      -3.080964     -3.753475      2.471722
  C      -2.707749     -4.723530      1.435150
  C      -2.610091     -6.107738      2.037195
  N      -3.729076     -6.312609      2.989067
  C      -5.004829     -6.606654      2.282383
  C      -6.190691     -6.232290      3.136845
  N      -5.950155     -4.940406      3.797952
  Mo     -4.099015     -4.353871      4.066643
  N      -3.205883     -5.400584      5.497642
  C      -2.511024     -6.622610      5.070823
  C      -3.367809     -7.320345      4.018691
  H      -2.357619     -7.301428      5.923327
  H      -1.509895     -6.383684      4.670703
  H      -4.295736     -7.677355      4.485118
  H      -2.851535     -8.180370      3.558787
  H      -7.076435     -6.191953      2.486411
  H      -6.390009     -7.006332      3.899829
  H      -5.017762     -5.989543      1.374757
  H      -5.042956     -7.666759      1.982474
  H      -1.729268     -4.455288      1.004922
  H      -3.438711     -4.687211      0.604262
  H      -1.674492     -6.180174      2.607158
  H      -2.608756     -6.896132      1.265996
  C      -3.834094     -1.362618      2.194940
  C      -2.697454     -2.377780      2.102949
  C      -1.476180     -1.933606      2.944575
  C      -0.313685     -2.879020      2.795339
  C      -0.142937     -3.955829      3.678859
  C       0.860480     -4.898102      3.470281
  C       1.719272     -4.781801      2.375062
  S       2.954074     -6.021695      2.077601
  C       4.449090     -5.251034      2.651818
  C       5.622069     -6.011699      2.531519
  C       6.826742     -5.508549      3.015945
  C       6.879139     -4.245193      3.615708
  C       5.711313     -3.489065      3.721094
  C       4.496943     -3.982885      3.241875
  C       1.574156     -3.700128      1.494328
  C       0.568898     -2.758961      1.711311
  C      -8.273822     -5.125812      4.743901
  C      -7.161668     -4.212025      4.231394
  C      -7.636891     -3.232894      3.116530
  C      -7.883903     -3.862660      1.774509
  C      -6.860075     -3.936049      0.817750
  C      -7.040738     -4.602334     -0.390579
  C      -8.276392     -5.200940     -0.688834
  S      -8.422289     -5.983935     -2.273515
  C      -9.952966     -6.885807     -2.160486
  C     -11.022569     -6.511313     -2.978508
  C     -12.212590     -7.243013     -2.942687
  C     -12.339495     -8.335993     -2.084474
  C     -11.269423     -8.707715     -1.262116
  C     -10.073157     -7.992190     -1.304811
  C      -9.324624     -5.100458      0.239531
  C      -9.120328     -4.442107      1.451993
  C      -4.929799     -5.327570      7.312785
  C      -3.441584     -5.284815      6.951140
  C      -2.783911     -4.030637      7.560633
  C      -1.311558     -3.837157      7.315538
  C      -0.368798     -4.841610      7.588825
  C       0.999602     -4.628032      7.413350
  C       1.458074     -3.390611      6.933130
  S       3.159802     -2.968925      6.703898
  C       4.051365     -4.497278      6.889499
  C       5.044033     -4.568448      7.876675
  C       5.838047     -5.711200      7.980932
  C       5.636110     -6.787080      7.112324
  C       4.641036     -6.717362      6.133652
  C       3.854385     -5.573292      6.012884
  C       0.524222     -2.378994      6.645304
  C      -0.834482     -2.604562      6.843065
  H      -4.107422     -1.141033      3.233697
  H      -3.512649     -0.423361      1.722179
  H      -4.726002     -1.720724      1.664086
  H      -2.373603     -2.416087      1.048552
  H      -1.789935     -1.869632      3.998236
  H      -1.201109     -0.920767      2.613019
  H      -0.793812     -4.041892      4.544623
  H       0.981562     -5.733346      4.157689
  H       5.586641     -7.000397      2.068961
  H       7.733037     -6.109540      2.923515
  H       7.824210     -3.856085      3.996597
  H       5.734009     -2.504207      4.191759
  H       3.589248     -3.389217      3.353130
  H       2.250178     -3.601242      0.643849
  H       0.457395     -1.922257      1.016846
  H      -9.081855     -4.510000      5.161758
  H      -7.902590     -5.784881      5.540456
  H      -8.707451     -5.748435      3.950185
  H      -6.857557     -3.571074      5.070497
  H      -6.861451     -2.456053      3.018592
  H      -8.552502     -2.739552      3.480583
  H      -5.892556     -3.480342      1.037510
  H      -6.224832     -4.656610     -1.115738
  H     -10.920980     -5.646498     -3.634833
  H     -13.045272     -6.951865     -3.585383
  H     -13.270892     -8.903720     -2.056752
  H     -11.362872     -9.564773     -0.593088
  H      -9.227806     -8.275886     -0.676405
  H     -10.298762     -5.533572      0.013839
  H      -9.948308     -4.371257      2.161813
  H      -5.408746     -6.222887      6.894552
  H      -5.461196     -4.444056      6.932598
  H      -5.044549     -5.350448      8.406123
  H      -2.979573     -6.173659      7.412889
  H      -2.971625     -4.091824      8.647398
  H      -3.316790     -3.135268      7.212062
  H      -0.702068     -5.807200      7.975672
  H       1.711745     -5.418542      7.657880
  H       5.190559     -3.727892      8.556337
  H       6.613221     -5.760264      8.747415
  H       6.259360     -7.678914      7.194008
  H       4.491325     -7.544932      5.438011
  H       3.099099     -5.499050      5.233120
  H       0.866109     -1.413747      6.265338
  H      -1.546543     -1.806781      6.618356
  N      -4.415787     -2.807516      4.968115
  N      -4.563266     -1.744225      5.562295
  H      -5.368508     -1.745234      6.221897
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.486829821216
  N      -3.083713     -3.715997      2.479768
  C      -2.705405     -4.691106      1.452174
  C      -2.603192     -6.072336      2.059673
  N      -3.727902     -6.276365      3.005553
  C      -4.993430     -6.582968      2.290430
  C      -6.184201     -6.205239      3.153512
  N      -5.949888     -4.910690      3.810363
  Mo     -4.105053     -4.310851      4.077936
  N      -3.221479     -5.356589      5.516439
  C      -2.530443     -6.583321      5.100508
  C      -3.377941     -7.278535      4.042312
  H      -2.387965     -7.260194      5.955895
  H      -1.523579     -6.352074      4.713502
  H      -4.311237     -7.627319      4.504884
  H      -2.862634     -8.143002      3.590111
  H      -7.073415     -6.161368      2.505528
  H      -6.383588     -6.981613      3.915295
  H      -5.008642     -5.972792      1.377469
  H      -5.025705     -7.644974      1.994094
  H      -1.726644     -4.424083      1.022323
  H      -3.433906     -4.654649      0.619289
  H      -1.668019     -6.134771      2.629838
  H      -2.594576     -6.865030      1.293370
  C      -3.813638     -1.310459      2.200858
  C      -2.690845     -2.340345      2.103497
  C      -1.451393     -1.894127      2.927817
  C      -0.288923     -2.831634      2.770539
  C      -0.121134     -3.909007      3.650272
  C       0.883799     -4.854977      3.439312
  C       1.750946     -4.729045      2.345979
  S       3.000763     -5.964075      2.069213
  C       4.488496     -5.193656      2.673698
  C       5.659438     -5.963944      2.595275
  C       6.853408     -5.465857      3.113528
  C       6.896365     -4.200429      3.705870
  C       5.731761     -3.433583      3.768205
  C       4.528544     -3.921039      3.255692
  C       1.604475     -3.643858      1.470353
  C       0.596693     -2.707039      1.687905
  C      -8.259994     -5.119128      4.774810
  C      -7.163897     -4.192720      4.249351
  C      -7.663181     -3.222588      3.136225
  C      -7.903228     -3.857048      1.796480
  C      -6.879481     -3.900834      0.835937
  C      -7.047740     -4.560071     -0.377521
  C      -8.269089     -5.189796     -0.675432
  S      -8.395672     -5.965253     -2.261511
  C      -9.891898     -6.919957     -2.133218
  C     -10.998178     -6.564579     -2.914520
  C     -12.153743     -7.348832     -2.876604
  C     -12.211127     -8.473365     -2.051565
  C     -11.106684     -8.823383     -1.268292
  C      -9.943396     -8.056574     -1.314287
  C      -9.312291     -5.126187      0.258224
  C      -9.123371     -4.467855      1.472397
  C      -4.941797     -5.270099      7.328673
  C      -3.451285     -5.230119      6.972554
  C      -2.787082     -3.982056      7.586161
  C      -1.319001     -3.810859      7.313844
  C      -0.393408     -4.833805      7.567798
  C       0.969459     -4.655299      7.347630
  C       1.444666     -3.433439      6.849766
  S       3.149045     -3.072329      6.550519
  C       3.980624     -4.627268      6.769378
  C       4.975309     -4.727089      7.749024
  C       5.715033     -5.907323      7.863030
  C       5.455316     -6.983966      7.013771
  C       4.456505     -6.881869      6.039439
  C       3.725234     -5.704537      5.909706
  C       0.530427     -2.399160      6.589203
  C      -0.827567     -2.592482      6.823372
  H      -4.068272     -1.071483      3.238582
  H      -3.492703     -0.380115      1.711398
  H      -4.716115     -1.668874      1.687244
  H      -2.380332     -2.385897      1.045093
  H      -1.750606     -1.828760      3.985321
  H      -1.176925     -0.881951      2.592502
  H      -0.778572     -3.997767      4.520018
  H       1.009371     -5.690556      4.130986
  H       5.631056     -6.955803      2.139081
  H       7.756689     -6.075547      3.055589
  H       7.831408     -3.815757      4.114463
  H       5.750091     -2.445207      4.230932
  H       3.623409     -3.319788      3.330579
  H       2.285565     -3.539476      0.624778
  H       0.487438     -1.867131      0.997276
  H      -9.070421     -4.510603      5.198965
  H      -7.876164     -5.774451      5.569696
  H      -8.694111     -5.747336      3.986077
  H      -6.859781     -3.545647      5.084569
  H      -6.902049     -2.434125      3.032831
  H      -8.583331     -2.743949      3.507057
  H      -5.920868     -3.425277      1.055122
  H      -6.232432     -4.586957     -1.103912
  H     -10.948478     -5.676650     -3.546245
  H     -13.013196     -7.073104     -3.489342
  H     -13.116000     -9.081979     -2.020267
  H     -11.147488     -9.706868     -0.629101
  H      -9.070370     -8.336725     -0.722116
  H     -10.274523     -5.587586      0.035325
  H      -9.952059     -4.425265      2.182917
  H      -5.419220     -6.166470      6.909994
  H      -5.467337     -4.387151      6.936432
  H      -5.068088     -5.284294      8.420281
  H      -2.986197     -6.116436      7.435540
  H      -2.955313     -4.051840      8.675454
  H      -3.320527     -3.079700      7.258065
  H      -0.737362     -5.791457      7.966804
  H       1.667496     -5.461380      7.571605
  H       5.165891     -3.883257      8.413245
  H       6.494152     -5.984097      8.622866
  H       6.037322     -7.902336      7.104264
  H       4.262732     -7.712785      5.359468
  H       2.969692     -5.602226      5.131779
  H       0.887336     -1.446238      6.193705
  H      -1.528292     -1.781291      6.610197
  N      -4.441737     -2.764571      4.982343
  N      -4.621617     -1.696936      5.573334
  H      -5.432057     -1.725961      6.224715
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.486038076720
  N      -3.098179     -3.696234      2.459810
  C      -2.731873     -4.669901      1.426719
  C      -2.630224     -6.054673      2.027457
  N      -3.747387     -6.256770      2.980637
  C      -5.012779     -6.548837      2.261566
  C      -6.201846     -6.170246      3.115487
  N      -5.960615     -4.883291      3.776562
  Mo     -4.114383     -4.287737      4.066918
  N      -3.233023     -5.342816      5.499321
  C      -2.551862     -6.572794      5.074726
  C      -3.401962     -7.263751      4.015642
  H      -2.404572     -7.249671      5.928946
  H      -1.548605     -6.344051      4.678150
  H      -4.335278     -7.616897      4.475103
  H      -2.885005     -8.126008      3.561121
  H      -7.086342     -6.119232      2.462785
  H      -6.410686     -6.945918      3.876406
  H      -5.018311     -5.930369      1.353720
  H      -5.051173     -7.608494      1.956444
  H      -1.755073     -4.403787      0.992786
  H      -3.466008     -4.629353      0.599000
  H      -1.689826     -6.128339      2.587688
  H      -2.635863     -6.842361      1.255915
  C      -3.817905     -1.289620      2.160648
  C      -2.694960     -2.321253      2.081452
  C      -1.463955     -1.888874      2.921196
  C      -0.310097     -2.837532      2.755895
  C      -0.130268     -3.905298      3.640521
  C       0.874127     -4.849445      3.432848
  C       1.734910     -4.733350      2.333848
  S       2.999877     -5.955969      2.072487
  C       4.489739     -5.113085      2.562688
  C       5.671335     -5.870111      2.510069
  C       6.872079     -5.312551      2.942471
  C       6.913237     -4.000367      3.423606
  C       5.738345     -3.248968      3.461784
  C       4.526956     -3.795548      3.032964
  C       1.574681     -3.660468      1.445605
  C       0.562848     -2.725004      1.661232
  C      -8.284361     -5.088536      4.705175
  C      -7.175108     -4.161436      4.209406
  C      -7.662629     -3.177714      3.104590
  C      -7.917625     -3.802313      1.760998
  C      -6.909975     -3.837912      0.782619
  C      -7.104874     -4.475810     -0.440147
  C      -8.333573     -5.096696     -0.724032
  S      -8.499260     -5.849689     -2.318738
  C      -9.915937     -6.908801     -2.124880
  C     -11.098013     -6.602677     -2.811377
  C     -12.197893     -7.459660     -2.713347
  C     -12.123802     -8.607801     -1.922965
  C     -10.943555     -8.908507     -1.235647
  C      -9.836295     -8.069102     -1.342445
  C      -9.357497     -5.049353      0.231791
  C      -9.145421     -4.406549      1.450441
  C      -4.948121     -5.251688      7.317686
  C      -3.459046     -5.225462      6.955133
  C      -2.775408     -3.989108      7.573338
  C      -1.297901     -3.860291      7.318540
  C      -0.405313     -4.909215      7.585731
  C       0.966900     -4.765874      7.400396
  C       1.488774     -3.553017      6.928713
  S       3.213383     -3.229051      6.706223
  C       4.021000     -4.786778      6.974586
  C       4.942137     -4.883052      8.025149
  C       5.674129     -6.060942      8.198642
  C       5.482281     -7.141611      7.336214
  C       4.557497     -7.043114      6.291712
  C       3.833579     -5.869062      6.104638
  C       0.608395     -2.496308      6.645150
  C      -0.761311     -2.654881      6.842665
  H      -4.089376     -1.055653      3.194698
  H      -3.486390     -0.357390      1.681877
  H      -4.712138     -1.642368      1.629396
  H      -2.368960     -2.368120      1.027776
  H      -1.772402     -1.829642      3.976470
  H      -1.173916     -0.876209      2.599954
  H      -0.772569     -3.990800      4.515886
  H       1.008000     -5.673978      4.138161
  H       5.644244     -6.899942      2.147498
  H       7.783675     -5.911441      2.905039
  H       7.854799     -3.569604      3.765912
  H       5.752457     -2.226120      3.842404
  H       3.615199     -3.201584      3.091604
  H       2.250287     -3.559848      0.595129
  H       0.445212     -1.892579      0.962816
  H      -9.095811     -4.480530      5.128401
  H      -7.915755     -5.758712      5.495139
  H      -8.713621     -5.700201      3.901159
  H      -6.879089     -3.529874      5.059938
  H      -6.897704     -2.392422      3.005837
  H      -8.579621     -2.696794      3.480218
  H      -5.948958     -3.360968      0.989324
  H      -6.305903     -4.490830     -1.184799
  H     -11.152311     -5.694160     -3.412788
  H     -13.116730     -7.221580     -3.251184
  H     -12.984582     -9.273509     -1.845337
  H     -10.881023     -9.811530     -0.625951
  H      -8.906554     -8.307872     -0.824237
  H     -10.325519     -5.503409      0.017804
  H      -9.960336     -4.370731      2.177064
  H      -5.435910     -6.145842      6.906055
  H      -5.468134     -4.364940      6.926519
  H      -5.066870     -5.262355      8.410185
  H      -3.000390     -6.118702      7.410922
  H      -2.956972     -4.053819      8.660697
  H      -3.283232     -3.075237      7.236797
  H      -0.782639     -5.857691      7.977621
  H       1.636678     -5.590818      7.638302
  H       5.080201     -4.038749      8.702291
  H       6.393448     -6.131525      9.015921
  H       6.057222     -8.058762      7.472671
  H       4.417209     -7.874701      5.599335
  H       3.147453     -5.780366      5.264188
  H       0.999159     -1.549236      6.267784
  H      -1.433078     -1.820886      6.623260
  N      -4.440080     -2.739574      4.975663
  N      -4.606341     -1.669132      5.567004
  H      -5.415747     -1.686146      6.219521
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.487086059888
