119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.410116398165
  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
  H      -4.511168     -1.898619      4.944084
  H      -3.051593     -2.366313      5.590086
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.440116365692
  N      -3.309263     -3.374411      1.857439
  C      -2.927938     -4.249719      0.755532
  C      -2.741757     -5.695689      1.223332
  N      -3.732075     -6.020664      2.260489
  C      -5.086624     -6.171027      1.691072
  C      -6.112684     -5.871087      2.774371
  N      -5.710446     -4.664635      3.491838
  Mo     -3.776685     -4.313886      3.582006
  N      -3.044864     -5.657215      4.907772
  C      -2.440523     -6.778440      4.200942
  C      -3.347653     -7.212450      3.044706
  H      -2.282475     -7.651016      4.857949
  H      -1.446627     -6.522959      3.791625
  H      -4.259168     -7.644528      3.476427
  H      -2.863852     -7.973817      2.407533
  H      -7.094879     -5.759107      2.292672
  H      -6.194250     -6.732026      3.469238
  H      -5.206493     -5.423460      0.899079
  H      -5.225714     -7.175636      1.255411
  H      -1.971121     -3.931222      0.299806
  H      -3.679245     -4.210123     -0.064549
  H      -1.745264     -5.789889      1.674240
  H      -2.804881     -6.395877      0.370043
  C      -4.187504     -1.051700      1.687486
  C      -2.974315     -1.985643      1.584363
  C      -1.846971     -1.463777      2.525762
  C      -0.690906     -2.414669      2.576458
  C      -0.784219     -3.601833      3.315330
  C       0.297351     -4.476656      3.381065
  C       1.460648     -4.210251      2.657123
  S       2.763747     -5.421304      2.703812
  C       4.249650     -4.456323      2.838052
  C       5.424053     -5.007648      2.315927
  C       6.629611     -4.324351      2.449085
  C       6.669949     -3.088427      3.092650
  C       5.497716     -2.545396      3.617088
  C       4.290021     -3.226692      3.501978
  C       1.544532     -3.060235      1.866923
  C       0.481122     -2.164975      1.854168
  C      -7.879958     -4.750566      4.748612
  C      -6.794880     -3.897490      4.069134
  C      -7.439326     -2.863902      3.074304
  C      -8.013080     -3.441408      1.815835
  C      -7.219518     -3.544739      0.665299
  C      -7.716338     -4.111212     -0.504131
  C      -9.033875     -4.571068     -0.545701
  S      -9.668424     -5.245214     -2.070542
  C     -10.410515     -6.776494     -1.546611
  C     -11.504022     -7.254100     -2.276329
  C     -12.091864     -8.467868     -1.931018
  C     -11.600177     -9.207005     -0.856367
  C     -10.505063     -8.731553     -0.135817
  C      -9.901741     -7.525443     -0.480513
  C      -9.854816     -4.435935      0.577425
  C      -9.342440     -3.880885      1.744129
  C      -4.697317     -5.749820      6.736006
  C      -3.213306     -5.841499      6.338070
  C      -2.404601     -4.853033      7.226523
  C      -0.918354     -4.847578      6.986861
  C      -0.161524     -6.017312      7.136303
  C       1.217105     -6.017379      6.965868
  C       1.883569     -4.821299      6.684514
  S       3.646745     -4.747077      6.452847
  C       4.301214     -5.868299      7.668869
  C       3.772900     -5.969478      8.960927
  C       4.365657     -6.830575      9.876802
  C       5.489126     -7.576806      9.529274
  C       6.025159     -7.459763      8.247804
  C       5.432795     -6.610823      7.315853
  C       1.146516     -3.648729      6.513565
  C      -0.239068     -3.672205      6.653295
  H      -4.685859     -1.205475      2.650713
  H      -3.878662     -0.001850      1.605352
  H      -4.904109     -1.264207      0.885104
  H      -2.581711     -1.902258      0.554237
  H      -2.284283     -1.353946      3.525904
  H      -1.515365     -0.479597      2.167519
  H      -1.725226     -3.820905      3.860148
  H       0.268912     -5.362674      4.015043
  H       5.384722     -5.971972      1.810139
  H       7.541207     -4.758797      2.040162
  H       7.612806     -2.552023      3.189460
  H       5.522450     -1.586954      4.134691
  H       3.381107     -2.810575      3.934319
  H       2.439912     -2.862112      1.280656
  H       0.558624     -1.254845      1.258223
  H      -8.542128     -4.103521      5.335286
  H      -7.418700     -5.478853      5.425991
  H      -8.490279     -5.294699      4.018806
  H      -6.348895     -3.267890      4.855547
  H      -6.648243     -2.155092      2.803072
  H      -8.220502     -2.325911      3.629182
  H      -6.187551     -3.196205      0.707393
  H      -7.090238     -4.202399     -1.391281
  H     -11.888856     -6.668287     -3.110396
  H     -12.945040     -8.832863     -2.501664
  H     -12.067188    -10.151876     -0.582239
  H     -10.108111     -9.307562      0.699663
  H      -9.039861     -7.163386      0.077646
  H     -10.889801     -4.771635      0.535122