  N      -3.073206     -3.746130      2.472518
  C      -2.696816     -4.728165      1.450179
  C      -2.609085     -6.107987      2.063154
  N      -3.739730     -6.299242      3.004410
  C      -5.004841     -6.597996      2.283964
  C      -6.197074     -6.207623      3.135552
  N      -5.956612     -4.912316      3.787577
  Mo     -4.108459     -4.326217      4.067440
  N      -3.237662     -5.371058      5.514351
  C      -2.554983     -6.605535      5.105666
  C      -3.402834     -7.299626      4.047172
  H      -2.421243     -7.279697      5.964738
  H      -1.544895     -6.382520      4.720312
  H      -4.341159     -7.640493      4.505254
  H      -2.890765     -8.169497      3.601572
  H      -7.081275     -6.161798      2.481806
  H      -6.405526     -6.977539      3.901142
  H      -5.009139     -5.991763      1.368396
  H      -5.044021     -7.661063      1.992825
  H      -1.713937     -4.468825      1.024806
  H      -3.420982     -4.691346      0.613407
  H      -1.677144     -6.178185      2.638544
  H      -2.605198     -6.902788      1.298861
  C      -3.793563     -1.341629      2.179647
  C      -2.674558     -2.376100      2.087740
  C      -1.437326     -1.934587      2.914430
  C      -0.279453     -2.880612      2.766328
  C      -0.111118     -3.946981      3.660287
  C       0.901546     -4.886899      3.470418
  C       1.771984     -4.772771      2.379066
  S       3.030586     -6.002203      2.125242
  C       4.532535     -5.165092      2.585676
  C       5.722275     -5.886507      2.395061
  C       6.940570     -5.328720      2.776661
  C       6.988932     -4.051740      3.344574
  C       5.804147     -3.335887      3.522244
  C       4.576014     -3.883308      3.146758
  C       1.619391     -3.705433      1.482509
  C       0.607000     -2.769420      1.683311
  C      -8.275921     -5.102988      4.737649
  C      -7.167664     -4.184982      4.222711
  C      -7.653024     -3.206138      3.112133
  C      -7.901894     -3.836230      1.771419
  C      -6.881131     -3.891578      0.808853
  C      -7.059755     -4.550209     -0.403957
  C      -8.288441     -5.166425     -0.698141
  S      -8.431688     -5.945796     -2.282492
  C      -9.928308     -6.898476     -2.136635
  C     -11.049522     -6.530088     -2.889557
  C     -12.209994     -7.305992     -2.829764
  C     -12.256302     -8.436650     -2.012376
  C     -11.136186     -8.800625     -1.257921
  C      -9.969074     -8.040923     -1.324803
  C      -9.330109     -5.088720      0.237096
  C      -9.130774     -4.431751      1.450526
  C      -4.972001     -5.288443      7.310745
  C      -3.478660     -5.243909      6.968384
  C      -2.820734     -3.998629      7.596325
  C      -1.345920     -3.830699      7.352226
  C      -0.430333     -4.861330      7.613573
  C       0.938991     -4.687776      7.425683
  C       1.431770     -3.460351      6.959448
  S       3.144137     -3.094986      6.714645
  C       3.983541     -4.645067      6.944818
  C       4.844017     -4.783558      8.040583
  C       5.597441     -5.951254      8.185326
  C       5.486102     -6.979587      7.247900
  C       4.623367     -6.839415      6.156261
  C       3.879514     -5.672562      5.997027
  C       0.527891     -2.419337      6.689044
  C      -0.836578     -2.608563      6.888829
  H      -4.048732     -1.100310      3.217451
  H      -3.466809     -0.413943      1.688800
  H      -4.697498     -1.695856      1.665802
  H      -2.361068     -2.428460      1.030674
  H      -1.741470     -1.862816      3.969919
  H      -1.156236     -0.925411      2.575507
  H      -0.770198     -4.027202      4.526554
  H       1.031252     -5.707076      4.178234
  H       5.690236     -6.885934      1.956009
  H       7.859381     -5.898731      2.628818
  H       7.943956     -3.619812      3.645804
  H       5.826371     -2.340663      3.970014
  H       3.658084     -3.319788      3.313398
  H       2.300591     -3.611646      0.635689
  H       0.495468     -1.940643      0.979618
  H      -9.082620     -4.488773      5.160762
  H      -7.902507     -5.765497      5.531346
  H      -8.712477     -5.723114      3.943981
  H      -6.863013     -3.545602      5.063483
  H      -6.883427     -2.425400      3.010448
  H      -8.568678     -2.718560      3.482902
  H      -5.918291     -3.423354      1.024837
  H      -6.247210     -4.585864     -1.133244
  H     -11.008571     -5.637697     -3.515373
  H     -13.081635     -7.019535     -3.420233
  H     -13.164669     -9.039103     -1.964813
  H     -11.168147     -9.688598     -0.624379
  H      -9.085641     -8.327428     -0.752132
  H     -10.298602     -5.537116      0.015101
  H      -9.957132     -4.377674      2.163157
  H      -5.441997     -6.188973      6.892735
  H      -5.497803     -4.409304      6.911072
  H      -5.106624     -5.299705      8.401617
  H      -3.016307     -6.130249      7.434155
  H      -3.006331     -4.075580      8.682190
  H      -3.346634     -3.093468      7.264489
  H      -0.787185     -5.821253      7.995280
  H       1.627302     -5.501209      7.654595
  H       4.920863     -3.977968      8.771922
  H       6.270967     -6.055928      9.037285
  H       6.077720     -7.889112      7.362672
  H       4.546471     -7.631591      5.409623
  H       3.235093     -5.543260      5.128471
  H       0.897997     -1.462932      6.313805
  H      -1.526986     -1.788690      6.675759
  N      -4.439340     -2.771602      4.958481
  N      -4.608923     -1.698067      5.539121
  H      -5.422314     -1.709033      6.187565
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.487030499175
  N      -3.076250     -3.792460      2.528601
  C      -2.702323     -4.765616      1.496408
  C      -2.628127     -6.152291      2.094655
  N      -3.763843     -6.345791      3.029418
  C      -5.029789     -6.628214      2.302234
  C      -6.223718     -6.239894      3.148584
  N      -5.974149     -4.955007      3.820185
  Mo     -4.121980     -4.385576      4.112595
  N      -3.251728     -5.444241      5.547398
  C      -2.577452     -6.679403      5.126095
  C      -3.432586     -7.358405      4.062650
  H      -2.448686     -7.362796      5.978923
  H      -1.565511     -6.460090      4.741744
  H      -4.372738     -7.696255      4.518861
  H      -2.927558     -8.228021      3.608433
  H      -7.101954     -6.178895      2.487586
  H      -6.444975     -7.017765      3.901671
  H      -5.026545     -6.012134      1.393463
  H      -5.074386     -7.687639      2.000137
  H      -1.715885     -4.509160      1.077139
  H      -3.422710     -4.714900      0.657078
  H      -1.699758     -6.235790      2.674341
  H      -2.625983     -6.938782      1.321732
  C      -3.767879     -1.376131      2.276804
  C      -2.662566     -2.423237      2.165135
  C      -1.420960     -2.010046      2.998095
  C      -0.268442     -2.959873      2.827384
  C      -0.115170     -4.057507      3.686412
  C       0.888609     -5.000500      3.470456
  C       1.767232     -4.856739      2.391184
  S       3.018246     -6.084884      2.105394
  C       4.515787     -5.272547      2.616334
  C       5.699927     -6.012477      2.470150
  C       6.909723     -5.478149      2.908469
  C       6.955215     -4.204727      3.485477
  C       5.775715     -3.470721      3.619444
  C       4.555950     -3.996090      3.190195
  C       1.633714     -3.756187      1.532103
  C       0.627510     -2.819259      1.756010
  C      -8.302671     -5.131977      4.756866
  C      -7.180759     -4.221656      4.258311
  C      -7.643120     -3.226368      3.152324
  C      -7.873383     -3.843652      1.802990
  C      -6.832323     -3.909193      0.863316
  C      -6.990256     -4.565745     -0.352662
  C      -8.219627     -5.165792     -0.676050
  S      -8.331405     -5.945562     -2.262579
  C      -9.876804     -6.824816     -2.173893
  C     -10.953478     -6.399838     -2.959292
  C     -12.152009     -7.117492     -2.938723
  C     -12.279253     -8.247344     -2.128865
  C     -11.202691     -8.669103     -1.341126
  C      -9.998236     -7.966401     -1.368047
  C      -9.282899     -5.073150      0.233884
  C      -9.102236     -4.421751      1.453501
  C      -4.951598     -5.393205      7.381243
  C      -3.468044     -5.316662      7.004301
  C      -2.827215     -4.047792      7.599638
  C      -1.371319     -3.829795      7.291450
  C      -0.403345     -4.815039      7.540971
  C       0.948960     -4.592372      7.285116
  C       1.366042     -3.364706      6.749067
  S       3.044715     -2.945238      6.388923
  C       3.964529     -4.429236      6.732099
  C       4.931845     -4.402222      7.744343
  C       5.737292     -5.522535      7.961158
  C       5.570436     -6.668136      7.180163
  C       4.599292     -6.694624      6.174267
  C       3.801638     -5.576032      5.942644
  C       0.408297     -2.368938      6.491197
  C      -0.935098     -2.603472      6.767546
  H      -4.013976     -1.143347      3.319142
  H      -3.431059     -0.447458      1.794497
  H      -4.679343     -1.711915      1.764430
  H      -2.351048     -2.462466      1.106953
  H      -1.724073     -1.961485      4.055560
  H      -1.135533     -0.995005      2.681678
  H      -0.777872     -4.155876      4.545520
  H       1.002212     -5.848105      4.145769
  H       5.670115     -7.007489      2.021081
  H       7.824660     -6.062069      2.794631
  H       7.903998     -3.789637      3.827502
  H       5.795339     -2.478372      4.074061
  H       3.640048     -3.420623      3.325632
  H       2.322690     -3.639207      0.694467
  H       0.528177     -1.966302      1.079877
  H      -9.104682     -4.513217      5.182074
  H      -7.941453     -5.807117      5.545062
  H      -8.741525     -5.738697      3.954014
  H      -6.875533     -3.593571      5.106815
  H      -6.864295     -2.451932      3.069930
  H      -8.559731     -2.733377      3.513787
  H      -5.868287     -3.455950      1.103123
  H      -6.160749     -4.612832     -1.062329
  H     -10.848273     -5.509494     -3.580100
  H     -12.989791     -6.787493     -3.555140
  H     -13.217067     -8.804813     -2.113016
  H     -11.297891     -9.555840     -0.712323
  H      -9.147193     -8.294316     -0.768282
  H     -10.251665     -5.508592     -0.010276
  H      -9.943753     -4.358219      2.147603
  H      -5.408420     -6.310141      6.985017
  H      -5.507564     -4.532883      6.981970
  H      -5.062263     -5.393596      8.475064
  H      -2.975442     -6.188750      7.466208
  H      -2.970367     -4.119718      8.692270
  H      -3.393510     -3.162711      7.280313
  H      -0.703580     -5.775283      7.966604
  H       1.681981     -5.369043      7.508529
  H       5.051128     -3.505029      8.352795
  H       6.495463     -5.498193      8.745504
  H       6.203206     -7.540608      7.350076
  H       4.475814     -7.581019      5.549649
  H       3.062644     -5.576687      5.143025
  H       0.719907     -1.413323      6.064153
  H      -1.668682     -1.820920      6.558945
  N      -4.447706     -2.841823      5.019704
  N      -4.621157     -1.776693      5.610338
  H      -5.431344     -1.798580      6.263165
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.487428430003
  N      -3.065269     -3.804205      2.522876
  C      -2.691845     -4.784720      1.498022
  C      -2.621672     -6.168333      2.103691
  N      -3.760494     -6.353369      3.036017
  C      -5.022184     -6.637640      2.304020
  C      -6.218354     -6.241391      3.145696
  N      -5.969052     -4.954298      3.810651
  Mo     -4.117942     -4.384287      4.108679
  N      -3.257754     -5.438648      5.553044
  C      -2.588415     -6.680003      5.141934
  C      -3.439147     -7.360809      4.077094
  H      -2.467871     -7.359044      5.999202
  H      -1.573394     -6.468092      4.762952
  H      -4.383221     -7.692214      4.530229
  H      -2.935087     -8.235059      3.630848
  H      -7.094929     -6.180405      2.482440
  H      -6.443877     -7.015048      3.902433
  H      -5.013752     -6.027126      1.391275
  H      -5.067751     -7.698910      2.007548
  H      -1.704118     -4.532912      1.079369
  H      -3.410510     -4.736026      0.657091
  H      -1.694468     -6.250898      2.684859
  H      -2.620270     -6.958976      1.335102
  C      -3.743908     -1.383595      2.253950
  C      -2.645233     -2.438410      2.147925
  C      -1.398266     -2.024631      2.974549
  C      -0.250771     -2.980494      2.811510
  C      -0.099157     -4.067017      3.683440
  C       0.907529     -5.011073      3.483212
  C       1.789105     -4.880300      2.402897
  S       3.045755     -6.109469      2.141928
  C       4.552410     -5.260772      2.561717
  C       5.739986     -5.987273      2.377358
  C       6.961020     -5.424719      2.743338
  C       7.014069     -4.137142      3.286533
  C       5.831041     -3.416784      3.458683
  C       4.600293     -3.969467      3.100585
  C       1.653076     -3.793163      1.527457
  C       0.646196     -2.853877      1.738725
  C      -8.295807     -5.137016      4.744992
  C      -7.176444     -4.222495      4.248628
  C      -7.646084     -3.225915      3.146723
  C      -7.882454     -3.839665      1.796519
  C      -6.849686     -3.890758      0.846277
  C      -7.015576     -4.537424     -0.374435
  C      -8.243104     -5.145995     -0.689530
  S      -8.365480     -5.915785     -2.279893
  C      -9.901841     -6.809392     -2.178783
  C     -11.002713     -6.369773     -2.922937
  C     -12.195083     -7.097475     -2.891775
  C     -12.291984     -8.251640     -2.112418
  C     -11.191580     -8.687505     -1.367118
  C      -9.993507     -7.975038     -1.405042
  C      -9.296362     -5.071418      0.232742
  C      -9.109642     -4.425878      1.454412
  C      -4.972513     -5.389724      7.369277
  C      -3.484999     -5.308941      7.008582
  C      -2.851331     -4.042824      7.617715
  C      -1.392853     -3.826709      7.320838
  C      -0.432861     -4.820991      7.562178
  C       0.921742     -4.603365      7.319625
  C       1.352597     -3.368251      6.814437
  S       3.038021     -2.955754      6.476438
  C       3.947446     -4.443793      6.826795
  C       4.841340     -4.448421      7.904173
  C       5.640787     -5.571063      8.134365
  C       5.541743     -6.686131      7.300212
  C       4.644135     -6.680214      6.227729
  C       3.852953     -5.559871      5.984227
  C       0.403470     -2.362956      6.564163
  C      -0.944763     -2.595347      6.819902
  H      -3.983529     -1.139429      3.294545
  H      -3.404442     -0.461435      1.761376
  H      -4.659775     -1.718996      1.748873
  H      -2.336621     -2.486837      1.089154
  H      -1.698805     -1.964021      4.031852
  H      -1.106418     -1.014290      2.648487
  H      -0.764647     -4.156856      4.542776
  H       1.024873     -5.846164      4.175717
  H       5.704202     -6.994116      1.955919
  H       7.878355     -5.998337      2.600366
  H       7.971427     -3.700341      3.572980
  H       5.857171     -2.413523      3.888107
  H       3.683710     -3.403236      3.265444
  H       2.343062     -3.686515      0.689308
  H       0.547843     -2.009279      1.052097
  H      -9.098779     -4.521052      5.172608
  H      -7.933076     -5.814256      5.531151
  H      -8.734041     -5.741904      3.940436
  H      -6.872261     -3.596425      5.099398
  H      -6.871770     -2.447593      3.062851
  H      -8.562976     -2.738402      3.514404
  H      -5.887510     -3.429086      1.078611
  H      -6.193895     -4.569869     -1.093716
  H     -10.920875     -5.460300     -3.519378
  H     -13.051461     -6.755857     -3.475202
  H     -13.224884     -8.816864     -2.087953
  H     -11.263540     -9.593717     -0.763431
  H      -9.125004     -8.315645     -0.838707
  H     -10.263869     -5.513700     -0.004846
  H      -9.944904     -4.374632      2.156846
  H      -5.422297     -6.308414      6.968697
  H      -5.525793     -4.530959      6.962047
  H      -5.096159     -5.389073      8.461537
  H      -2.993471     -6.179770      7.473764
  H      -2.999696     -4.126087      8.708760
  H      -3.416710     -3.154998      7.304979
  H      -0.741906     -5.786828      7.969631
  H       1.646403     -5.389526      7.531840
  H       4.908491     -3.574618      8.553472
  H       6.341577     -5.571900      8.970642
  H       6.170129     -7.559673      7.480571
  H       4.574728     -7.542251      5.562158
  H       3.174763     -5.536148      5.132527
  H       0.725689     -1.401106      6.159780
  H      -1.671337     -1.803514      6.621429
  N      -4.448056     -2.834056      5.006335
  N      -4.626511     -1.763088      5.588757
  H      -5.434929     -1.785055      6.243236
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.487521978186