  H      -9.991781     -3.779682      2.613871
  H      -5.249517     -6.592950      6.301146
  H      -5.121966     -4.822264      6.336108
  H      -4.823374     -5.773880      7.826246
  H      -2.863968     -6.853673      6.611091
  H      -2.587071     -5.150657      8.271035
  H      -2.804921     -3.840880      7.090491
  H      -0.660703     -6.953488      7.389001
  H       1.780289     -6.941532      7.067424
  H       2.903686     -5.380291      9.243110
  H       3.953043     -6.910166     10.870448
  H       5.946511     -8.245226     10.256886
  H       6.905133     -8.037282      7.966815
  H       5.839670     -6.517020      6.309004
  H       1.664407     -2.720254      6.271672
  H      -0.796280     -2.744299      6.524864
  N      -3.824862     -2.630696      4.864125
  H      -4.564823     -1.928970      4.901160
  H      -3.111999     -2.378172      5.548356
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.448048209032
  N      -3.328250     -3.386538      1.847031
  C      -2.956878     -4.273021      0.737733
  C      -2.773657     -5.717223      1.206950
  N      -3.770477     -6.045414      2.254366
  C      -5.140203     -6.192250      1.691486
  C      -6.156488     -5.885291      2.780798
  N      -5.750413     -4.667918      3.493893
  Mo     -3.815576     -4.306234      3.585467
  N      -3.053378     -5.654664      4.899030
  C      -2.453921     -6.791739      4.191254
  C      -3.373807     -7.239973      3.052130
  H      -2.286931     -7.653068      4.861270
  H      -1.461341     -6.542390      3.769451
  H      -4.285385     -7.669982      3.490657
  H      -2.898072     -8.003552      2.409941
  H      -7.143227     -5.773220      2.305284
  H      -6.237644     -6.742854      3.480795
  H      -5.258081     -5.449469      0.890971
  H      -5.282255     -7.199656      1.261629
  H      -2.000216     -3.958911      0.280358
  H      -3.710232     -4.227660     -0.080106
  H      -1.777563     -5.816929      1.662088
  H      -2.839893     -6.423733      0.358452
  C      -4.192161     -1.053074      1.667492
  C      -2.983963     -1.989938      1.564722
  C      -1.845738     -1.458540      2.485229
  C      -0.673185     -2.390728      2.551315
  C      -0.741786     -3.564775      3.317507
  C       0.342947     -4.439754      3.397267
  C       1.504208     -4.180656      2.657273
  S       2.813643     -5.380444      2.721311
  C       4.290166     -4.402191      2.852052
  C       5.480560     -4.966877      2.368111
  C       6.687973     -4.278813      2.512198
  C       6.716047     -3.020720      3.121777
  C       5.527375     -2.460662      3.602672
  C       4.318862     -3.148018      3.481514
  C       1.574438     -3.035717      1.847982
  C       0.500664     -2.145954      1.821203
  C      -7.907718     -4.732467      4.764431
  C      -6.826403     -3.880194      4.083765
  C      -7.447413     -2.844173      3.085225
  C      -8.019254     -3.423254      1.822626
  C      -7.213900     -3.557915      0.679502
  C      -7.705015     -4.145934     -0.488164
  C      -9.032523     -4.590915     -0.540828
  S      -9.651068     -5.274810     -2.064446
  C     -10.419219     -6.795585     -1.548409
  C     -11.502355     -7.264952     -2.308043
  C     -12.110159     -8.479555     -1.980986
  C     -11.654266     -9.227419     -0.891264
  C     -10.572669     -8.758580     -0.137188
  C      -9.947414     -7.553940     -0.465025
  C      -9.864992     -4.423874      0.576840
  C      -9.356110     -3.853363      1.742709
  C      -4.681673     -5.715167      6.765964
  C      -3.205798     -5.816430      6.344079
  C      -2.379173     -4.828181      7.207218
  C      -0.890477     -4.837582      6.967848
  C      -0.143806     -6.018908      7.125891
  C       1.240170     -6.035605      6.966779
  C       1.926613     -4.844724      6.682521
  S       3.688713     -4.787467      6.458549
  C       4.323000     -5.915866      7.675712
  C       3.776571     -6.035551      8.963957
  C       4.362798     -6.904999      9.885220
  C       5.503294     -7.641734      9.544267
  C       6.056067     -7.506781      8.267127
  C       5.466166     -6.653616      7.330518
  C       1.199001     -3.661223      6.503255
  C      -0.193203     -3.669813      6.631973
  H      -4.675543     -1.182147      2.646238
  H      -3.881541     -0.001547      1.562731
  H      -4.928441     -1.275078      0.880478
  H      -2.601553     -1.928331      0.528571
  H      -2.284843     -1.334620      3.488153
  H      -1.523880     -0.474507      2.109371
  H      -1.671858     -3.779502      3.876544
  H       0.316355     -5.310576      4.055860
  H       5.454294     -5.945880      1.882811
  H       7.610521     -4.726147      2.133930
  H       7.659581     -2.479924      3.223806
  H       5.540851     -1.484279      4.093571
  H       3.399232     -2.717527      3.882897
  H       2.469671     -2.838541      1.255184
  H       0.568169     -1.242892      1.206867