  N      -3.044775     -3.829099      2.538553
  C      -2.671828     -4.808924      1.512593
  C      -2.622593     -6.196187      2.111577
  N      -3.771967     -6.373344      3.032746
  C      -5.030737     -6.642493      2.290119
  C      -6.228880     -6.239458      3.128014
  N      -5.972704     -4.958173      3.801663
  Mo     -4.118394     -4.406636      4.110970
  N      -3.276660     -5.474575      5.556056
  C      -2.620434     -6.723572      5.145911
  C      -3.470929     -7.389000      4.071806
  H      -2.516770     -7.407907      6.001213
  H      -1.599253     -6.523066      4.777417
  H      -4.422784     -7.709252      4.516634
  H      -2.975195     -8.268140      3.625836
  H      -7.101390     -6.166842      2.460579
  H      -6.464600     -7.015412      3.879162
  H      -5.010721     -6.028410      1.379837
  H      -5.084074     -7.702155      1.989147
  H      -1.677772     -4.565253      1.104175
  H      -3.382132     -4.748207      0.665327
  H      -1.702006     -6.291814      2.701060
  H      -2.622759     -6.983041      1.339137
  C      -3.695131     -1.398758      2.282374
  C      -2.609628     -2.466640      2.170976
  C      -1.359348     -2.068016      3.002138
  C      -0.216631     -3.030002      2.844472
  C      -0.077957     -4.120707      3.714467
  C       0.931347     -5.064197      3.523849
  C       1.826207     -4.929795      2.454498
  S       3.083181     -6.160547      2.205714
  C       4.598604     -5.289472      2.538133
  C       5.783088     -6.011765      2.319336
  C       7.014237     -5.433447      2.621962
  C       7.079856     -4.133865      3.134155
  C       5.899464     -3.417926      3.340793
  C       4.659013     -3.986571      3.047524
  C       1.700391     -3.841052      1.579449
  C       0.693041     -2.901102      1.782630
  C      -8.298312     -5.137533      4.738849
  C      -7.175713     -4.224005      4.248214
  C      -7.643541     -3.215066      3.156973
  C      -7.887130     -3.816143      1.802502
  C      -6.857387     -3.863860      0.849018
  C      -7.030038     -4.498550     -0.376946
  C      -8.260679     -5.100449     -0.693034
  S      -8.390178     -5.860271     -2.288045
  C      -9.917482     -6.769138     -2.180017
  C     -11.044131     -6.306567     -2.869680
  C     -12.230803     -7.043110     -2.830700
  C     -12.295815     -8.229802     -2.098247
  C     -11.169344     -8.689308     -1.408393
  C      -9.977334     -7.967081     -1.454187
  C      -9.310669     -5.029589      0.233260
  C      -9.117804     -4.394235      1.459367
  C      -4.995962     -5.437821      7.365241
  C      -3.507637     -5.343408      7.011004
  C      -2.887615     -4.070982      7.619577
  C      -1.434930     -3.836474      7.308804
  C      -0.460604     -4.815758      7.552487
  C       0.888792     -4.585295      7.293356
  C       1.299428     -3.352514      6.767340
  S       2.974347     -2.930528      6.390298
  C       3.909767     -4.384607      6.812673
  C       4.728427     -4.354589      7.947707
  C       5.545321     -5.449810      8.240128
  C       5.539281     -6.571233      7.408620
  C       4.717128     -6.600027      6.277832
  C       3.907895     -5.507200      5.973725
  C       0.335743     -2.361304      6.515459
  C      -1.006925     -2.605932      6.788674
  H      -3.929241     -1.154386      3.324115
  H      -3.345021     -0.479929      1.791124
  H      -4.616825     -1.720899      1.778909
  H      -2.301243     -2.513193      1.112014
  H      -1.662798     -2.007549      4.058412
  H      -1.059208     -1.059133      2.679012
  H      -0.755669     -4.212019      4.565504
  H       1.042115     -5.900263      4.216534
  H       5.737280     -7.027050      1.919694
  H       7.929186     -6.003462      2.452038
  H       8.045011     -3.684007      3.369687
  H       5.936182     -2.405346      3.746815
  H       3.746290     -3.422718      3.239004
  H       2.399250     -3.733115      0.748881
  H       0.604206     -2.053672      1.098233
  H      -9.097253     -4.521753      5.174204
  H      -7.936969     -5.823871      5.517827
  H      -8.741392     -5.733014      3.929887
  H      -6.866641     -3.607535      5.104231
  H      -6.865993     -2.439670      3.077360
  H      -8.556934     -2.726729      3.532082
  H      -5.893209     -3.406452      1.081451
  H      -6.211201     -4.526233     -1.099605
  H     -10.986626     -5.372505     -3.429985
  H     -13.107608     -6.683249     -3.371178
  H     -13.224325     -8.801883     -2.067665
  H     -11.216530     -9.620780     -0.841865
  H      -9.089223     -8.324538     -0.930572
  H     -10.280766     -5.465743     -0.004787
  H      -9.950931     -4.344887      2.164416
  H      -5.434605     -6.362920      6.966882
  H      -5.555361     -4.586516      6.950300
  H      -5.125529     -5.433084      8.456814
  H      -3.008004     -6.207756      7.479576
  H      -3.025077     -4.159600      8.711556
  H      -3.467833     -3.190291      7.314488
  H      -0.753732     -5.780531      7.974458
  H       1.624432     -5.360465      7.507559
  H       4.724385     -3.475024      8.592677
  H       6.187741     -5.423988      9.121620
  H       6.181887     -7.422929      7.637098
  H       4.720528     -7.467605      5.615853
  H       3.286941     -5.510225      5.079093
  H       0.642774     -1.399938      6.098287
  H      -1.744487     -1.824114      6.591065
  N      -4.445608     -2.857649      5.011321
  N      -4.622762     -1.786830      5.594624
  H      -5.434269     -1.805806      6.245219
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.487505418024
  N      -3.020927     -3.842865      2.509500
  C      -2.653665     -4.821500      1.480495
  C      -2.618673     -6.212076      2.071950
  N      -3.769982     -6.382104      2.991726
  C      -5.031028     -6.634302      2.248098
  C      -6.223862     -6.228250      3.092599
  N      -5.957523     -4.952484      3.769895
  Mo     -4.098934     -4.416529      4.081425
  N      -3.266600     -5.501000      5.520393
  C      -2.624934     -6.755761      5.103601
  C      -3.480546     -7.406493      4.025325
  H      -2.528914     -7.445374      5.955470
  H      -1.601741     -6.564054      4.736631
  H      -4.436108     -7.720728      4.466526
  H      -2.992383     -8.287703      3.575131
  H      -7.098343     -6.147395      2.429525
  H      -6.460434     -7.005683      3.842033
  H      -5.006720     -6.013281      1.342191
  H      -5.094123     -7.691349      1.939280
  H      -1.656082     -4.583678      1.077344
  H      -3.360447     -4.750573      0.631138
  H      -1.699673     -6.321231      2.661352
  H      -2.627354     -6.994411      1.294999
  C      -3.656644     -1.408952      2.254129
  C      -2.576567     -2.482468      2.143749
  C      -1.325857     -2.094729      2.980901
  C      -0.183887     -3.057859      2.823777
  C      -0.040575     -4.145202      3.696825
  C       0.976781     -5.080657      3.514830
  C       1.877275     -4.942046      2.451507
  S       3.139787     -6.168676      2.217644
  C       4.652483     -5.296142      2.555463
  C       5.837525     -5.982273      2.243488
  C       7.071031     -5.411958      2.550709
  C       7.138578     -4.154649      3.158668
  C       5.957492     -3.473945      3.458806
  C       4.714645     -4.036093      3.163385
  C       1.745239     -3.859429      1.569364
  C       0.729044     -2.927214      1.764300
  C      -8.276007     -5.127646      4.725207
  C      -7.153934     -4.215505      4.230239
  C      -7.628800     -3.200103      3.148973
  C      -7.896853     -3.795053      1.795519
  C      -6.882539     -3.846737      0.826126
  C      -7.080468     -4.472343     -0.401448
  C      -8.320672     -5.062518     -0.701247
  S      -8.487584     -5.812065     -2.299177
  C      -9.996945     -6.746575     -2.153928
  C     -11.152097     -6.295638     -2.803700
  C     -12.327022     -7.048355     -2.729891
  C     -12.351909     -8.240243     -2.003626
  C     -11.196934     -8.688792     -1.355533
  C     -10.017207     -7.949690     -1.434996
  C      -9.354503     -4.990561      0.243072
  C      -9.137369     -4.363190      1.469344
  C      -5.006182     -5.507583      7.304283
  C      -3.514277     -5.388681      6.974212
  C      -2.919745     -4.116869      7.609119
  C      -1.467564     -3.856234      7.313490
  C      -0.480584     -4.823522      7.554993
  C       0.867353     -4.571926      7.306467
  C       1.264460     -3.329117      6.794443
  S       2.933744     -2.893971      6.403663
  C       3.887779     -4.329343      6.848927
  C       4.695144     -4.274042      7.991675
  C       5.521395     -5.354803      8.308705
  C       5.538850     -6.487706      7.492611
  C       4.728339     -6.542176      6.354989
  C       3.906327     -5.464621      6.028277
  C       0.288665     -2.348351      6.549632
  C      -1.052820     -2.614528      6.810528
  H      -3.895304     -1.169556      3.295954
  H      -3.298091     -0.489546      1.770227
  H      -4.578017     -1.722012      1.743893
  H      -2.265993     -2.528753      1.085456
  H      -1.632568     -2.038991      4.036021
  H      -1.019395     -1.085134      2.665456
  H      -0.719224     -4.240536      4.547559
  H       1.094671     -5.909326      4.215958
  H       5.790127     -6.963895      1.767298
  H       7.986460     -5.953703      2.307123
  H       8.105898     -3.709975      3.395129
  H       5.995588     -2.495367      3.940573
  H       3.803605     -3.500272      3.427530
  H       2.445843     -3.749071      0.740705
  H       0.637207     -2.083060      1.076245
  H      -9.068538     -4.511142      5.171181
  H      -7.910673     -5.819700      5.497437
  H      -8.728729     -5.716619      3.917001
  H      -6.835462     -3.606394      5.088346
  H      -6.847930     -2.429494      3.061064
  H      -8.533936     -2.707770      3.538486
  H      -5.912731     -3.394499      1.044687
  H      -6.274423     -4.500102     -1.138077
  H     -11.126116     -5.357425     -3.359638
  H     -13.226000     -6.696895     -3.238427
  H     -13.271259     -8.824793     -1.946028
  H     -11.212492     -9.625234     -0.795425
  H      -9.108233     -8.298224     -0.943500
  H     -10.331825     -5.417156      0.017218
  H      -9.959049     -4.309561      2.187182
  H      -5.425730     -6.436398      6.893921
  H      -5.569665     -4.661559      6.883488
  H      -5.153857     -5.510324      8.393574
  H      -3.006200     -6.250190      7.438753
  H      -3.062453     -4.226972      8.698315
  H      -3.512306     -3.240981      7.315311
  H      -0.762087     -5.797530      7.964521
  H       1.611167     -5.340695      7.514743
  H       4.675299     -3.385355      8.623909
  H       6.154041     -5.308197      9.196335
  H       6.189183     -7.328278      7.739662
  H       4.747295     -7.419443      5.706150
  H       3.291400     -5.495631      5.130029
  H       0.585098     -1.376760      6.149159
  H      -1.798746     -1.838714      6.620575
  N      -4.413935     -2.865478      4.983699
  N      -4.579735     -1.791158      5.564793
  H      -5.387762     -1.800390      6.219440
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.487591182941
  N      -3.015288     -3.889202      2.532736
  C      -2.634086     -4.884624      1.524821
  C      -2.598600     -6.264396      2.141125
  N      -3.755426     -6.421662      3.055473
  C      -5.010917     -6.686125      2.306874
  C      -6.209446     -6.274714      3.134714
  N      -5.951357     -4.989402      3.794607
  Mo     -4.096899     -4.438294      4.111820
  N      -3.265221     -5.495549      5.571766
  C      -2.622146     -6.757623      5.178568
  C      -3.471557     -7.428585      4.107955
  H      -2.527418     -7.431334      6.043261
  H      -1.598368     -6.570816      4.809978
  H      -4.428882     -7.738407      4.548166
  H      -2.978423     -8.315932      3.675491
  H      -7.079120     -6.208427      2.464625
  H      -6.447536     -7.041138      3.894755
  H      -4.981652     -6.075679      1.393936
  H      -5.069182     -7.747062      2.010973
  H      -1.633793     -4.648433      1.127308
  H      -3.333211     -4.833547      0.667748
  H      -1.683739     -6.361673      2.739583
  H      -2.600101     -7.059756      1.377365
  C      -3.671220     -1.469548      2.219746
  C      -2.579399     -2.533924      2.141722
  C      -1.343080     -2.123870      2.985411
  C      -0.195416     -3.085568      2.857128
  C      -0.046921     -4.150861      3.755570
  C       0.985435     -5.074471      3.607876
  C       1.895433     -4.949824      2.551829
  S       3.180319     -6.160294      2.366550
  C       4.680615     -5.229601      2.575269
  C       5.869230     -5.905722      2.255051
  C       7.098592     -5.285187      2.465011
  C       7.158233     -3.987204      2.982187
  C       5.973251     -3.317151      3.290502
  C       4.734742     -3.929608      3.092657
  C       1.756220     -3.892707      1.640173
  C       0.725214     -2.970064      1.802461
  C      -8.285136     -5.150987      4.717853
  C      -7.154641     -4.246416      4.227607
  C      -7.612552     -3.248188      3.124075
  C      -7.864023     -3.863688      1.775692
  C      -6.837544     -3.936382      0.820559
  C      -7.022919     -4.582438     -0.399097
  C      -8.263225     -5.167663     -0.706413
  S      -8.419810     -5.938047     -2.296641
  C     -10.004527     -6.746465     -2.201315
  C     -11.084258     -6.234877     -2.930698
  C     -12.319745     -6.886540     -2.889023
  C     -12.479443     -8.038582     -2.117118
  C     -11.399429     -8.548413     -1.389679
  C     -10.160546     -7.909814     -1.434836
  C      -9.309458     -5.074184      0.222761
  C      -9.103900     -4.430345      1.442683
  C      -5.006761     -5.470145      7.354600
  C      -3.514829     -5.360342      7.023311
  C      -2.915786     -4.082831      7.643720
  C      -1.462250     -3.828529      7.345840
  C      -0.478482     -4.798166      7.592644
  C       0.870493     -4.554192      7.338926
  C       1.272123     -3.315250      6.820376
  S       2.942745     -2.896690      6.415710
  C       3.881898     -4.351289      6.829846
  C       4.687957     -4.327674      7.975537
  C       5.500688     -5.423102      8.274679
  C       5.507941     -6.541130      7.437213
  C       4.699292     -6.564538      6.297867
  C       3.889041     -5.471977      5.989842
  C       0.300123     -2.330735      6.574935
  C      -1.042715     -2.590945      6.836632
  H      -3.924667     -1.214934      3.254894
  H      -3.315002     -0.555294      1.724335
  H      -4.583719     -1.799266      1.704431
  H      -2.256279     -2.598654      1.088276
  H      -1.662878     -2.049914      4.035530
  H      -1.037248     -1.118699      2.655484
  H      -0.728683     -4.236197      4.601967
  H       1.109079     -5.880630      4.332991
  H       5.827783     -6.918326      1.848337
  H       8.017031     -5.818976      2.215184
  H       8.122514     -3.503258      3.141667
  H       6.004743     -2.307000      3.702672
  H       3.822088     -3.399077      3.362598
  H       2.463679     -3.791733      0.816107
  H       0.629621     -2.143774      1.093423
  H      -9.084375     -4.527665      5.141840
  H      -7.932638     -5.831227      5.506101
  H      -8.725310     -5.751548      3.911328
  H      -6.849463     -3.625371      5.081807
  H      -6.829825     -2.479251      3.035195
  H      -8.522994     -2.749461      3.492849
  H      -5.868810     -3.484675      1.044858
  H      -6.207720     -4.627999     -1.124840
  H     -10.953206     -5.328123     -3.522566
  H     -13.159861     -6.487886     -3.459866
  H     -13.445514     -8.544619     -2.085889
  H     -11.520022     -9.454505     -0.793504
  H      -9.309536     -8.305259     -0.879733
  H     -10.286588     -5.497590     -0.010456
  H      -9.934205     -4.360074      2.149207
  H      -5.429187     -6.405376      6.962239
  H      -5.566834     -4.630472      6.917573
  H      -5.154479     -5.452064      8.443923
  H      -3.008342     -6.216149      7.500011
  H      -3.056950     -4.183747      8.733912
  H      -3.506468     -3.208213      7.342907
  H      -0.763217     -5.768701      8.007932
  H       1.611195     -5.326481      7.547857
  H       4.677895     -3.450955      8.624647
  H       6.131198     -5.399471      9.164839
  H       6.147716     -7.393814      7.669994
  H       4.708556     -7.429680      5.632560
  H       3.275343     -5.484615      5.090464
  H       0.598953     -1.360791      6.171865
  H      -1.785122     -1.812354      6.644336
  N      -4.422769     -2.870446      4.980295
  N      -4.592943     -1.784455      5.535778
  H      -5.399929     -1.780548      6.191892
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.487589740721