  H      -8.569929     -4.082748      5.355247
  H      -7.447171     -5.465216      5.443047
  H      -8.526616     -5.278039      4.036233
  H      -6.367793     -3.257981      4.869265
  H      -6.644971     -2.141971      2.818170
  H      -8.225375     -2.288520      3.634134
  H      -6.173907     -3.222523      0.726469
  H      -7.064505     -4.265663     -1.365499
  H     -11.866057     -6.672407     -3.151277
  H     -12.954112     -8.836217     -2.576514
  H     -12.138700    -10.170950     -0.630271
  H     -10.203266     -9.340099      0.711410
  H      -9.096271     -7.199448      0.119084
  H     -10.907202     -4.746249      0.529948
  H     -10.014512     -3.729034      2.607172
  H      -5.256440     -6.553059      6.341127
  H      -5.106883     -4.777551      6.380512
  H      -4.788616     -5.738161      7.862088
  H      -2.855224     -6.830194      6.612397
  H      -2.562912     -5.108819      8.259451
  H      -2.777348     -3.812391      7.063221
  H      -0.657221     -6.951212      7.380306
  H       1.793809     -6.969290      7.079945
  H       2.894976     -5.453252      9.239253
  H       3.928972     -6.999031     10.887481
  H       5.957992     -8.317041     10.272715
  H       6.945712     -8.077816      7.990314
  H       5.885097     -6.553813      6.325565
  H       1.727896     -2.735332      6.261863
  H      -0.744036     -2.735056      6.492915
  N      -3.884595     -2.654579      4.874349
  H      -4.624919     -1.955324      4.908298
  H      -3.179647     -2.405460      5.566376
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.456032641758
  N      -3.341436     -3.409457      1.833411
  C      -2.985639     -4.298907      0.714678
  C      -2.805088     -5.743291      1.178923
  N      -3.799757     -6.077084      2.235124
  C      -5.179632     -6.223246      1.684487
  C      -6.188515     -5.911938      2.779529
  N      -5.782397     -4.686939      3.487891
  Mo     -3.846816     -4.312596      3.581308
  N      -3.043975     -5.669688      4.870637
  C      -2.450163     -6.812332      4.157977
  C      -3.385677     -7.270423      3.036385
  H      -2.270601     -7.664760      4.836019
  H      -1.462335     -6.561808      3.724208
  H      -4.293349     -7.701605      3.482106
  H      -2.917976     -8.031255      2.385383
  H      -7.179289     -5.802227      2.311194
  H      -6.265598     -6.765724      3.483827
  H      -5.296743     -5.486156      0.878816
  H      -5.323182     -7.232669      1.259953
  H      -2.030536     -3.986891      0.253712
  H      -3.744402     -4.243335     -0.096345
  H      -1.809288     -5.849220      1.634027
  H      -2.877341     -6.452041      0.333083
  C      -4.190996     -1.069327      1.667281
  C      -2.989159     -2.007845      1.548465
  C      -1.836268     -1.473446      2.445559
  C      -0.652151     -2.389346      2.500707
  C      -0.692827     -3.552898      3.281948
  C       0.388193     -4.433351      3.345219
  C       1.535251     -4.179870      2.578420
  S       2.842098     -5.380248      2.619762
  C       4.316647     -4.415151      2.827704
  C       5.511028     -4.952234      2.318851
  C       6.722064     -4.284616      2.524616
  C       6.752498     -3.071414      3.220341
  C       5.560381     -2.537725      3.725286
  C       4.348546     -3.206643      3.543713
  C       1.586871     -3.034574      1.764799
  C       0.510107     -2.147315      1.748591
  C      -7.929413     -4.750771      4.768245
  C      -6.854810     -3.891834      4.092091
  C      -7.465856     -2.844574      3.105595
  C      -8.044836     -3.407335      1.838302
  C      -7.244370     -3.542868      0.691792
  C      -7.741280     -4.130333     -0.475154
  C      -9.072221     -4.569138     -0.527674
  S      -9.691156     -5.241282     -2.052222
  C     -10.464659     -6.762444     -1.552344
  C     -11.542151     -7.221652     -2.328366
  C     -12.154201     -8.440875     -2.023891
  C     -11.711937     -9.203619     -0.938017
  C     -10.638557     -8.743352     -0.165023
  C     -10.007710     -7.535420     -0.471436
  C      -9.900271     -4.398127      0.594847
  C      -9.384457     -3.832498      1.760358
  C      -4.650214     -5.741211      6.759670
  C      -3.179527     -5.828228      6.324022
  C      -2.352338     -4.842913      7.185111
  C      -0.861972     -4.835371      6.958599
  C      -0.105610     -6.014743      7.097454
  C       1.281181     -6.015221      6.960083
  C       1.963973     -4.810078      6.719518
  S       3.725697     -4.727326      6.520866
  C       4.358657     -5.855107      7.736432
  C       3.810127     -5.988729      9.023589
  C       4.402510     -6.855667      9.944747
  C       5.554941     -7.577597      9.604814
  C       6.109769     -7.429456      8.329579
  C       5.511973     -6.580477      7.393120
  C       1.225513     -3.629047      6.559088
  C      -0.169479     -3.654227      6.662738
  H      -4.651953     -1.183400      2.659684
  H      -3.880840     -0.018441      1.547945
  H      -4.948302     -1.293031      0.901085
  H      -2.623718     -1.958926      0.505484
  H      -2.262213     -1.344523      3.455258
  H      -1.528755     -0.488499      2.059244
  H      -1.601967     -3.761046      3.868560
  H       0.368150     -5.295220      4.015312
  H       5.486448     -5.893403      1.763376
  H       7.645498     -4.711683      2.125349
  H       7.698252     -2.545784      3.369845
  H       5.574380     -1.598107      4.283530
  H       3.428365     -2.798899      3.966579
  H       2.470875     -2.838713      1.154706
  H       0.563110     -1.249222      1.124928
  H      -8.591614     -4.108264      5.368560
  H      -7.466463     -5.489776      5.438810
  H      -8.553629     -5.291209      4.039847
  H      -6.385488     -3.284143      4.881355
  H      -6.660194     -2.142571      2.845981
  H      -8.238234     -2.284112      3.659464
  H      -6.202115     -3.213588      0.735121
  H      -7.100881     -4.255795     -1.351988
  H     -11.900110     -6.618089     -3.166389
  H     -12.992500     -8.788101     -2.633041
  H     -12.200448    -10.149523     -0.693836
  H     -10.280010     -9.334895      0.681403
  H      -9.163344     -7.188607      0.127421
  H     -10.944779     -4.714041      0.551236
  H     -10.038665     -3.707155      2.628147
  H      -5.230041     -6.573595      6.330828
  H      -5.084221     -4.797297      6.397524
  H      -4.745447     -5.779062      7.857064
  H      -2.819836     -6.843383      6.575888
  H      -2.537839     -5.128046      8.236512
  H      -2.759963     -3.829048      7.052013
  H      -0.614585     -6.957899      7.319290
  H       1.840906     -6.947468      7.056724
  H       2.920895     -5.417403      9.298199
  H       3.965132     -6.958886     10.945784
  H       6.015695     -8.250978     10.331287
  H       7.006710     -7.989049      8.052475
  H       5.932641     -6.476329      6.389507
  H       1.746838     -2.691332      6.349240
  H      -0.729146     -2.722489      6.536664
  N      -3.923094     -2.689453      4.875701
  H      -4.663316     -1.989608      4.912024
  H      -3.218859     -2.443855      5.570153
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.459097799893
  N      -3.341945     -3.420404      1.858698
  C      -2.984226     -4.327480      0.756647
  C      -2.811506     -5.761774      1.244823
  N      -3.817842     -6.082237      2.292836
  C      -5.191685     -6.237791      1.735754
  C      -6.212381     -5.908224      2.812968
  N      -5.822168     -4.668043      3.499034
  Mo     -3.891188     -4.276699      3.616287
  N      -3.060583     -5.610663      4.914478
  C      -2.470129     -6.767995      4.228171
  C      -3.404470     -7.254344      3.121565
  H      -2.287234     -7.598861      4.931267
  H      -1.482999     -6.525081      3.789032
  H      -4.314306     -7.676902      3.570237
  H      -2.935199     -8.025634      2.484390
  H      -7.198818     -5.811025      2.332783
  H      -6.294300     -6.746874      3.533842
  H      -5.296116     -5.519524      0.912345
  H      -5.329557     -7.256122      1.331026
  H      -2.024705     -4.023337      0.300013
  H      -3.737550     -4.278827     -0.058868
  H      -1.823790     -5.862898      1.717520
  H      -2.874071     -6.486257      0.411945
  C      -4.195209     -1.088354      1.656106
  C      -2.989991     -2.021246      1.553156
  C      -1.839801     -1.464187      2.435978
  C      -0.644236     -2.361099      2.505945
  C      -0.666651     -3.498662      3.321505
  C       0.416720     -4.371750      3.402038
  C       1.556941     -4.132551      2.621541
  S       2.879032     -5.311961      2.696249
  C       4.332374     -4.309363      2.854929
  C       5.550061     -4.874453      2.442784
  C       6.744760     -4.175023      2.629950
  C       6.736279     -2.900013      3.203352
  C       5.520152     -2.335635      3.605058
  C       4.324561     -3.036151      3.446613
  C       1.595021     -3.008221      1.779474
  C       0.512333     -2.130786      1.741544
  C      -7.985726     -4.711380      4.748307
  C      -6.902486     -3.861170      4.079300
  C      -7.487675     -2.827369      3.069042
  C      -8.043899     -3.407799      1.800719
  C      -7.221120     -3.576334      0.676301
  C      -7.696184     -4.192443     -0.483690
  C      -9.027932     -4.624425     -0.555260
  S      -9.615210     -5.324488     -2.076870
  C     -10.413466     -6.826931     -1.566431
  C     -11.467620     -7.295034     -2.367727
  C     -12.095556     -8.504441     -2.061737
  C     -11.695335     -9.248023     -0.947832
  C     -10.647588     -8.777377     -0.147899
  C      -9.999832     -7.580239     -0.455929
  C      -9.877226     -4.420148      0.544985
  C      -9.382638     -3.829703      1.705595
  C      -4.648543     -5.614016      6.821165
  C      -3.185139     -5.732243      6.373783
  C      -2.323282     -4.748084      7.195475