  N      -3.046910     -3.909841      2.578946
  C      -2.665832     -4.903164      1.569648
  C      -2.629960     -6.284226      2.183052
  N      -3.787929     -6.443129      3.095584
  C      -5.041463     -6.703891      2.342305
  C      -6.242268     -6.293699      3.166511
  N      -5.978942     -5.015242      3.840049
  Mo     -4.124232     -4.464146      4.161973
  N      -3.285328     -5.522552      5.614913
  C      -2.650783     -6.787143      5.216904
  C      -3.505649     -7.452134      4.146506
  H      -2.558264     -7.462534      6.080564
  H      -1.625908     -6.607112      4.847046
  H      -4.462813     -7.757535      4.589846
  H      -3.018118     -8.341220      3.711205
  H      -7.108225     -6.215169      2.490570
  H      -6.491961     -7.066711      3.916122
  H      -5.010285     -6.089302      1.432575
  H      -5.099760     -7.762973      2.040083
  H      -1.665654     -4.667694      1.171125
  H      -3.365037     -4.848248      0.712867
  H      -1.714596     -6.381109      2.781005
  H      -2.629650     -7.078447      1.418138
  C      -3.680270     -1.478798      2.294819
  C      -2.602155     -2.555097      2.195584
  C      -1.353624     -2.164382      3.028305
  C      -0.218563     -3.134847      2.874131
  C      -0.087776     -4.224786      3.742586
  C       0.929699     -5.162195      3.570680
  C       1.840649     -5.025391      2.515098
  S       3.115565     -6.244013      2.305075
  C       4.620978     -5.310939      2.467140
  C       5.801105     -5.976064      2.096171
  C       7.033274     -5.346232      2.261505
  C       7.102828     -4.051676      2.785746
  C       5.925273     -3.392011      3.143107
  C       4.684933     -4.013047      2.989104
  C       1.718595     -3.940497      1.634050
  C       0.703620     -3.005833      1.822424
  C      -8.321365     -5.167564      4.745401
  C      -7.181535     -4.268284      4.266521
  C      -7.622384     -3.265912      3.158966
  C      -7.840783     -3.879387      1.805458
  C      -6.791070     -3.944525      0.874024
  C      -6.941908     -4.592571     -0.348257
  C      -8.171098     -5.185785     -0.684481
  S      -8.275264     -5.962179     -2.272916
  C      -9.894418     -6.701787     -2.239234
  C     -10.933435     -6.129690     -2.982812
  C     -12.192262     -6.736013     -2.993470
  C     -12.414893     -7.902284     -2.258644
  C     -11.375508     -8.471660     -1.516276
  C     -10.113066     -7.878806     -1.510331
  C      -9.239792     -5.097514      0.218158
  C      -9.068017     -4.452121      1.441987
  C      -4.982866     -5.494424      7.444576
  C      -3.501293     -5.378244      7.071077
  C      -2.893623     -4.091571      7.663268
  C      -1.453904     -3.832476      7.312443
  C      -0.456294     -4.791015      7.544132
  C       0.882674     -4.537942      7.253993
  C       1.260589     -3.299467      6.716903
  S       2.922131     -2.859178      6.299792
  C       3.891168     -4.253881      6.832201
  C       4.650368     -4.146930      8.003965
  C       5.488096     -5.198657      8.383941
  C       5.563976     -6.353468      7.602175
  C       4.802634     -6.458134      6.434176
  C       3.970969     -5.409646      6.045376
  C       0.274130     -2.328028      6.479822
  C      -1.059782     -2.598410      6.774560
  H      -3.911322     -1.219893      3.333844
  H      -3.324317     -0.568444      1.792092
  H      -4.604646     -1.800010      1.796416
  H      -2.290357     -2.613618      1.138323
  H      -1.661323     -2.100255      4.083568
  H      -1.041282     -1.158533      2.706851
  H      -0.768687     -4.319227      4.586619
  H       1.038468     -5.988847      4.275069
  H       5.751490     -6.985464      1.682609
  H       7.945467     -5.871441      1.973276
  H       8.068774     -3.561398      2.912413
  H       5.965448     -2.383427      3.558932
  H       3.777406     -3.493630      3.298258
  H       2.428687     -3.827929      0.813658
  H       0.621237     -2.159299      1.135971
  H      -9.120197     -4.539945      5.163792
  H      -7.980986     -5.852529      5.534750
  H      -8.758100     -5.763108      3.933273
  H      -6.881227     -3.648751      5.123176
  H      -6.839976     -2.494260      3.088238
  H      -8.540872     -2.770251      3.511600
  H      -5.828190     -3.493345      1.123787
  H      -6.107487     -4.637520     -1.052157
  H     -10.751274     -5.213820     -3.546046
  H     -13.000735     -6.291660     -3.576178
  H     -13.399040     -8.373310     -2.268457
  H     -11.546211     -9.388443     -0.949494
  H      -9.290917     -8.324246     -0.946517
  H     -10.207428     -5.530577     -0.035876
  H      -9.915365     -4.390205      2.128983
  H      -5.409334     -6.436202      7.072686
  H      -5.558464     -4.663211      7.011979
  H      -5.104259     -5.464665      8.536865
  H      -2.977726     -6.227523      7.541104
  H      -2.998324     -4.187045      8.758073
  H      -3.498939     -3.220604      7.380753
  H      -0.721993     -5.757274      7.980154
  H       1.636254     -5.299808      7.454618
  H       4.585258     -3.241511      8.608611
  H       6.083387     -5.112173      9.294304
  H       6.223589     -7.170535      7.898609
  H       4.868191     -7.351397      5.810620
  H       3.394901     -5.479347      5.123773
  H       0.554895     -1.361310      6.056050
  H      -1.815629     -1.832392      6.584111
  N      -4.453351     -2.902988      5.041974
  N      -4.642207     -1.821563      5.602046
  H      -5.438213     -1.844344      6.271474
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.487765719910
  N      -3.034197     -3.865237      2.545632
  C      -2.657203     -4.851063      1.527125
  C      -2.632150     -6.238433      2.127305
  N      -3.791492     -6.399693      3.038734
  C      -5.050503     -6.649056      2.290124
  C      -6.244538     -6.238384      3.131034
  N      -5.975249     -4.961532      3.807647
  Mo     -4.115887     -4.428083      4.118580
  N      -3.287955     -5.510457      5.561931
  C      -2.655708     -6.773014      5.154727
  C      -3.513397     -7.421901      4.077520
  H      -2.567249     -7.458263      6.010901
  H      -1.629511     -6.591790      4.789360
  H      -4.472526     -7.726031      4.517488
  H      -3.031309     -8.309121      3.632462
  H      -7.118097     -6.156080      2.465766
  H      -6.485367     -7.014789      3.880007
  H      -5.022419     -6.028880      1.384398
  H      -5.116226     -7.705858      1.981358
  H      -1.654430     -4.617948      1.133580
  H      -3.353882     -4.782866      0.669172
  H      -1.718319     -6.346428      2.725449
  H      -2.636198     -7.025595      1.355165
  C      -3.669033     -1.433105      2.271521
  C      -2.589449     -2.507929      2.173480
  C      -1.345388     -2.115448      3.016250
  C      -0.204968     -3.082983      2.880693
  C      -0.077755     -4.166979      3.760851
  C       0.945658     -5.101167      3.603110
  C       1.859593     -4.971872      2.549393
  S       3.117760     -6.207372      2.340975
  C       4.637469     -5.294258      2.472290
  C       5.796863     -5.960268      2.042961
  C       7.040792     -5.347726      2.184620
  C       7.141334     -4.069013      2.741368
  C       5.983919     -3.409339      3.160267
  C       4.733007     -4.014529      3.033280
  C       1.741648     -3.893648      1.659571
  C       0.725482     -2.958846      1.835674
  C      -8.303866     -5.115914      4.743327
  C      -7.171419     -4.214219      4.252036
  C      -7.626658     -3.203555      3.157413
  C      -7.870838     -3.804244      1.802777
  C      -6.837143     -3.863759      0.854547
  C      -7.009999     -4.498213     -0.371418
  C      -8.244982     -5.086965     -0.693131
  S      -8.374022     -5.850075     -2.287631
  C      -9.911383     -6.742953     -2.188230
  C     -11.045250     -6.236408     -2.833892
  C     -12.239579     -6.960442     -2.805800
  C     -12.305005     -8.179592     -2.128267
  C     -11.171058     -8.683785     -1.483698
  C      -9.971467     -7.973317     -1.519137
  C      -9.299464     -5.003006      0.227388
  C      -9.106292     -4.368613      1.453814
  C      -5.007591     -5.476423      7.366789
  C      -3.519216     -5.374235      7.016951
  C      -2.909176     -4.096305      7.625035
  C      -1.459415     -3.846565      7.309371
  C      -0.475536     -4.815248      7.558374
  C       0.871788     -4.574036      7.296765
  C       1.271516     -3.337963      6.769745
  S       2.943807     -2.915127      6.377844
  C       3.879474     -4.338354      6.897807
  C       4.608105     -4.278415      8.092271
  C       5.410600     -5.358346      8.467933
  C       5.482305     -6.494642      7.658738
  C       4.752024     -6.552541      6.468341
  C       3.955210     -5.475082      6.083224
  C       0.299430     -2.355586      6.519267
  C      -1.042308     -2.613906      6.786516
  H      -3.911340     -1.184316      3.310440
  H      -3.308314     -0.518037      1.780868
  H      -4.588315     -1.750521      1.760826
  H      -2.273060     -2.561569      1.117337
  H      -1.661616     -2.047919      4.068253
  H      -1.033607     -1.109995      2.693095
  H      -0.769359     -4.260877      4.600866
  H       1.053819     -5.922474      4.312791
  H       5.721571     -6.955053      1.599084
  H       7.936892     -5.872363      1.848979
  H       8.115922     -3.591018      2.846855
  H       6.049342     -2.413752      3.602970
  H       3.841623     -3.496251      3.387746
  H       2.452802     -3.788993      0.839136
  H       0.645140     -2.118675      1.141254
  H      -9.097082     -4.491089      5.176318
  H      -7.950718     -5.803884      5.524493
  H      -8.751829     -5.708708      3.935144
  H      -6.857563     -3.599858      5.107598
  H      -6.841870     -2.435372      3.078342
  H      -8.536714     -2.706033      3.528710
  H      -5.869586     -3.416505      1.092292
  H      -6.187529     -4.536075     -1.089510
  H     -10.986669     -5.279160     -3.353405
  H     -13.121797     -6.565984     -3.312286
  H     -13.239916     -8.741592     -2.105780
  H     -11.218565     -9.640489     -0.960970
  H      -9.077354     -8.366030     -1.031729
  H     -10.272524     -5.429319     -0.015240
  H      -9.942445     -4.309397      2.154519
  H      -5.439252     -6.409191      6.978885
  H      -5.567227     -4.633894      6.934678
  H      -5.144573     -5.456283      8.457367
  H      -3.010570     -6.231028      7.489615
  H      -3.037264     -4.193341      8.717309
  H      -3.502204     -3.220068      7.330128
  H      -0.759137     -5.781414      7.983370
  H       1.613797     -5.344064      7.510026
  H       4.546899     -3.386891      8.717495
  H       5.981913     -5.308963      9.396222
  H       6.114116     -7.334301      7.952580
  H       4.813119     -7.432662      5.825850
  H       3.400309     -5.510371      5.146055
  H       0.597972     -1.389192      6.107398
  H      -1.786375     -1.839521      6.584045
  N      -4.429316     -2.872948      5.014770
  N      -4.596721     -1.794781      5.587013
  H      -5.398726     -1.804822      6.249489
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.487891044382
  N      -3.016275     -3.919033      2.552386
  C      -2.633278     -4.920894      1.552451
  C      -2.609682     -6.298219      2.174635
  N      -3.772323     -6.444472      3.083273
  C      -5.025290     -6.703125      2.329610
  C      -6.224303     -6.282512      3.155276
  N      -5.958933     -4.998583      3.816244
  Mo     -4.102257     -4.455913      4.133860
  N      -3.278834     -5.514383      5.597079
  C      -2.650699     -6.786501      5.212734
  C      -3.502081     -7.450516      4.139923
  H      -2.570651     -7.457974      6.080606
  H      -1.621564     -6.615374      4.851375
  H      -4.464381     -7.747724      4.577864
  H      -3.017700     -8.344829      3.711878
  H      -7.092479     -6.209088      2.483236
  H      -6.470363     -7.048225      3.913592
  H      -4.990038     -6.093959      1.416263
  H      -5.088781     -7.763913      2.033815
  H      -1.628755     -4.692308      1.160876
  H      -3.325531     -4.867660      0.689868
  H      -1.698354     -6.397737      2.777661
  H      -2.611617     -7.097093      1.414609
  C      -3.649890     -1.492984      2.234872
  C      -2.569178     -2.568563      2.157541
  C      -1.327528     -2.163388      2.998438
  C      -0.179996     -3.124339      2.873084
  C      -0.041563     -4.197088      3.763994
  C       0.994141     -5.119161      3.621144
  C       1.914894     -4.985742      2.574403
  S       3.193263     -6.203305      2.394972
  C       4.697552     -5.260685      2.478422
  C       5.855964     -5.904738      2.014604
  C       7.093595     -5.274822      2.132136
  C       7.187920     -3.998451      2.694829
  C       6.031449     -3.360310      3.148379
  C       4.787505     -3.984347      3.048779
  C       1.785130     -3.920393      1.670485
  C       0.753360     -2.999834      1.830204
  C      -8.290509     -5.152989      4.743739
  C      -7.158499     -4.251162      4.252044
  C      -7.615269     -3.247648      3.151552
  C      -7.859682     -3.855796      1.799314
  C      -6.827334     -3.918528      0.849832
  C      -7.002985     -4.554781     -0.375439
  C      -8.238588     -5.144550     -0.693889
  S      -8.372388     -5.912209     -2.286815
  C      -9.960666     -6.715887     -2.221118
  C     -11.051943     -6.144244     -2.886096
  C     -12.289133     -6.793099     -2.871751
  C     -12.438666     -8.003207     -2.191579
  C     -11.347257     -8.573048     -1.529031
  C     -10.106434     -7.936401     -1.547645
  C      -9.290322     -5.061805      0.229789
  C      -9.095164     -4.423778      1.454493
  C      -5.013819     -5.483595      7.383569
  C      -3.523322     -5.365430      7.048607
  C      -2.932865     -4.077554      7.654725
  C      -1.484719     -3.814704      7.341365
  C      -0.493261     -4.774864      7.593027
  C       0.851411     -4.526415      7.324584
  C       1.241221     -3.292378      6.786129
  S       2.906728     -2.876245      6.355675
  C       3.852805     -4.297007      6.865410
  C       4.554939     -4.250871      8.076494
  C       5.354570     -5.331577      8.454847
  C       5.452202     -6.455364      7.630701
  C       4.748531     -6.500085      6.424273
  C       3.952187     -5.422163      6.037624
  C       0.262080     -2.316779      6.537369
  C      -1.077208     -2.581519      6.812996
  H      -3.895455     -1.228609      3.269151
  H      -3.287617     -0.585572      1.731444
  H      -4.567885     -1.817694      1.726163
  H      -2.249364     -2.638846      1.103341
  H      -1.646316     -2.087694      4.048594
  H      -1.019109     -1.159167      2.667867
  H      -0.731880     -4.289672      4.604601
  H       1.112631     -5.928014      4.344853
  H       5.784796     -6.897122      1.564844
  H       7.989097     -5.782558      1.770100
  H       8.157198     -3.505496      2.778162
  H       6.092437     -2.367725      3.598029
  H       3.898249     -3.482634      3.430634
  H       2.499793     -3.812477      0.853620
  H       0.665533     -2.167978      1.126702
  H      -9.085479     -4.527958      5.173298
  H      -7.937602     -5.837722      5.528045
  H      -8.736234     -5.749082      3.936796
  H      -6.849121     -3.632789      5.106692
  H      -6.833063     -2.477639      3.068925
  H      -8.526838     -2.751119      3.520232
  H      -5.861015     -3.466422      1.083276
  H      -6.183076     -4.590541     -1.096423
  H     -10.927551     -5.194374     -3.407760
  H     -13.138206     -6.347802     -3.392494
  H     -13.406248     -8.507187     -2.181681
  H     -11.460717     -9.523095     -1.004268
  H      -9.246636     -8.378553     -1.043154
  H     -10.263858     -5.488938     -0.010482
  H      -9.930032     -4.362720      2.156438
  H      -5.428622     -6.427926      7.005054
  H      -5.579054     -4.655292      6.930897
  H      -5.164121     -5.448569      8.471974
  H      -3.006961     -6.211180      7.532630
  H      -3.062238     -4.173948      8.746866
  H      -3.534983     -3.209474      7.356751
  H      -0.769014     -5.742037      8.021919
  H       1.597891     -5.292239      7.534668
  H       4.473405     -3.369720      8.714285
  H       5.904068     -5.292317      9.396633
  H       6.082080     -7.295738      7.926673
  H       4.827928     -7.370811      5.771127
  H       3.416022     -5.452122      5.089949
  H       0.552477     -1.350542      6.119772
  H      -1.826329     -1.811187      6.613484
  N      -4.423491     -2.884478      4.998945
  N      -4.598843     -1.793643      5.545099
  H      -5.393920     -1.795574      6.215660
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.488032035614