  C      -0.836812     -4.800178      6.958410
  C      -0.124632     -6.004267      7.115776
  C       1.258544     -6.061145      6.967810
  C       1.984733     -4.889794      6.692084
  S       3.742068     -4.880818      6.455935
  C       4.355932     -6.031634      7.657278
  C       3.828296     -6.153322      8.953247
  C       4.410473     -7.038727      9.860655
  C       5.533978     -7.792852      9.499601
  C       6.068589     -7.658471      8.215419
  C       5.479028     -6.791762      7.291676
  C       1.290058     -3.685208      6.516549
  C      -0.102771     -3.653667      6.633469
  H      -4.645683     -1.175483      2.655750
  H      -3.893511     -0.039077      1.508046
  H      -4.959369     -1.334253      0.905000
  H      -2.626829     -1.996833      0.508703
  H      -2.262971     -1.318111      3.444244
  H      -1.546954     -0.482903      2.030519
  H      -1.562658     -3.691289      3.924721
  H       0.400910     -5.209868      4.099334
  H       5.557684     -5.863046      1.978029
  H       7.686253     -4.626094      2.308660
  H       7.669414     -2.349432      3.335895
  H       5.502480     -1.345779      4.066610
  H       3.384157     -2.601497      3.791088
  H       2.477200     -2.819811      1.165044
  H       0.556303     -1.249809      1.094252
  H      -8.660536     -4.063983      5.328535
  H      -7.533416     -5.439395      5.436909
  H      -8.597919     -5.263185      4.019424
  H      -6.438779     -3.250137      4.868444
  H      -6.675296     -2.130888      2.816201
  H      -8.267381     -2.252064      3.596704
  H      -6.178333     -3.253619      0.732515
  H      -7.036278     -4.346868     -1.340400
  H     -11.797037     -6.705708     -3.226419
  H     -12.914879     -8.857853     -2.691571
  H     -12.196985    -10.185710     -0.702020
  H     -10.322276     -9.352898      0.721760
  H      -9.175424     -7.225696      0.164950
  H     -10.922260     -4.730115      0.487490
  H     -10.052723     -3.680010      2.556380
  H      -5.250138     -6.436561      6.406475
  H      -5.068249     -4.663748      6.459109
  H      -4.733848     -5.639615      7.919386
  H      -2.838858     -6.749077      6.637494
  H      -2.509214     -4.990681      8.257317
  H      -2.700016     -3.726286      7.038091
  H      -0.667208     -6.921823      7.360096
  H       1.783246     -7.011501      7.082242
  H       2.962425     -5.557051      9.245076
  H       3.990434     -7.130603     10.863391
  H       5.987285     -8.480746     10.215705
  H       6.942110     -8.244057      7.920414
  H       5.882711     -6.701646      6.280224
  H       1.843180     -2.773045      6.280096
  H      -0.628817     -2.705810      6.489775
  N      -3.993721     -2.653258      4.882691
  H      -4.731488     -1.949451      4.892730
  H      -3.302159     -2.398749      5.586659
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.461830496638
  N      -3.347778     -3.422353      1.901963
  C      -3.004556     -4.316349      0.793230
  C      -2.835985     -5.751582      1.268465
  N      -3.839160     -6.082241      2.307222
  C      -5.208269     -6.233916      1.755891
  C      -6.232446     -5.907291      2.829420
  N      -5.852174     -4.670851      3.513487
  Mo     -3.926087     -4.274282      3.645399
  N      -3.054669     -5.606617      4.913366
  C      -2.469719     -6.754119      4.222120
  C      -3.414825     -7.245272      3.129853
  H      -2.274049     -7.580675      4.926440
  H      -1.489058     -6.503671      3.773565
  H      -4.318609     -7.672483      3.584831
  H      -2.948274     -8.012249      2.485418
  H      -7.217626     -5.811892      2.346534
  H      -6.314223     -6.746130      3.549464
  H      -5.308264     -5.516852      0.931752
  H      -5.347780     -7.252098      1.350637
  H      -2.045905     -4.010319      0.335836
  H      -3.763165     -4.254390     -0.015927
  H      -1.850648     -5.858136      1.743331
  H      -2.897867     -6.470306      0.430628
  C      -4.208063     -1.095587      1.735571
  C      -3.001085     -2.021933      1.607434
  C      -1.837871     -1.470426      2.472029
  C      -0.640988     -2.364327      2.497100
  C      -0.640545     -3.500659      3.310878
  C       0.433145     -4.386090      3.338614
  C       1.542206     -4.154561      2.514835
  S       2.850574     -5.351656      2.516341
  C       4.313450     -4.381173      2.758158
  C       5.521407     -4.915155      2.286202
  C       6.722916     -4.251442      2.533057
  C       6.731804     -3.040003      3.227111
  C       5.525462     -2.505156      3.687268
  C       4.323079     -3.173149      3.468658
  C       1.560285     -3.023179      1.685323
  C       0.487196     -2.136832      1.692423
  C      -8.025288     -4.722988      4.744139
  C      -6.934390     -3.869404      4.094220
  C      -7.503129     -2.829336      3.085975
  C      -8.040493     -3.405944      1.809929
  C      -7.199932     -3.581536      0.702494