  N      -3.009857     -3.928928      2.571437
  C      -2.620352     -4.932406      1.575640
  C      -2.602947     -6.309225      2.199729
  N      -3.771325     -6.452657      3.101419
  C      -5.020619     -6.708001      2.340274
  C      -6.223615     -6.286507      3.157867
  N      -5.958763     -5.004593      3.823008
  Mo     -4.102658     -4.463189      4.149411
  N      -3.285653     -5.520629      5.616620
  C      -2.660956     -6.795874      5.236887
  C      -3.509256     -7.458510      4.160598
  H      -2.587681     -7.466206      6.106332
  H      -1.629259     -6.629569      4.879982
  H      -4.474451     -7.752655      4.594061
  H      -3.025338     -8.354603      3.735736
  H      -7.087023     -6.209919      2.479752
  H      -6.477070     -7.052851      3.913027
  H      -4.978849     -6.097308      1.428253
  H      -5.084359     -7.768135      2.042421
  H      -1.612634     -4.705313      1.191284
  H      -3.305977     -4.879639      0.707750
  H      -1.695482     -6.409766      2.808761
  H      -2.601388     -7.108895      1.440487
  C      -3.637817     -1.502165      2.251286
  C      -2.558319     -2.579397      2.180076
  C      -1.322901     -2.177147      3.029846
  C      -0.175810     -3.138957      2.910303
  C      -0.043261     -4.213954      3.799009
  C       0.995973     -5.133100      3.663526
  C       1.923595     -4.996860      2.623034
  S       3.205873     -6.210808      2.451283
  C       4.700304     -5.249732      2.434123
  C       5.828114     -5.866456      1.868810
  C       7.060423     -5.215507      1.895457
  C       7.177875     -3.945618      2.468514
  C       6.050728     -3.333904      3.022176
  C       4.813553     -3.978795      3.013200
  C       1.798954     -3.929717      1.720486
  C       0.765471     -3.010707      1.875232
  C      -8.296056     -5.149533      4.740342
  C      -7.159700     -4.253278      4.248192
  C      -7.608421     -3.259879      3.135823
  C      -7.842940     -3.882813      1.788595
  C      -6.801911     -3.962078      0.849588
  C      -6.968319     -4.614427     -0.368445
  C      -8.203583     -5.202645     -0.690703
  S      -8.323991     -5.993899     -2.272586
  C      -9.945237     -6.730200     -2.232983
  C     -10.998736     -6.120323     -2.924362
  C     -12.261627     -6.717694     -2.929188
  C     -12.473909     -7.914815     -2.242501
  C     -11.420175     -8.522894     -1.553385
  C     -10.154189     -7.937200     -1.551819
  C      -9.263624     -5.103725      0.221657
  C      -9.077156     -4.450930      1.439960
  C      -5.019258     -5.482058      7.406022
  C      -3.529631     -5.364327      7.067441
  C      -2.937709     -4.072431      7.663561
  C      -1.490730     -3.813937      7.341032
  C      -0.501396     -4.774848      7.597941
  C       0.842980     -4.533361      7.322921
  C       1.235039     -3.305050      6.773231
  S       2.901813     -2.898635      6.338535
  C       3.843528     -4.301652      6.903359
  C       4.504249     -4.231142      8.136473
  C       5.298726     -5.299375      8.558318
  C       5.433350     -6.434604      7.754959
  C       4.772423     -6.502822      6.525789
  C       3.980599     -5.437676      6.096437
  C       0.258449     -2.328776      6.517864
  C      -1.081354     -2.586816      6.799438
  H      -3.889682     -1.238064      3.284260
  H      -3.270627     -0.595027      1.750859
  H      -4.552788     -1.824788      1.736310
  H      -2.231195     -2.649206      1.128129
  H      -1.649137     -2.102246      4.078095
  H      -1.011040     -1.172892      2.702712
  H      -0.739061     -4.309122      4.633346
  H       1.111376     -5.941155      4.388196
  H       5.736845     -6.852546      1.409079
  H       7.932400     -5.701625      1.454821
  H       8.142220     -3.436307      2.481154
  H       6.130620     -2.345733      3.478686
  H       3.947646     -3.496876      3.469171
  H       2.519773     -3.817995      0.909522
  H       0.682362     -2.176815      1.173517
  H      -9.092390     -4.519912      5.160534
  H      -7.948877     -5.828762      5.531825
  H      -8.738255     -5.750994      3.935456
  H      -6.854410     -3.628073      5.099224
  H      -6.825064     -2.491019      3.051071
  H      -8.522450     -2.759359      3.492961
  H      -5.835607     -3.512000      1.086838
  H      -6.141588     -4.664055     -1.080930
  H     -10.824824     -5.181582     -3.451759
  H     -13.081312     -6.243056     -3.470829
  H     -13.461281     -8.378993     -2.248358
  H     -11.582737     -9.462789     -1.023286
  H      -9.322865     -8.409220     -1.026347
  H     -10.236234     -5.531604     -0.021646
  H      -9.917889     -4.378697      2.133915
  H      -5.433905     -6.429110      7.034209
  H      -5.585592     -4.657312      6.948724
  H      -5.168060     -5.440112      8.494459
  H      -3.011936     -6.206841      7.555793
  H      -3.062220     -4.161931      8.756853
  H      -3.540741     -3.205840      7.363443
  H      -0.778895     -5.736740      8.037096
  H       1.587767     -5.299813      7.537638
  H       4.394982     -3.340752      8.757041
  H       5.815668     -5.241237      9.517448
  H       6.059396     -7.265098      8.085050
  H       4.880879     -7.382359      5.888764
  H       3.476337     -5.487112      5.132079
  H       0.550996     -1.367632      6.089781
  H      -1.828788     -1.816518      6.593663
  N      -4.426508     -2.890490      5.010847
  N      -4.605477     -1.798162      5.552217
  H      -5.404762     -1.798247      6.217895
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.488147234765
  N      -3.024956     -3.947825      2.578494
  C      -2.632327     -4.952778      1.585643
  C      -2.614153     -6.328208      2.213163
  N      -3.781250     -6.470962      3.116694
  C      -5.034153     -6.726895      2.360615
  C      -6.234284     -6.305835      3.183024
  N      -5.967017     -5.023022      3.847567
  Mo     -4.109219     -4.480881      4.162196
  N      -3.283503     -5.536096      5.626273
  C      -2.660681     -6.811815      5.246489
  C      -3.514569     -7.475886      4.175324
  H      -2.584110     -7.480618      6.116945
  H      -1.630006     -6.647105      4.884886
  H      -4.477627     -7.769383      4.613722
  H      -3.032975     -8.372433      3.748800
  H      -7.101083     -6.230154      2.508357
  H      -6.484358     -7.072475      3.938907
  H      -4.996921     -6.115711      1.449045
  H      -5.098750     -7.786742      2.062396
  H      -1.624069     -4.725509      1.202301
  H      -3.316346     -4.902681      0.716333
  H      -1.706045     -6.426356      2.822256
  H      -2.612148     -7.129784      1.455874
  C      -3.657969     -1.523031      2.251036
  C      -2.576616     -2.598877      2.185433
  C      -1.345395     -2.192692      3.038244
  C      -0.197829     -3.154721      2.927852
  C      -0.071504     -4.229673      3.817858
  C       0.970599     -5.146642      3.692307
  C       1.902195     -5.014799      2.655268
  S       3.175864     -6.238448      2.494048
  C       4.664815     -5.279240      2.366360
  C       5.755725     -5.893164      1.731568
  C       6.982553     -5.233398      1.671352
  C       7.127663     -3.957915      2.224766
  C       6.035483     -3.348399      2.847976
  C       4.806671     -4.003202      2.928649
  C       1.786528     -3.946082      1.752941
  C       0.752771     -3.026333      1.900839
  C      -8.305596     -5.161744      4.762575
  C      -7.167003     -4.268792      4.269225
  C      -7.609864     -3.279499      3.150699
  C      -7.830474     -3.906601      1.803477
  C      -6.778842     -3.988239      0.876285
  C      -6.929746     -4.647774     -0.339332
  C      -8.160648     -5.238629     -0.672618
  S      -8.256591     -6.042766     -2.248658
  C      -9.905257     -6.715308     -2.254941
  C     -10.919345     -6.052268     -2.956065
  C     -12.202331     -6.602338     -3.002982
  C     -12.473762     -7.805910     -2.348576
  C     -11.459556     -8.466829     -1.648762
  C     -10.173495     -7.927714     -1.604784
  C      -9.232049     -5.134692      0.225699
  C      -9.060220     -4.476187      1.443105
  C      -4.997923     -5.486432      7.437283
  C      -3.512464     -5.374697      7.079369
  C      -2.911245     -4.082405      7.666774
  C      -1.465169     -3.822002      7.339748
  C      -0.471357     -4.781117      7.588443
  C       0.871655     -4.532862      7.309348
  C       1.256726     -3.298147      6.767056
  S       2.921412     -2.881646      6.332884
  C       3.868225     -4.251959      6.967947
  C       4.434091     -4.166859      8.246725
  C       5.219764     -5.216615      8.726755
  C       5.441508     -6.346758      7.934957
  C       4.877456     -6.428329      6.659350
  C       4.092650     -5.382306      6.172669
  C       0.276061     -2.323430      6.524056
  C      -1.061636     -2.589946      6.805430
  H      -3.914041     -1.256975      3.282475
  H      -3.290218     -0.616394      1.749988
  H      -4.570159     -1.848421      1.733327
  H      -2.246279     -2.670770      1.134665
  H      -1.676555     -2.112965      4.084999
  H      -1.033440     -1.189788      2.707289
  H      -0.771425     -4.327234      4.647360
  H       1.083255     -5.951017      4.420279
  H       5.638585     -6.880848      1.281732
  H       7.826766     -5.716081      1.176204
  H       8.086500     -3.441173      2.167910
  H       6.137897     -2.354473      3.287331
  H       3.965204     -3.523054      3.431371
  H       2.512829     -3.834092      0.946937
  H       0.675676     -2.192160      1.198692
  H      -9.101859     -4.529845      5.179407
  H      -7.960640     -5.838969      5.556531
  H      -8.747109     -5.765204      3.958703
  H      -6.861994     -3.639742      5.117182
  H      -6.826834     -2.509429      3.069764
  H      -8.527540     -2.779266      3.498925
  H      -5.815120     -3.537728      1.123336
  H      -6.094461     -4.701160     -1.041722
  H     -10.698418     -5.110752     -3.460133
  H     -12.991195     -6.086823     -3.553100
  H     -13.476824     -8.233571     -2.387597
  H     -11.668462     -9.410782     -1.142753
  H      -9.371740     -8.440854     -1.070594
  H     -10.200899     -5.566206     -0.026136
  H      -9.908602     -4.402849      2.127730
  H      -5.421241     -6.431261      7.069842
  H      -5.566327     -4.659009      6.988197
  H      -5.132820     -5.444770      8.527600
  H      -2.992609     -6.218304      7.563778
  H      -3.031336     -4.169391      8.760800
  H      -3.513928     -3.214956      7.367337
  H      -0.744200     -5.746058      8.022828
  H       1.621088     -5.297907      7.516461
  H       4.257994     -3.279767      8.856345
  H       5.662622     -5.147914      9.721684
  H       6.060884     -7.162484      8.311309
  H       5.053355     -7.304584      6.032847
  H       3.659111     -5.444142      5.174343
  H       0.562786     -1.357738      6.102059
  H      -1.812811     -1.822024      6.604588
  N      -4.428652     -2.907828      5.024136
  N      -4.605428     -1.813924      5.561997
  H      -5.405552     -1.810607      6.226935
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.488237403956
  N      -3.020033     -3.956680      2.599018
  C      -2.622684     -4.965071      1.611981
  C      -2.609659     -6.338685      2.243874
  N      -3.781888     -6.477119      3.141533
  C      -5.030256     -6.734447      2.378997
  C      -6.234552     -6.309069      3.194281
  N      -5.968800     -5.024933      3.857359
  Mo     -4.112030     -4.483857      4.179859
  N      -3.295053     -5.534930      5.651303
  C      -2.674976     -6.814567      5.280263
  C      -3.523357     -7.479004      4.205091
  H      -2.607893     -7.481011      6.153290
  H      -1.640629     -6.655695      4.926638
  H      -4.489836     -7.768363      4.638736
  H      -3.041725     -8.378165      3.784158
  H      -7.097729     -6.233137      2.514833
  H      -6.490300     -7.073788      3.950265
  H      -4.987594     -6.126147      1.465782
  H      -5.094151     -7.795116      2.083382
  H      -1.611825     -4.740464      1.233818
  H      -3.301263     -4.916186      0.738313
  H      -1.704757     -6.435731      2.857676
  H      -2.604503     -7.142751      1.489261
  C      -3.642986     -1.529435      2.270251
  C      -2.565605     -2.609482      2.206806
  C      -1.334203     -2.204508      3.061354
  C      -0.184088     -3.162249      2.950160
  C      -0.057931     -4.241160      3.835064
  C       0.987708     -5.154692      3.708743
  C       1.923478     -5.013443      2.675894
  S       3.196554     -6.237088      2.513089
  C       4.676640     -5.278631      2.300825
  C       5.720229     -5.877450      1.578603
  C       6.942082     -5.217038      1.451366
  C       7.126799     -3.956029      2.024822
  C       6.080949     -3.360881      2.736170
  C       4.859541     -4.016980      2.885013
  C       1.806301     -3.941359      1.777697
  C       0.769685     -3.026000      1.927113
  C      -8.309276     -5.166471      4.765546
  C      -7.169873     -4.271654      4.277558
  C      -7.611366     -3.276948      3.162346
  C      -7.826466     -3.895964      1.810723
  C      -6.772430     -3.964631      0.885005
  C      -6.917498     -4.614080     -0.336415
  C      -8.143942     -5.211195     -0.676172
  S      -8.226703     -6.009934     -2.255295
  C      -9.867465     -6.701429     -2.269351
  C     -10.898795     -6.023315     -2.930062
  C     -12.175418     -6.587070     -2.982602
  C     -12.423027     -7.819969     -2.374663
  C     -11.391821     -8.495762     -1.715527
  C     -10.111970     -7.942204     -1.665644
  C      -9.217230     -5.120859      0.220946
  C      -9.052153     -4.468877      1.442895
  C      -5.015266     -5.475819      7.455804
  C      -3.528683     -5.362850      7.102713
  C      -2.931144     -4.064547      7.678973
  C      -1.485707     -3.811135      7.345494
  C      -0.495783     -4.770739      7.606191
  C       0.846131     -4.535929      7.313807
  C       1.234463     -3.315198      6.743918
  S       2.896465     -2.927610      6.273574
  C       3.836833     -4.271322      6.972747
  C       4.337870     -4.163125      8.276302
  C       5.110866     -5.197384      8.807661
  C       5.385743     -6.333417      8.041530
  C       4.887552     -6.437189      6.740276
  C       4.114176     -5.407320      6.202765
  C       0.258768     -2.338265      6.491231
  C      -1.078803     -2.590856      6.787323
  H      -3.899150     -1.261011      3.300971
  H      -3.271461     -0.624819      1.768433
  H      -4.555656     -1.852357      1.751800
  H      -2.233797     -2.682601      1.156537
  H      -1.666190     -2.127437      4.107972
  H      -1.023614     -1.200357      2.732764
  H      -0.761454     -4.343657      4.662145
  H       1.100756     -5.962309      4.433443
  H       5.569571     -6.852996      1.112770
  H       7.749789     -5.687611      0.888357
  H       8.080684     -3.438478      1.915822
  H       6.216079     -2.378238      3.191675
  H       4.054401     -3.550155      3.455568
  H       2.534135     -3.822933      0.974139
  H       0.692308     -2.188695      1.228758
  H      -9.105649     -4.536326      5.184852
  H      -7.965417     -5.848050      5.556366
  H      -8.750225     -5.765691      3.958184
  H      -6.866659     -3.645641      5.128430
  H      -6.829854     -2.504775      3.088133
  H      -8.530869     -2.780379      3.510831
  H      -5.811782     -3.510285      1.137019
  H      -6.081016     -4.655273     -1.038160
  H     -10.695694     -5.059728     -3.398757
  H     -12.977832     -6.059871     -3.501036
  H     -13.421114     -8.258659     -2.418403
  H     -11.582550     -9.461908     -1.245564
  H      -9.297242     -8.466105     -1.162453
  H     -10.182782     -5.556910     -0.035292
  H      -9.902509     -4.405747      2.126031
  H      -5.434133     -6.424953      7.094274
  H      -5.583999     -4.653961      6.996539
  H      -5.155615     -5.424952      8.544947
  H      -3.007872     -6.200635      7.596041
  H      -3.050287     -4.140072      8.773976
  H      -3.534337     -3.200323      7.371194
  H      -0.771764     -5.726653      8.058321
  H       1.592022     -5.301947      7.528479
  H       4.121130     -3.270735      8.864698
  H       5.503207     -5.111805      9.822257
  H       5.995504     -7.136599      8.458398
  H       5.104461     -7.318932      6.134809
  H       3.728560     -5.486811      5.185757
  H       0.549248     -1.382911      6.048892
  H      -1.826970     -1.822557      6.576904
  N      -4.435438     -2.908335      5.036368
  N      -4.618840     -1.811430      5.567112
  H      -5.415987     -1.810840      6.235547
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.488182709974