  C      -7.656357     -4.201305     -0.460139
  C      -8.986570     -4.628852     -0.553442
  S      -9.550379     -5.325535     -2.084361
  C     -10.368767     -6.820909     -1.590656
  C     -11.402627     -7.284080     -2.417966
  C     -12.041698     -8.489494     -2.129863
  C     -11.674490     -9.233626     -1.007189
  C     -10.649079     -8.766549     -0.180324
  C      -9.989636     -7.573777     -0.470641
  C      -9.852105     -4.419139      0.530635
  C      -9.376101     -3.827159      1.695596
  C      -4.632864     -5.631681      6.821536
  C      -3.169811     -5.729419      6.372404
  C      -2.314002     -4.738888      7.190136
  C      -0.828444     -4.777901      6.956991
  C      -0.106744     -5.976904      7.095654
  C       1.276138     -6.016617      6.958620
  C       1.991472     -4.834297      6.711550
  S       3.748583     -4.803852      6.482061
  C       4.366381     -5.956326      7.678140
  C       3.830388     -6.094060      8.966550
  C       4.416037     -6.975123      9.872114
  C       5.551636     -7.709363      9.517424
  C       6.094128     -7.560591      8.240094
  C       5.500551     -6.699008      7.317367
  C       1.286936     -3.634597      6.558549
  C      -0.104286     -3.618856      6.663666
  H      -4.634322     -1.181863      2.744666
  H      -3.916690     -0.045511      1.580933
  H      -4.987650     -1.345586      1.003658
  H      -2.655407     -1.992737      0.557468
  H      -2.232676     -1.334789      3.491685
  H      -1.563041     -0.482830      2.071425
  H      -1.508391     -3.684153      3.951418
  H       0.429455     -5.229176      4.027471
  H       5.516577     -5.851701      1.726045
  H       7.656333     -4.679134      2.163658
  H       7.670563     -2.515399      3.407141
  H       5.520640     -1.565237      4.241532
  H       3.390246     -2.764336      3.857522
  H       2.420488     -2.839153      1.040546
  H       0.514850     -1.254371      1.048305
  H      -8.708169     -4.082323      5.320413
  H      -7.580689     -5.453950      5.432958
  H      -8.628771     -5.269597      4.006400
  H      -6.471776     -3.272048      4.893951
  H      -6.687311     -2.132255      2.848905
  H      -8.288427     -2.252818      3.602301
  H      -6.158248     -3.263051      0.774169
  H      -6.981425     -4.362376     -1.302315
  H     -11.709127     -6.693445     -3.282726
  H     -12.844711     -8.838811     -2.780658
  H     -12.185110    -10.168554     -0.774862
  H     -10.350130     -9.341734      0.697536
  H      -9.182419     -7.222024      0.171944
  H     -10.896105     -4.725775      0.456624
  H     -10.058358     -3.673552      2.534333
  H      -5.225898     -6.452012      6.394947
  H      -5.062365     -4.680138      6.476874
  H      -4.717571     -5.674012      7.918337
  H      -2.811721     -6.743829      6.628873
  H      -2.498672     -4.976517      8.252764
  H      -2.696961     -3.719870      7.035952
  H      -0.641167     -6.903236      7.317108
  H       1.809969     -6.962691      7.060269
  H       2.954334     -5.512461      9.253864
  H       3.989434     -7.078617     10.867295
  H       6.008135     -8.394083     10.232672
  H       6.976932     -8.131922      7.948964
  H       5.909599     -6.600476      6.310137
  H       1.830548     -2.712155      6.348048
  H      -0.638467     -2.674931      6.535851
  N      -4.027325     -2.674410      4.921709
  H      -4.758239     -1.962818      4.932320
  H      -3.336466     -2.430080      5.630366
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.463913760705
  N      -3.335101     -3.434353      1.946104
  C      -2.996275     -4.327584      0.838491
  C      -2.832818     -5.761333      1.316795
  N      -3.843863     -6.092166      2.344193
  C      -5.204909     -6.254404      1.783866
  C      -6.243541     -5.922177      2.842089
  N      -5.881416     -4.676243      3.515520
  Mo     -3.960494     -4.269492      3.675369
  N      -3.058336     -5.579505      4.941976
  C      -2.472356     -6.731747      4.264504
  C      -3.417606     -7.240424      3.180547
  H      -2.271718     -7.547957      4.979884
  H      -1.493103     -6.483201      3.810840
  H      -4.319142     -7.665989      3.641799
  H      -2.948125     -8.014916      2.546057
  H      -7.224024     -5.841784      2.346458
  H      -6.326190     -6.755104      3.569565
  H      -5.300213     -5.548194      0.950097
  H      -5.339526     -7.277780      1.388032
  H      -2.036579     -4.024646      0.380544
  H      -3.755858     -4.263346      0.029507
  H      -1.851735     -5.864916      1.800513
  H      -2.884130     -6.481533      0.478732
  C      -4.207010     -1.108134      1.776439
  C      -2.997647     -2.032321      1.648898
  C      -1.831966     -1.475657      2.506212
  C      -0.630303     -2.364570      2.510711
  C      -0.612730     -3.492593      3.335783
  C       0.459507     -4.381113      3.340490
  C       1.548748     -4.157161      2.489846