  N      -3.005305     -3.891642      2.568752
  C      -2.608442     -4.893732      1.576122
  C      -2.588246     -6.269972      2.201857
  N      -3.757527     -6.417021      3.101405
  C      -5.002940     -6.678086      2.337395
  C      -6.209395     -6.257309      3.153805
  N      -5.950779     -4.972114      3.815784
  Mo     -4.097074     -4.427320      4.147298
  N      -3.288271     -5.484453      5.618775
  C      -2.657028     -6.757405      5.244169
  C      -3.495125     -7.421798      4.160987
  H      -2.589391     -7.428420      6.113417
  H      -1.622309     -6.589661      4.897299
  H      -4.461195     -7.721324      4.589044
  H      -3.004622     -8.314854      3.737365
  H      -7.071982     -6.184020      2.474586
  H      -6.462451     -7.023101      3.909943
  H      -4.961222     -6.068060      1.425025
  H      -5.062508     -7.738611      2.039607
  H      -1.598962     -4.664851      1.197129
  H      -3.289075     -4.842341      0.704139
  H      -1.681105     -6.366023      2.811579
  H      -2.582456     -7.070677      1.443750
  C      -3.627414     -1.463741      2.243159
  C      -2.547341     -2.541460      2.185391
  C      -1.319082     -2.136574      3.047884
  C      -0.165001     -3.088589      2.930770
  C      -0.032330     -4.169394      3.811625
  C       1.010883     -5.084978      3.673730
  C       1.945710     -4.936774      2.639678
  S       3.210251     -6.169037      2.466905
  C       4.715697     -5.235726      2.318488
  C       5.776272     -5.845431      1.631998
  C       7.016993     -5.210901      1.568775
  C       7.203703     -3.964471      2.170696
  C       6.141402     -3.357267      2.846724
  C       4.901229     -3.988484      2.932521
  C       1.822437     -3.861369      1.746386
  C       0.783975     -2.948700      1.903277
  C      -8.282257     -5.126846      4.741434
  C      -7.155382     -4.225293      4.237579
  C      -7.619301     -3.242078      3.120549
  C      -7.859134     -3.872797      1.777896
  C      -6.824101     -3.943019      0.831390
  C      -6.992677     -4.596692     -0.384967
  C      -8.221932     -5.205353     -0.695298
  S      -8.331198     -6.015230     -2.267905
  C      -9.932705     -6.793358     -2.221597
  C     -11.026160     -6.161411     -2.827046
  C     -12.273764     -6.788765     -2.830543
  C     -12.430897     -8.039810     -2.229761
  C     -11.338396     -8.669127     -1.626793
  C     -10.087220     -8.051641     -1.625452
  C      -9.274961     -5.118757      0.225508
  C      -9.088604     -4.456181      1.439059
  C      -5.036043     -5.429935      7.395413
  C      -3.542363     -5.328849      7.068873
  C      -2.943082     -4.045022      7.672550
  C      -1.487215     -3.809976      7.378359
  C      -0.517524     -4.792204      7.628753
  C       0.830764     -4.572946      7.357865
  C       1.246962     -3.346664      6.820506
  S       2.918307     -2.988635      6.357580
  C       3.822750     -4.387137      6.990681
  C       4.313424     -4.357796      8.302025
  C       5.052432     -5.438028      8.787418
  C       5.305809     -6.540623      7.967551
  C       4.818664     -6.565071      6.658115
  C       4.077536     -5.489427      6.165841
  C       0.291562     -2.346479      6.582456
  C      -1.052750     -2.583650      6.857390
  H      -3.898830     -1.205659      3.272415
  H      -3.251328     -0.553525      1.755287
  H      -4.531483     -1.784558      1.708200
  H      -2.207966     -2.610304      1.137153
  H      -1.653278     -2.068248      4.093803
  H      -1.010921     -1.128722      2.728026
  H      -0.732390     -4.276968      4.644339
  H       1.124785     -5.899493      4.392531
  H       5.625955     -6.812333      1.148408
  H       7.838649     -5.691084      1.034915
  H       8.172757     -3.467267      2.112953
  H       6.279879     -2.386922      3.326532
  H       4.083714     -3.516964      3.478025
  H       2.546480     -3.738241      0.940421
  H       0.702493     -2.109354      1.207927
  H      -9.079735     -4.501171      5.165397
  H      -7.924604     -5.801343      5.532580
  H      -8.726173     -5.733953      3.941713
  H      -6.850176     -3.591484      5.082528
  H      -6.842361     -2.468323      3.025627
  H      -8.534063     -2.745883      3.481469
  H      -5.861590     -3.480492      1.059334
  H      -6.172300     -4.632460     -1.105378
  H     -10.893770     -5.182608     -3.290054
  H     -13.124369     -6.296918     -3.304663
  H     -13.406243     -8.528689     -2.235330
  H     -11.458864     -9.649246     -1.162479
  H      -9.227295     -8.539067     -1.164970
  H     -10.243187     -5.561470     -0.007849
  H      -9.925064     -4.393244      2.138888
  H      -5.459081     -6.367648      7.009642
  H      -5.589467     -4.593374      6.942787
  H      -5.192877     -5.397207      8.482723
  H      -3.038030     -6.178674      7.558291
  H      -3.092895     -4.127338      8.763402
  H      -3.524753     -3.170060      7.353501
  H      -0.815498     -5.755729      8.050757
  H       1.559923     -5.356926      7.558787
  H       4.114022     -3.490554      8.932988
  H       5.435945     -5.414689      9.808582
  H       5.888764     -7.380319      8.349235
  H       5.017823     -7.421319      6.011677
  H       3.698404     -5.508496      5.143150
  H       0.602559     -1.384924      6.169336
  H      -1.785155     -1.796795      6.660198
  N      -4.421756     -2.855263      5.012151
  N      -4.603452     -1.758661      5.547014
  H      -5.401908     -1.759404      6.213497
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.488362282650
  N      -3.010868     -3.937337      2.596595
  C      -2.610894     -4.947734      1.612995
  C      -2.593268     -6.318885      2.250001
  N      -3.764900     -6.457811      3.147745
  C      -5.010241     -6.722409      2.383588
  C      -6.217842     -6.296361      3.191997
  N      -5.958396     -5.007861      3.847574
  Mo     -4.104399     -4.461070      4.178064
  N      -3.292369     -5.504304      5.657160
  C      -2.664117     -6.781883      5.292085
  C      -3.504480     -7.454586      4.215569
  H      -2.597159     -7.445681      6.167122
  H      -1.629286     -6.618983      4.942095
  H      -4.470898     -7.749138      4.646107
  H      -3.015395     -8.351935      3.799395
  H      -7.078090     -6.227201      2.509032
  H      -6.474083     -7.056678      3.952290
  H      -4.966015     -6.118274      1.467450
  H      -5.070041     -7.784812      2.093217
  H      -1.600598     -4.721523      1.234444
  H      -3.289490     -4.904740      0.738987
  H      -1.688155     -6.411268      2.863943
  H      -2.586043     -7.125528      1.498123
  C      -3.637666     -1.514554      2.252318
  C      -2.555888     -2.591008      2.201902
  C      -1.329803     -2.180398      3.062086
  C      -0.176008     -3.134640      2.952890
  C      -0.044211     -4.211599      3.839508
  C       1.002777     -5.122981      3.712234
  C       1.938025     -4.980136      2.678818
  S       3.209021     -6.205308      2.517094
  C       4.693326     -5.255202      2.293409
  C       5.729918     -5.857227      1.564767
  C       6.955575     -5.203981      1.434941
  C       7.149830     -3.946377      2.011809
  C       6.110832     -3.347330      2.730077
  C       4.886541     -3.996888      2.882090
  C       1.816602     -3.909392      1.779672
  C       0.776299     -2.997595      1.928508
  C      -8.298953     -5.149066      4.755275
  C      -7.163300     -4.255042      4.257623
  C      -7.610167     -3.276749      3.130323
  C      -7.828565     -3.915974      1.788243
  C      -6.776973     -3.998482      0.861137
  C      -6.925804     -4.664375     -0.351108
  C      -8.152734     -5.267970     -0.678741
  S      -8.239023     -6.089908     -2.246523
  C      -9.887440     -6.764160     -2.263031
  C     -10.918912     -6.055591     -2.891026
  C     -12.203254     -6.601694     -2.941348
  C     -12.457968     -7.848622     -2.365855
  C     -11.426541     -8.555520     -1.741023
  C     -10.139459     -8.018616     -1.691902
  C      -9.223096     -5.166224      0.220757
  C      -9.054794     -4.495930      1.432674
  C      -5.029286     -5.439786      7.444851
  C      -3.538730     -5.334153      7.106591
  C      -2.940644     -4.041243      7.693545
  C      -1.489593     -3.794670      7.380069
  C      -0.509270     -4.768875      7.621942
  C       0.835814     -4.538036      7.341186
  C       1.237971     -3.305880      6.806219
  S       2.904375     -2.929439      6.340733
  C       3.827959     -4.308878      6.989834
  C       4.315889     -4.259252      8.302127
  C       5.069911     -5.322949      8.800128
  C       5.342026     -6.429923      7.991391
  C       4.857786     -6.474938      6.681866
  C       4.100170     -5.416094      6.177683
  C       0.271958     -2.313961      6.574921
  C      -1.069280     -2.563992      6.856039
  H      -3.906506     -1.246948      3.280078
  H      -3.263571     -0.608817      1.754457
  H      -4.543181     -1.841040      1.723381
  H      -2.216248     -2.667624      1.154342
  H      -1.665607     -2.104190      4.107173
  H      -1.021999     -1.174993      2.734560
  H      -0.745128     -4.315362      4.669017
  H       1.118736     -5.929740      4.438204
  H       5.571987     -6.831610      1.098855
  H       7.758458     -5.677393      0.867509
  H       8.106480     -3.434241      1.901154
  H       6.255213     -2.368161      3.190037
  H       4.087374     -3.530509      3.460157
  H       2.543396     -3.788602      0.975610
  H       0.695662     -2.161643      1.228884
  H      -9.097798     -4.517931      5.168350
  H      -7.951625     -5.820720      5.553127
  H      -8.737799     -5.758518      3.954467
  H      -6.863390     -3.617750      5.101539
  H      -6.831071     -2.503765      3.043137
  H      -8.530139     -2.778097      3.474541
  H      -5.816634     -3.538316      1.103010
  H      -6.092390     -4.712114     -1.055961
  H     -10.710132     -5.081424     -3.334936
  H     -13.006064     -6.050214     -3.433170
  H     -13.461772     -8.274080     -2.408785
  H     -11.622752     -9.532649     -1.296662
  H      -9.325506     -8.565029     -1.213532
  H     -10.189512     -5.605167     -0.027015
  H      -9.903343     -4.422410      2.116949
  H      -5.450243     -6.384099      7.073236
  H      -5.590364     -4.611589      6.987134
  H      -5.178013     -5.395900      8.533126
  H      -3.027939     -6.176851      7.601766
  H      -3.076304     -4.118421      8.786557
  H      -3.533162     -3.172780      7.377465
  H      -0.795774     -5.734383      8.046773
  H       1.573636     -5.316386      7.536507
  H       4.103531     -3.388304      8.923671
  H       5.451319     -5.282896      9.821669
  H       5.937347     -7.256666      8.382245
  H       5.070925     -7.334524      6.044139
  H       3.720984     -5.452583      5.156032
  H       0.572089     -1.348637      6.161945
  H      -1.809519     -1.782856      6.665732
  N      -4.431309     -2.882569      5.027882
  N      -4.614776     -1.782379      5.551886
  H      -5.403971     -1.780371      6.229587
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.488367506224
  N      -3.016325     -3.946313      2.598327
  C      -2.614122     -4.958503      1.617474
  C      -2.594409     -6.328072      2.258116
  N      -3.766370     -6.467091      3.155708
  C      -5.011879     -6.736544      2.392935
  C      -6.219760     -6.309539      3.201765
  N      -5.962635     -5.017686      3.852184
  Mo     -4.109339     -4.468436      4.180285
  N      -3.296395     -5.506687      5.662291
  C      -2.664541     -6.783221      5.300528
  C      -3.503717     -7.460637      4.225963
  H      -2.595196     -7.444776      6.177134
  H      -1.630327     -6.618415      4.949657
  H      -4.469434     -7.756296      4.657317
  H      -3.012568     -8.357860      3.811988
  H      -7.081563     -6.245111      2.520289
  H      -6.472818     -7.067550      3.965451
  H      -4.969608     -6.135803      1.474570
  H      -5.070061     -7.800070      2.106404
  H      -1.604055     -4.731680      1.238648
  H      -3.292441     -4.919042      0.743120
  H      -1.689469     -6.416802      2.872966
  H      -2.584976     -7.136732      1.508438
  C      -3.649084     -1.526288      2.246876
  C      -2.563872     -2.599600      2.202343
  C      -1.340651     -2.184029      3.064890
  C      -0.184305     -3.135347      2.957861
  C      -0.050784     -4.211444      3.845583
  C       0.995153     -5.123636      3.716342
  C       1.926777     -4.983730      2.679329
  S       3.192197     -6.213919      2.513217
  C       4.676612     -5.266678      2.278924
  C       5.701241     -5.860920      1.527822
  C       6.925233     -5.206646      1.386775
  C       7.128756     -3.955834      1.974913
  C       6.101220     -3.364383      2.715766
  C       4.879323     -4.015334      2.879258
  C       1.806425     -3.911434      1.782004
  C       0.767200     -2.998588      1.932621
  C      -8.302085     -5.166680      4.759582
  C      -7.168194     -4.268258      4.265647
  C      -7.616776     -3.283399      3.144203
  C      -7.830721     -3.910630      1.795770
  C      -6.779775     -3.971983      0.866055
  C      -6.923339     -4.627424     -0.352527
  C      -8.144381     -5.240668     -0.684321
  S      -8.223892     -6.051468     -2.257901
  C      -9.867356     -6.737812     -2.276119
  C     -10.901456     -6.043246     -2.915792
  C     -12.181251     -6.599640     -2.966693
  C     -12.428769     -7.843364     -2.381069
  C     -11.394890     -8.536215     -1.744897
  C     -10.112458     -7.988279     -1.693593
  C      -9.214525     -5.158849      0.217272
  C      -9.051757     -4.498545      1.435378
  C      -5.029571     -5.427426      7.454022
  C      -3.539460     -5.329234      7.111494
  C      -2.935752     -4.034296      7.688555
  C      -1.483966     -3.793095      7.372884
  C      -0.504160     -4.766370      7.621113
  C       0.841512     -4.537002      7.341416
  C       1.244526     -3.307965      6.799350
  S       2.912763     -2.930492      6.341086
  C       3.835979     -4.304406      7.001732
  C       4.321812     -4.246012      8.314482
  C       5.077443     -5.305229      8.819525
  C       5.353096     -6.416281      8.017402
  C       4.871535     -6.469498      6.707227
  C       4.112473     -5.415230      6.195844
  C       0.278952     -2.317524      6.560887
  C      -1.062483     -2.565692      6.842175
  H      -3.922887     -1.257723      3.272959
  H      -3.276118     -0.620153      1.748873
  H      -4.551384     -1.857123      1.715040
  H      -2.221145     -2.677629      1.155890
  H      -1.678296     -2.107965      4.109575
  H      -1.035417     -1.178076      2.736733
  H      -0.750554     -4.315070      4.676343
  H       1.112237     -5.930251      4.441944
  H       5.535089     -6.829359      1.052547
  H       7.719089     -5.673682      0.801643
  H       8.083738     -3.442591      1.855320
  H       6.253265     -2.390147      3.183699
  H       4.088172     -3.555404      3.473566
  H       2.531918     -3.791443      0.976641
  H       0.685963     -2.162855      1.232801
  H      -9.101585     -4.539148      5.176862
  H      -7.952935     -5.842214      5.553344
  H      -8.740589     -5.772462      3.955780
  H      -6.868602     -3.634617      5.112326
  H      -6.840439     -2.506763      3.064685
  H      -8.539104     -2.791070      3.491146
  H      -5.823518     -3.504908      1.111644
  H      -6.090159     -4.660589     -1.058483
  H     -10.697826     -5.072327     -3.369112
  H     -12.985975     -6.059240     -3.467613
  H     -13.428952     -8.277190     -2.424825
  H     -11.585567     -9.510755     -1.292539
  H      -9.296632     -8.524040     -1.206032
  H     -10.176214     -5.606987     -0.033122
  H      -9.899971     -4.441192      2.121597
  H      -5.455500     -6.370789      7.085718
  H      -5.588790     -4.597989      6.996483
  H      -5.174864     -5.380560      8.542678
  H      -3.031241     -6.171422      7.610218
  H      -3.072011     -4.101039      8.782173
  H      -3.525326     -3.166839      7.364367
  H      -0.791069     -5.728845      8.052266
  H       1.579344     -5.313559      7.544375
  H       4.106989     -3.371810      8.930500
  H       5.457170     -5.258783      9.841431
  H       5.949603     -7.239504      8.413799
  H       5.087833     -7.332159      6.074714
  H       3.733968     -5.457930      5.173887
  H       0.579684     -1.354643      6.142711
  H      -1.802418     -1.785927      6.645279
  N      -4.437391     -2.888806      5.027391
  N      -4.620800     -1.787512      5.549325
  H      -5.411478     -1.783889      6.225312
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.488384633294