  S       2.859021     -5.353891      2.464499
  C       4.322040     -4.387734      2.727132
  C       5.535651     -4.928966      2.278883
  C       6.734759     -4.266575      2.538616
  C       6.736519     -3.050304      3.224196
  C       5.524874     -2.507985      3.659754
  C       4.323820     -3.173383      3.426074
  C       1.549267     -3.031396      1.653086
  C       0.477449     -2.143834      1.676772
  C      -8.068843     -4.747245      4.721358
  C      -6.975477     -3.883578      4.088599
  C      -7.545519     -2.836464      3.086214
  C      -8.073579     -3.403666      1.801900
  C      -7.230478     -3.555951      0.692970
  C      -7.678749     -4.168787     -0.476217
  C      -9.002502     -4.614009     -0.573869
  S      -9.557498     -5.303123     -2.111828
  C     -10.361424     -6.810106     -1.630425
  C     -11.377904     -7.286996     -2.471188
  C     -12.002567     -8.501916     -2.192837
  C     -11.638154     -9.242356     -1.066812
  C     -10.631340     -8.760952     -0.226131
  C      -9.986365     -7.558000     -0.506293
  C      -9.870807     -4.427505      0.511653
  C      -9.403375     -3.840728      1.682533
  C      -4.627274     -5.578590      6.862804
  C      -3.167932     -5.684855      6.403470
  C      -2.297434     -4.690187      7.199367
  C      -0.813590     -4.755766      6.959228
  C      -0.109147     -5.964462      7.097822
  C       1.271671     -6.025146      6.948851
  C       2.001873     -4.855967      6.685047
  S       3.755412     -4.855601      6.424254
  C       4.377898     -5.987122      7.638372
  C       3.861292     -6.083529      8.938044
  C       4.450071     -6.947794      9.857758
  C       5.570036     -7.705935      9.504699
  C       6.093007     -7.599026      8.215138
  C       5.495940     -6.754350      7.279515
  C       1.314874     -3.646149      6.537094
  C      -0.074097     -3.608200      6.658029
  H      -4.622030     -1.180583      2.790880
  H      -3.921733     -0.059207      1.603882
  H      -4.992434     -1.371666      1.056026
  H      -2.656246     -2.004858      0.597301
  H      -2.213783     -1.345386      3.531166
  H      -1.571273     -0.483177      2.107973
  H      -1.463468     -3.664441      4.001138
  H       0.466581     -5.222609      4.031878
  H       5.537080     -5.869019      1.724537
  H       7.672391     -4.700069      2.187149
  H       7.673906     -2.527378      3.415850
  H       5.513833     -1.562815      4.204910
  H       3.385766     -2.756534      3.792316
  H       2.396377     -2.852560      0.989697
  H       0.491582     -1.266963      1.024859
  H      -8.765238     -4.114216      5.289490
  H      -7.627755     -5.475747      5.415213
  H      -8.657816     -5.297041      3.974546
  H      -6.522232     -3.293925      4.899542
  H      -6.735337     -2.128994      2.861805
  H      -8.338633     -2.271038      3.602768
  H      -6.193422     -3.224051      0.767181
  H      -7.000856     -4.312553     -1.319211
  H     -11.683142     -6.699289     -3.338390
  H     -12.791763     -8.862062     -2.854506
  H     -12.136961    -10.185585     -0.842501
  H     -10.335610     -9.332330      0.655298
  H      -9.193718     -7.194549      0.147967
  H     -10.910280     -4.748445      0.434340
  H     -10.087201     -3.705906      2.523106
  H      -5.226878     -6.392851      6.434245
  H      -5.053212     -4.622316      6.527158
  H      -4.705862     -5.626581      7.959878
  H      -2.812368     -6.698082      6.668534
  H      -2.481693     -4.899048      8.268336
  H      -2.663969     -3.668473      7.027161
  H      -0.655043     -6.881775      7.327761
  H       1.792470     -6.977941      7.052773
  H       2.997370     -5.482791      9.223407
  H       4.036907     -7.019335     10.864435
  H       6.029817     -8.377086     10.230772
  H       6.963390     -8.189601      7.925147
  H       5.889172     -6.689411      6.263694
  H       1.869746     -2.732312      6.319184
  H      -0.595024     -2.656985      6.531212
  N      -4.075472     -2.669265      4.943632
  H      -4.794060     -1.944667      4.931099
  H      -3.393648     -2.425076      5.661360
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.465746001715
  N      -3.341332     -3.417250      2.001041
  C      -3.015032     -4.312569      0.892020
  C      -2.857623     -5.745567      1.374478
  N      -3.873405     -6.069686      2.398285
  C      -5.230414     -6.239992      1.832318
  C      -6.278987     -5.897996      2.879217
  N      -5.924619     -4.643742      3.542470
  Mo     -4.005995     -4.233790      3.717862
  N      -3.070654     -5.517244      4.984386
  C      -2.492303     -6.681375      4.319792
  C      -3.446587     -7.205199      3.249334
  H      -2.287863     -7.488689      5.044510
  H      -1.515748     -6.442619      3.854513
  H      -4.344425     -7.622925      3.725530
  H      -2.981452     -7.993064      2.627049
  H      -7.254785     -5.827289      2.372108