  N      -3.009411     -3.942329      2.611976
  C      -2.604585     -4.954115      1.631997
  C      -2.586606     -6.323889      2.272064
  N      -3.761701     -6.463333      3.165315
  C      -5.003679     -6.733087      2.397101
  C      -6.215136     -6.305795      3.200714
  N      -5.960428     -5.014439      3.852998
  Mo     -4.108672     -4.465286      4.189997
  N      -3.302349     -5.503685      5.674799
  C      -2.668896     -6.779968      5.314943
  C      -3.503159     -7.457012      4.236386
  H      -2.603636     -7.442213      6.191367
  H      -1.632955     -6.615234      4.969197
  H      -4.470582     -7.753083      4.663647
  H      -3.009965     -8.353915      3.824162
  H      -7.073601     -6.239957      2.514955
  H      -6.472685     -7.064168      3.962545
  H      -4.957453     -6.132585      1.478743
  H      -5.060491     -7.796671      2.110468
  H      -1.593501     -4.727367      1.255870
  H      -3.280511     -4.914219      0.755789
  H      -1.683672     -6.412693      2.889740
  H      -2.574577     -7.132226      1.522088
  C      -3.635467     -1.520452      2.261156
  C      -2.552622     -2.596234      2.218905
  C      -1.330023     -2.183729      3.084325
  C      -0.174037     -3.134825      2.974435
  C      -0.042082     -4.214868      3.857444
  C       1.002579     -5.128224      3.724412
  C       1.935153     -4.984874      2.687974
  S       3.196241     -6.218914      2.516055
  C       4.681434     -5.278909      2.255365
  C       5.691645     -5.877718      1.488722
  C       6.916415     -5.228819      1.328421
  C       7.134164     -3.978961      1.912995
  C       6.120964     -3.382907      2.670031
  C       4.899171     -4.028616      2.852852
  C       1.816161     -3.908313      1.795594
  C       0.778173     -2.994794      1.950248
  C      -8.301206     -5.163643      4.757542
  C      -7.167739     -4.265527      4.262069
  C      -7.615921     -3.286411      3.135540
  C      -7.825944     -3.922359      1.790828
  C      -6.771756     -3.989495      0.865193
  C      -6.911863     -4.650000     -0.350863
  C      -8.131906     -5.265213     -0.683251
  S      -8.205820     -6.084540     -2.252520
  C      -9.856212     -6.753920     -2.280522
  C     -10.893310     -6.020424     -2.870129
  C     -12.178989     -6.562313     -2.926876
  C     -12.429044     -7.830746     -2.397790
  C     -11.392094     -8.562547     -1.812592
  C     -10.103873     -8.028728     -1.755196
  C      -9.204252     -5.180059      0.215248
  C      -9.045438     -4.512961      1.430154
  C      -5.040640     -5.427629      7.461607
  C      -3.549722     -5.326722      7.123297
  C      -2.950090     -4.030731      7.701382
  C      -1.499291     -3.786305      7.384603
  C      -0.517749     -4.759751      7.624248
  C       0.826483     -4.527077      7.341482
  C       1.226502     -3.294484      6.805625
  S       2.892423     -2.916358      6.339611
  C       3.817380     -4.288975      7.000447
  C       4.297472     -4.234033      8.315406
  C       5.052839     -5.293695      8.819937
  C       5.334218     -6.401263      8.014988
  C       4.858214     -6.450967      6.702659
  C       4.098976     -5.396486      6.191908
  C       0.259357     -2.303270      6.577047
  C      -1.080846     -2.555091      6.860528
  H      -3.911781     -1.251802      3.286484
  H      -3.259192     -0.614866      1.764686
  H      -4.536714     -1.849382      1.726332
  H      -2.207186     -2.673927      1.173277
  H      -1.668444     -2.111050      4.128936
  H      -1.024384     -1.176765      2.759633
  H      -0.742754     -4.321097      4.687473
  H       1.118151     -5.938404      4.446738
  H       5.513878     -6.845694      1.016798
  H       7.699131     -5.699392      0.731260
  H       8.089330     -3.469734      1.778573
  H       6.285091     -2.409374      3.135325
  H       4.119174     -3.566075      3.459242
  H       2.541699     -3.785619      0.990725
  H       0.698260     -2.155877      1.254105
  H      -9.101934     -4.535683      5.171806
  H      -7.952296     -5.836215      5.553958
  H      -8.738004     -5.772568      3.955189
  H      -6.870619     -3.628062      5.106786
  H      -6.840538     -2.509205      3.053121
  H      -8.539422     -2.793471      3.478418
  H      -5.816428     -3.520830      1.111073
  H      -6.076998     -4.684910     -1.054700
  H     -10.687235     -5.030908     -3.280117
  H     -12.986267     -5.991497     -3.388345
  H     -13.433828     -8.253276     -2.446419
  H     -11.584949     -9.556184     -1.404911
  H      -9.285650     -8.594561     -1.307304
  H     -10.165090     -5.629641     -0.035564
  H      -9.895877     -4.452028      2.113275
  H      -5.463754     -6.371243      7.090708
  H      -5.600366     -4.598623      7.003728
  H      -5.189082     -5.382544      8.549897
  H      -3.041644     -6.168171      7.623382
  H      -3.086708     -4.097779      8.794925
  H      -3.541434     -3.164475      7.376934
  H      -0.802291     -5.725548      8.049549
  H       1.565666     -5.304387      7.535767
  H       4.078588     -3.362191      8.933337
  H       5.428203     -5.250369      9.843585
  H       5.930685     -7.224698      8.410999
  H       5.078612     -7.311245      6.068335
  H       3.723046     -5.436269      5.168890
  H       0.557558     -1.337088      6.164821
  H      -1.822426     -1.775087      6.670813
  N      -4.440662     -2.886749      5.037805
  N      -4.628417     -1.785537      5.558977
  H      -5.412661     -1.787613      6.242422
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.488367624251
  N      -3.003724     -3.931661      2.597326
  C      -2.596995     -4.945981      1.620655
  C      -2.580687     -6.314235      2.263967
  N      -3.757470     -6.450812      3.155249
  C      -4.998226     -6.719967      2.385147
  C      -6.210089     -6.292095      3.186751
  N      -5.956125     -5.000502      3.837580
  Mo     -4.104739     -4.450382      4.175797
  N      -3.300651     -5.486454      5.663810
  C      -2.669821     -6.765211      5.307636
  C      -3.502879     -7.443097      4.228756
  H      -2.607222     -7.425631      6.185668
  H      -1.633041     -6.603309      4.963153
  H      -4.471669     -7.737395      4.654115
  H      -3.009753     -8.341346      3.819372
  H      -7.067687     -6.227103      2.500340
  H      -6.467983     -7.049404      3.949481
  H      -4.949995     -6.119964      1.466419
  H      -5.055434     -7.783755      2.099359
  H      -1.585155     -4.719948      1.246176
  H      -3.271206     -4.908727      0.743001
  H      -1.679168     -6.402559      2.883735
  H      -2.568047     -7.124097      1.515645
  C      -3.633649     -1.513167      2.234140
  C      -2.547870     -2.586321      2.200873
  C      -1.330341     -2.169849      3.071167
  C      -0.172596     -3.119640      2.968000
  C      -0.040632     -4.196497      3.854754
  C       1.008347     -5.105184      3.730526
  C       1.947544     -4.959723      2.701019
  S       3.217958     -6.185494      2.547314
  C       4.693424     -5.235416      2.270854
  C       5.694692     -5.821033      1.483040
  C       6.914050     -5.164841      1.312409
  C       7.134393     -3.920133      1.906875
  C       6.129974     -3.337148      2.685452
  C       4.914300     -3.990847      2.879510
  C       1.828000     -3.887891      1.803037
  C       0.784109     -2.979475      1.947987
  C      -8.294305     -5.148816      4.749740
  C      -7.164106     -4.251646      4.245179
  C      -7.618252     -3.282593      3.112713
  C      -7.834166     -3.930452      1.774180
  C      -6.784320     -4.006382      0.844471
  C      -6.930482     -4.677437     -0.365423
  C      -8.151894     -5.295916     -0.686476
  S      -8.234344     -6.131317     -2.247665
  C      -9.888935     -6.791528     -2.266869
  C     -10.925109     -6.053938     -2.853173
  C     -12.214800     -6.587341     -2.898569
  C     -12.469694     -7.852005     -2.362805
  C     -11.433591     -8.588444     -1.782238
  C     -10.141573     -8.062624     -1.735100
  C      -9.219742     -5.203547      0.216898
  C      -9.055217     -4.525277      1.424999
  C      -5.043982     -5.392110      7.443290
  C      -3.550784     -5.305965      7.111468
  C      -2.939335     -4.016572      7.692399
  C      -1.483544     -3.788684      7.383888
  C      -0.515535     -4.775375      7.625142
  C       0.833269     -4.559416      7.349847
  C       1.252261     -3.330600      6.819988
  S       2.924692     -2.974669      6.358129
  C       3.834211     -4.354335      7.026084
  C       4.273358     -4.316780      8.356067
  C       5.015905     -5.381093      8.869271
  C       5.326358     -6.476467      8.058095
  C       4.891610     -6.508958      6.731227
  C       4.144584     -5.449808      6.211652
  C       0.298936     -2.326472      6.589537
  C      -1.046187     -2.561360      6.865948
  H      -3.917414     -1.243734      3.257325
  H      -3.256321     -0.607517      1.738606
  H      -4.530643     -1.845145      1.694071
  H      -2.197187     -2.666723      1.157206
  H      -1.673768     -2.095798      4.113884
  H      -1.024629     -1.162972      2.746158
  H      -0.742959     -4.302297      4.682818
  H       1.125605     -5.910190      4.458275
  H       5.514296     -6.784688      1.003357
  H       7.690114     -5.625088      0.698775
  H       8.085007     -3.404802      1.763616
  H       6.296863     -2.368272      3.159336
  H       4.141781     -3.539027      3.503673
  H       2.558509     -3.763152      1.003016
  H       0.704981     -2.142690      1.249164
  H      -9.095344     -4.519799      5.161793
  H      -7.941697     -5.814912      5.549965
  H      -8.731898     -5.764268      3.952865
  H      -6.866218     -3.607863      5.084881
  H      -6.844317     -2.505173      3.020312
  H      -8.541102     -2.788355      3.455541
  H      -5.828375     -3.534595      1.081452
  H      -6.099327     -4.717740     -1.073326
  H     -10.715358     -5.067532     -3.268809
  H     -13.021444     -6.012997     -3.356781
  H     -13.477572     -8.267974     -2.403045
  H     -11.630091     -9.579414     -1.369783
  H      -9.324460     -8.631500     -1.289810
  H     -10.181570     -5.655622     -0.025315
  H      -9.902298     -4.458097      2.111672
  H      -5.475059     -6.331311      7.070333
  H      -5.593522     -4.557313      6.983532
  H      -5.196254     -5.346109      8.531036
  H      -3.052998     -6.152185      7.613873
  H      -3.081683     -4.081619      8.785297
  H      -3.519467     -3.144341      7.364401
  H      -0.814471     -5.739206      8.045294
  H       1.560675     -5.347750      7.543847
  H       4.032535     -3.454466      8.979278
  H       5.358741     -5.350943      9.904728
  H       5.913030     -7.303629      8.460917
  H       5.134876     -7.359338      6.091889
  H       3.801710     -5.477669      5.176832
  H       0.611642     -1.363135      6.181426
  H      -1.776232     -1.770676      6.675594
  N      -4.436918     -2.868801      5.017700
  N      -4.622642     -1.764851      5.533603
  H      -5.404535     -1.762366      6.219666
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.488395432916
  N      -3.006515     -3.944255      2.602785
  C      -2.602401     -4.958685      1.625086
  C      -2.584721     -6.326806      2.268622
  N      -3.759790     -6.463547      3.162283
  C      -5.002093     -6.734400      2.394862
  C      -6.213011     -6.305287      3.197594
  N      -5.958158     -5.012498      3.846239
  Mo     -4.106311     -4.462875      4.181968
  N      -3.300732     -5.497599      5.669757
  C      -2.667626     -6.775019      5.312981
  C      -3.501811     -7.454726      4.235978
  H      -2.602296     -7.435084      6.191067
  H      -1.631745     -6.611193      4.966631
  H      -4.469400     -7.749862      4.663477
  H      -3.008401     -8.352657      3.826238
  H      -7.071776     -6.241571      2.512377
  H      -6.469693     -7.061512      3.961803
  H      -4.955668     -6.136132      1.474990
  H      -5.059471     -7.798686      2.111026
  H      -1.591521     -4.732974      1.247849
  H      -3.278905     -4.921376      0.749205
  H      -1.681966     -6.414618      2.886681
  H      -2.573153     -7.136902      1.520530
  C      -3.636652     -1.525770      2.241919
  C      -2.551105     -2.599024      2.205715
  C      -1.331303     -2.182497      3.072853
  C      -0.173925     -3.132376      2.965491
  C      -0.040123     -4.210300      3.850909
  C       1.006349     -5.121584      3.720289
  C       1.940687     -4.977184      2.685718
  S       3.209533     -6.204056      2.522147
  C       4.691200     -5.255266      2.273435
  C       5.709434     -5.846650      1.511709
  C       6.931700     -5.190872      1.360924
  C       7.139011     -3.941245      1.949898
  C       6.117879     -3.352599      2.701931
  C       4.898358     -4.005235      2.875179
  C       1.819460     -3.903424      1.790345
  C       0.778402     -2.992711      1.941456
  C      -8.297619     -5.160239      4.755023
  C      -7.165284     -4.263113      4.255243
  C      -7.615738     -3.287465      3.126627
  C      -7.830214     -3.926939      1.783996
  C      -6.778948     -3.998433      0.855502
  C      -6.923414     -4.663468     -0.357836
  C      -8.144918     -5.278825     -0.684400
  S      -8.224715     -6.106347     -2.249784
  C      -9.879459     -6.765730     -2.275643
  C     -10.911364     -6.030909     -2.872717
  C     -12.200810     -6.564262     -2.924232
  C     -12.459775     -7.826017     -2.383578
  C     -11.427854     -8.559754     -1.792135
  C     -10.136007     -8.034089     -1.739094
  C      -9.214706     -5.188973      0.216983
  C      -9.051552     -4.517594      1.429029
  C      -5.040784     -5.410410      7.453870
  C      -3.548920     -5.317308      7.117760
  C      -2.943837     -4.023611      7.695389
  C      -1.490856     -3.786312      7.382755
  C      -0.514459     -4.764398      7.624409
  C       0.831780     -4.537693      7.345704
  C       1.239144     -3.306778      6.811691
  S       2.907756     -2.936457      6.349049
  C       3.827104     -4.315193      7.004870
  C       4.305491     -4.266219      8.320812
  C       5.058994     -5.328522      8.822361
  C       5.340349     -6.433392      8.013585
  C       4.865719     -6.477558      6.700668
  C       4.108393     -5.420268      6.192836
  C       0.276990     -2.311245      6.580160
  C      -1.065103     -2.556754      6.860459
  H      -3.917413     -1.255886      3.265835
  H      -3.260822     -0.620302      1.744894
  H      -4.535229     -1.858092      1.704683
  H      -2.202989     -2.679415      1.161199
  H      -1.671513     -2.109122      4.116741
  H      -1.026985     -1.175406      2.747296
  H      -0.739691     -4.315230      4.681805
  H       1.124176     -5.928966      4.445356
  H       5.539998     -6.814564      1.036556
  H       7.720726     -5.655806      0.767671
  H       8.092268     -3.426579      1.822777
  H       6.274049     -2.379590      3.171026
  H       4.112616     -3.548229      3.478371
  H       2.546345     -3.779620      0.986841
  H       0.697408     -2.155208      1.243719
  H      -9.098159     -4.531397      5.168306
  H      -7.947212     -5.829906      5.553220
  H      -8.735100     -5.772041      3.955254
  H      -6.867112     -3.623198      5.097710
  H      -6.840062     -2.511051      3.039930
  H      -8.538211     -2.793163      3.470378
  H      -5.822660     -3.529475      1.096935
  H      -6.090719     -4.701767     -1.064063
  H     -10.698485     -5.046792     -3.292156
  H     -13.004128     -5.992091     -3.390933
  H     -13.467534     -8.241827     -2.428343
  H     -11.627501     -9.548400     -1.375658
  H      -9.322059     -8.600901     -1.285188
  H     -10.176651     -5.638494     -0.029323
  H      -9.899824     -4.453152      2.114507
  H      -5.468177     -6.352052      7.082884
  H      -5.595940     -4.578765      6.995262
  H      -5.190147     -5.364406      8.542027
  H      -3.046060     -6.160729      7.619813
  H      -3.083695     -4.087649      8.788683
  H      -3.529928     -3.155305      7.367195
  H      -0.804403     -5.729378      8.048043
  H       1.566576     -5.318893      7.541131
  H       4.086732     -3.396711      8.942118
  H       5.432877     -5.289423      9.846718
  H       5.935486     -7.258991      8.407080
  H       5.086292     -7.335412      6.063100
  H       3.734754     -5.455867      5.169009
  H       0.580320     -1.346524      6.168206
  H      -1.802395     -1.773051      6.669232
  N      -4.437324     -2.881432      5.024353
  N      -4.622557     -1.778140      5.541704
  H      -5.405252     -1.776131      6.226915
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.488395901630
  N      -3.005400     -3.939327      2.604289
  C      -2.601119     -4.951820      1.624727
  C      -2.584450     -6.321328      2.265295
  N      -3.760210     -6.459685      3.157897
  C      -5.002504     -6.729028      2.389802
  C      -6.213389     -6.300966      3.194193
  N      -5.958502     -5.009138      3.844985
  Mo     -4.106605     -4.461049      4.181410
  N      -3.302743     -5.499747      5.667425
  C      -2.668886     -6.775955      5.308140
  C      -3.502657     -7.453251      4.229410
  H      -2.603551     -7.438061      6.184689
  H      -1.632918     -6.610948      4.962651
  H      -4.470402     -7.749189      4.655986
  H      -3.009189     -8.350289      3.817811
  H      -7.072711     -6.235895      2.509636
  H      -6.469641     -7.058712      3.957071
  H      -4.956190     -6.129291      1.470900
  H      -5.060196     -7.792799      2.104072
  H      -1.589883     -4.725798      1.248598
  H      -3.277004     -4.912183      0.748477
  H      -1.682163     -6.410565      2.883856
  H      -2.572475     -7.129868      1.515542
  C      -3.633958     -1.519624      2.246415
  C      -2.548892     -2.593406      2.210689
  C      -1.330176     -2.178709      3.080605
  C      -0.173092     -3.128775      2.973548
  C      -0.041577     -4.208263      3.857470
  C       1.004190     -5.120415      3.726668
  C       1.939003     -4.976306      2.692443
  S       3.203380     -6.207523      2.526328
  C       4.685881     -5.263168      2.266105
  C       5.696366     -5.856418      1.495700
  C       6.919223     -5.203711      1.336146
  C       7.134406     -3.955388      1.924933
  C       6.120887     -3.364919      2.685924
  C       4.901201     -4.014654      2.868239
  C       1.820528     -3.900524      1.799153
  C       0.780799     -2.988453      1.950990
  C      -8.297032     -5.158679      4.755187
  C      -7.165497     -4.260532      4.255396
  C      -7.616851     -3.284542      3.127437
  C      -7.830220     -3.923243      1.784366
  C      -6.778643     -3.991905      0.855953
  C      -6.921229     -4.657135     -0.357459
  C      -8.141041     -5.275727     -0.684077
  S      -8.217937     -6.105381     -2.248291
  C      -9.871338     -6.768133     -2.272777
  C     -10.904944     -6.037175     -2.871875
  C     -12.192903     -6.573951     -2.922810
  C     -12.448803     -7.835308     -2.379613
  C     -11.415323     -8.565005     -1.786066
  C     -10.124883     -8.035767     -1.733255
  C      -9.211206     -5.188532      0.217006
  C      -9.050061     -4.516734      1.429030
  C      -5.042660     -5.416031      7.452138
  C      -3.550847     -5.322063      7.115839
  C      -2.946014     -4.029014      7.695114
  C      -1.493199     -3.790410      7.382437
  C      -0.515858     -4.768052      7.622038
  C       0.830084     -4.539550      7.343376
  C       1.236164     -3.307300      6.811439
  S       2.904487     -2.934180      6.350201
  C       3.824541     -4.310400      7.010216
  C       4.295640     -4.261923      8.328765
  C       5.048616     -5.323381      8.833025
  C       5.336627     -6.426616      8.024389
  C       4.869272     -6.470165      6.708799
  C       4.112488     -5.413834      6.198246
  C       0.273221     -2.312033      6.582673
  C      -1.068548     -2.559444      6.862594
  H      -3.917267     -1.251585      3.270008
  H      -3.256643     -0.613322      1.752059
  H      -4.531202     -1.850838      1.706263
  H      -2.198946     -2.672171      1.166664
  H      -1.671984     -2.107157      4.124114
  H      -1.025057     -1.171168      2.757218
  H      -0.742519     -4.314228      4.687322
  H       1.120181     -5.929403      4.450175
  H       5.520280     -6.822960      1.020210
  H       7.702235     -5.669920      0.735976
  H       8.087907     -3.442969      1.790767
  H       6.283458     -2.392798      3.154666
  H       4.121073     -3.556335      3.477848
  H       2.547924     -3.776856      0.996093
  H       0.701520     -2.149867      1.254363
  H      -9.097846     -4.530583      5.169071
  H      -7.945929     -5.828540      5.552928
  H      -8.734343     -5.770408      3.955254
  H      -6.867060     -3.620856      5.097926
  H      -6.841796     -2.507444      3.041346
  H      -8.539824     -2.791412      3.471495
  H      -5.823414     -3.520912      1.097754
  H      -6.088237     -4.693490     -1.063418
  H     -10.694310     -5.053697     -3.293957
  H     -12.997438     -6.004906     -3.391211
  H     -13.455474     -8.253790     -2.423917
  H     -11.612634     -9.553264     -1.367583
  H      -9.309780     -8.599833     -1.277718
  H     -10.171806     -5.641107     -0.029266
  H      -9.898536     -4.454897      2.114489
  H      -5.470080     -6.356626      7.078549
  H      -5.597986     -4.583117      6.996077
  H      -5.191858     -5.373080      8.540436
  H      -3.047869     -6.166256      7.616486
  H      -3.085687     -4.094057      8.788366
  H      -3.532629     -3.160660      7.367811
  H      -0.804642     -5.734065      8.044052
  H       1.565771     -5.320198      7.537810
  H       4.071671     -3.393633      8.949877
  H       5.416921     -5.284924      9.859424
  H       5.931368     -7.251445      8.420091
  H       5.094836     -7.326971      6.071574
  H       3.743987     -5.448945      5.172328
  H       0.575645     -1.346124      6.172889
  H      -1.806601     -1.776094      6.672863
  N      -4.437033     -2.881451      5.027658
  N      -4.621452     -1.778970      5.547405
  H      -5.406564     -1.777243      6.229834
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.488397899687
  N      -3.006173     -3.940983      2.604163
  C      -2.601676     -4.955029      1.626273
  C      -2.584563     -6.323424      2.269189
  N      -3.760452     -6.460559      3.161755
  C      -5.002349     -6.731214      2.393504
  C      -6.213636     -6.302324      3.196343
  N      -5.959143     -5.009689      3.845647
  Mo     -4.107534     -4.460418      4.182178
  N      -3.303666     -5.496156      5.670128
  C      -2.669761     -6.773012      5.312984
  C      -3.503105     -7.452278      4.235101
  H      -2.604557     -7.433641      6.190664
  H      -1.633713     -6.608592      4.967403
  H      -4.470923     -7.747757      4.661824
  H      -3.009271     -8.349896      3.825203
  H      -7.072518     -6.238314      2.511118
  H      -6.470291     -7.059076      3.960062
  H      -4.955627     -6.132818      1.473752
  H      -5.059716     -7.795418      2.109357
  H      -1.590579     -4.729320      1.249594
  H      -3.277716     -4.917240      0.750053
  H      -1.682376     -6.411381      2.888083
  H      -2.572231     -7.133199      1.520773
  C      -3.636137     -1.522623      2.241714
  C      -2.550173     -2.595576      2.208320
  C      -1.332007     -2.179026      3.077898
  C      -0.174402     -3.128495      2.970737
  C      -0.041815     -4.207533      3.854942
  C       1.004237     -5.119223      3.723922
  C       1.938677     -4.974885      2.689418
  S       3.204657     -6.204525      2.524083
  C       4.686572     -5.258151      2.267515
  C       5.698637     -5.849022      1.497377
  C       6.920981     -5.194753      1.340405
  C       7.134165     -3.947214      1.931599
  C       6.119041     -3.359042      2.692197
  C       4.899769     -4.010316      2.871807
  C       1.818931     -3.899748      1.795536
  C       0.778691     -2.988239      1.947468
  C      -8.298117     -5.158867      4.755237
  C      -7.166487     -4.261029      4.255119
  C      -7.617547     -3.285900      3.126284
  C      -7.829959     -3.925833      1.783696
  C      -6.777939     -3.994798      0.855829
  C      -6.919885     -4.660604     -0.357338
  C      -8.139373     -5.279737     -0.684072
  S      -8.215623     -6.110090     -2.247991
  C      -9.870046     -6.770229     -2.273913
  C     -10.904614     -6.032492     -2.862871
  C     -12.193470     -6.567070     -2.914240
  C     -12.449271     -7.832984     -2.381641
  C     -11.414775     -8.569484     -1.798367
  C     -10.123423     -8.042434     -1.745224
  C      -9.209973     -5.192303      0.216519
  C      -9.049516     -4.519774      1.428202
  C      -5.043315     -5.407223      7.454753
  C      -3.551406     -5.315834      7.118232
  C      -2.944750     -4.022664      7.695270
  C      -1.491474     -3.786882      7.382550
  C      -0.515793     -4.765847      7.623466
  C       0.830639     -4.539792      7.345055
  C       1.238970     -3.308734      6.812115
  S       2.908050     -2.938765      6.351076
  C       3.825979     -4.317583      7.008520
  C       4.300425     -4.270219      8.325921
  C       5.052497     -5.333208      8.828270
  C       5.336286     -6.436994      8.018892
  C       4.865595     -6.479489      6.704457
  C       4.109772     -5.421573      6.195828
  C       0.277625     -2.312270      6.581560
  C      -1.064669     -2.557213      6.861289
  H      -3.920380     -1.253246      3.264744
  H      -3.259295     -0.616775      1.746163
  H      -4.532715     -1.855529      1.701493
  H      -2.199680     -2.675859      1.164601
  H      -1.673725     -2.107186      4.121417
  H      -1.027739     -1.171426      2.753907
  H      -0.741823     -4.313127      4.685405
  H       1.120981     -5.927810      4.447752
  H       5.524271     -6.815079      1.020261
  H       7.705258     -5.659206      0.740520
  H       8.087338     -3.433624      1.799569
  H       6.280068     -2.387574      3.162840
  H       4.118565     -3.553824      3.481392
  H       2.545926     -3.775881      0.992146
  H       0.698551     -2.150025      1.250487
  H      -9.099152     -4.530481      5.168255
  H      -7.947269     -5.827972      5.553712
  H      -8.735050     -5.771330      3.955676
  H      -6.868501     -3.620627      5.097246
  H      -6.842675     -2.508623      3.040032
  H      -8.540851     -2.792772      3.469485
  H      -5.823051     -3.523194      1.097740
  H      -6.086721     -4.696769     -1.063116
  H     -10.694073     -5.045475     -3.276636
  H     -12.998842     -5.992700     -3.374651
  H     -13.456680     -8.249652     -2.426322
  H     -11.611975     -9.561291     -1.388303
  H      -9.307493     -8.611605     -1.297613
  H     -10.170453     -5.644912     -0.030045
  H      -9.898379     -4.457440      2.113145
  H      -5.472044     -6.347814      7.082644
  H      -5.597593     -4.574247      6.997531
  H      -5.192323     -5.362477      8.543010
  H      -3.049678     -6.159954      7.620253
  H      -3.084781     -4.085371      8.788610
  H      -3.529900     -3.154029      7.366140
  H      -0.806227     -5.730991      8.046330
  H       1.564935     -5.321537      7.540343
  H       4.079729     -3.401573      8.947722
  H       5.423378     -5.295529      9.853772
  H       5.930371     -7.263036      8.413042
  H       5.087948     -7.336621      6.066543
  H       3.738879     -5.455779      5.170810
  H       0.581641     -1.347351      6.170599
  H      -1.801398     -1.772913      6.670356
  N      -4.438556     -2.879438      5.025489
  N      -4.623420     -1.776026      5.543001
  H      -5.406244     -1.774135      6.228063
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655488-SScW/orca E -7593.488398069082
  N      -3.003367     -3.943034      2.601839
  C      -2.599140     -4.957409      1.624149
  C      -2.582266     -6.325613      2.267439
  N      -3.758187     -6.462351      3.160013
  C      -5.000109     -6.733132      2.391862
  C      -6.211340     -6.304024      3.194519
  N      -5.956958     -5.011170      3.843249
  Mo     -4.105376     -4.461874      4.179698
  N      -3.302172     -5.497155      5.668295
  C      -2.667920     -6.774004      5.311589
  C      -3.500925     -7.453741      4.233732
  H      -2.602732     -7.434391      6.189453
  H      -1.631851     -6.609437      4.966145
  H      -4.468787     -7.749295      4.660299
  H      -3.006840     -8.351398      3.824221
  H      -7.070255     -6.240449      2.509447
  H      -6.467728     -7.060470      3.958625
  H      -4.953282     -6.135078      1.471886
  H      -5.057588     -7.797447      2.108152
  H      -1.588049     -4.731923      1.247336
  H      -3.275270     -4.919857      0.747978
  H      -1.680182     -6.413569      2.886470
  H      -2.570015     -7.135573      1.519219
  C      -3.633899     -1.525364      2.237028
  C      -2.547338     -2.597781      2.205573
  C      -1.330202     -2.180444      3.076177
  C      -0.172111     -3.129494      2.969721
  C      -0.039229     -4.208178      3.854345
  C       1.007449     -5.119216      3.724079
  C       1.942475     -4.974435      2.690177
  S       3.210081     -6.202594      2.526510
  C       4.691604     -5.254788      2.272904
  C       5.706029     -5.845131      1.505460
  C       6.928139     -5.189837      1.351007
  C       7.138788     -3.941764      1.941996
  C       6.121345     -3.354131      2.699894
  C       4.902233     -4.006418      2.876970
  C       1.822291     -3.899834      1.795711
  C       0.781254     -2.989064      1.946753
  C      -8.295173     -5.160858      4.754896
  C      -7.164328     -4.262825      4.253429
  C      -7.616906     -3.288117      3.124749
  C      -7.831850     -3.928327      1.782605
  C      -6.781507     -3.998183      0.852971
  C      -6.925880     -4.664461     -0.359712
  C      -8.146138     -5.283309     -0.684087
  S      -8.225321     -6.115054     -2.247347
  C      -9.881848     -6.770103     -2.273450
  C     -10.913754     -6.030306     -2.864487
  C     -12.204351     -6.560704     -2.915081
  C     -12.464534     -7.824692     -2.380022
  C     -11.432666     -8.563417     -1.794971
  C     -10.139616     -8.040407     -1.742314
  C      -9.215205     -5.194916      0.218326
  C      -9.052349     -4.521848      1.429431
  C      -5.042946     -5.408493      7.451687
  C      -3.550815     -5.316904      7.116223
  C      -2.944857     -4.023668      7.693729
  C      -1.491438     -3.787385      7.382113
  C      -0.515632     -4.766280      7.622660
  C       0.830863     -4.539744      7.344758
  C       1.239104     -3.308291      6.812724
  S       2.907999     -2.938081      6.351297
  C       3.826621     -4.316327      7.009030
  C       4.301555     -4.267896      8.326238
  C       5.054253     -5.330182      8.829096
  C       5.338242     -6.434432      8.020415
  C       4.867004     -6.478090      6.706234
  C       4.110513     -5.420866      6.197113
  C       0.277576     -2.311864      6.582528
  C      -1.064704     -2.557231      6.861889
  H      -3.920165     -1.256158      3.259570
  H      -3.256672     -0.619342      1.742092
  H      -4.529310     -1.858831      1.695225
  H      -2.195653     -2.678543      1.162297
  H      -1.672721     -2.108825      4.119417
  H      -1.026254     -1.172673      2.752427
  H      -0.739231     -4.313677      4.684811
  H       1.124604     -5.927288      4.448447
  H       5.533691     -6.811630      1.028499
  H       7.714237     -5.653907      0.753211
  H       8.091794     -3.427368      1.811903
  H       6.280416     -2.382298      3.170436
  H       4.119329     -3.550194      3.484526
  H       2.549677     -3.775585      0.992731
  H       0.700940     -2.151099      1.249487
  H      -9.096155     -4.532587      5.168192
  H      -7.943390     -5.829334      5.553489
  H      -8.732462     -5.773969      3.956033
  H      -6.865774     -3.622060      5.095085
  H      -6.841950     -2.511106      3.037034
  H      -8.539583     -2.794682      3.469196
  H      -5.826104     -3.526730      1.093024
  H      -6.094007     -4.701103     -1.066986
  H     -10.699861     -5.044859     -3.280285
  H     -13.007673     -5.984627     -3.376946
  H     -13.473313     -8.238077     -2.424236
  H     -11.633242     -9.553739     -1.382956
  H      -9.325885     -8.611118     -1.292877
  H     -10.176325     -5.647087     -0.026404
  H      -9.900011     -4.458696      2.115781
  H      -5.471333     -6.349013      7.079012
  H      -5.597065     -4.575402      6.994461
  H      -5.192599     -5.364196      8.539876
  H      -3.049401     -6.161027      7.618546
  H      -3.085645     -4.086326      8.786975
  H      -3.530002     -3.155251      7.364025
  H      -0.805905     -5.731901      8.044587
  H       1.565182     -5.321603      7.539452
  H       4.080730     -3.398939      8.947574
  H       5.425490     -5.291563      9.854433
  H       5.932841     -7.259941      8.414911
  H       5.089465     -7.335578      6.068830
  H       3.739404     -5.456115      5.172245
  H       0.581353     -1.346631      6.172126
  H      -1.801511     -1.772889      6.671409
  N      -4.436091     -2.880364      5.022033
  N      -4.620004     -1.776442      5.538707
  H      -5.402523     -1.773362      6.224111