  H      -6.366065     -6.725362      3.613210
  H      -5.324017     -5.543125      0.989518
  H      -5.366413     -7.267431      1.445978
  H      -2.056999     -4.016921      0.425462
  H      -3.780551     -4.246838      0.087853
  H      -1.876991     -5.847229      1.859304
  H      -2.904865     -6.466836      0.536506
  C      -4.223359     -1.089504      1.816496
  C      -3.013654     -2.015626      1.692687
  C      -1.839558     -1.455264      2.537951
  C      -0.635427     -2.344661      2.517015
  C      -0.598474     -3.465061      3.353827
  C       0.472398     -4.357234      3.330546
  C       1.535905     -4.142813      2.446777
  S       2.849806     -5.337264      2.393084
  C       4.310181     -4.372371      2.682112
  C       5.532022     -4.920671      2.264159
  C       6.727070     -4.257387      2.541975
  C       6.717036     -3.034335      3.217069
  C       5.497577     -2.485169      3.621868
  C       4.299159     -3.150351      3.368587
  C       1.515545     -3.024144      1.600032
  C       0.445654     -2.133490      1.646586
  C      -8.132753     -4.705958      4.720971
  C      -7.027083     -3.849576      4.096553
  C      -7.583856     -2.815983      3.072578
  C      -8.077415     -3.406995      1.784697
  C      -7.200873     -3.582799      0.704851
  C      -7.614683     -4.216004     -0.466703
  C      -8.935638     -4.662380     -0.595099
  S      -9.448430     -5.375409     -2.138790
  C     -10.261530     -6.880031     -1.661149
  C     -11.255245     -7.369845     -2.522326
  C     -11.883732     -8.583887     -2.245712
  C     -11.544947     -9.311000     -1.102285
  C     -10.560770     -8.817035     -0.241811
  C      -9.912425     -7.614244     -0.519160
  C      -9.835987     -4.457349      0.461112
  C      -9.403167     -3.848762      1.635488
  C      -4.621718     -5.480112      6.925707
  C      -3.169013     -5.606117      6.448735
  C      -2.273624     -4.614799      7.222258
  C      -0.792192     -4.719108      6.970687
  C      -0.115415     -5.944213      7.102015
  C       1.262585     -6.037449      6.936406
  C       2.017198     -4.886287      6.662263
  S       3.766535     -4.932000      6.370301
  C       4.376771     -6.084155      7.573019
  C       3.860945     -6.180838      8.873533
  C       4.438223     -7.061590      9.786589
  C       5.545332     -7.835495      9.424896
  C       6.066866     -7.728597      8.133959
  C       5.481329     -6.867104      7.205472
  C       1.359049     -3.659049      6.526533
  C      -0.027581     -3.587684      6.665432
  H      -4.628552     -1.142599      2.835953
  H      -3.940501     -0.044036      1.619376
  H      -5.014129     -1.369463      1.107303
  H      -2.679490     -1.991853      0.638421
  H      -2.204890     -1.329846      3.569536
  H      -1.590009     -0.458985      2.141013
  H      -1.428420     -3.622056      4.047897
  H       0.497885     -5.196448      4.025970
  H       5.542813     -5.866351      1.718691
  H       7.671236     -4.696191      2.214285
  H       7.651711     -2.511650      3.424280
  H       5.477079     -1.534158      4.157253
  H       3.353876     -2.726622      3.708826
  H       2.345500     -2.852488      0.912951
  H       0.442792     -1.262679      0.986033
  H      -8.841388     -4.064512      5.264255
  H      -7.704895     -5.422122      5.436372
  H      -8.705319     -5.269442      3.971182
  H      -6.586796     -3.251843      4.909407
  H      -6.772197     -2.107342      2.855694
  H      -8.391486     -2.249029      3.564461
  H      -6.165520     -3.251465      0.804248
  H      -6.911260     -4.374011     -1.286243
  H     -11.540110     -6.792447     -3.403785
  H     -12.654958     -8.954221     -2.923333
  H     -12.046022    -10.254051     -0.880305
  H     -10.285472     -9.377723      0.653470
  H      -9.137681     -7.241254      0.151039
  H     -10.873028     -4.780034      0.358581
  H     -10.111811     -3.698545      2.452978
  H      -5.235085     -6.284631      6.496663
  H      -5.038221     -4.515930      6.600012
  H      -4.688955     -5.534618      8.023406
  H      -2.823181     -6.620332      6.723074
  H      -2.455578     -4.795320      8.297123
  H      -2.614936     -3.587605      7.032273
  H      -0.679980     -6.849048      7.337752
  H       1.761887     -7.002150      7.035144
  H       3.006942     -5.568101      9.164939
  H       4.025019     -7.133814     10.796256
  H       5.996593     -8.519019     10.145480
  H       6.927152     -8.331342      7.837677
  H       5.873028     -6.801270      6.188839
  H       1.933959     -2.758230      6.304227
  H      -0.526381     -2.623310      6.546579
  N      -4.121344     -2.622758      4.977639
  H      -4.826213     -1.885072      4.946921
  H      -3.443987     -2.379110      5.699634
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7518.618757917462
  N      -3.339062     -3.415755      2.038202
  C      -3.027865     -4.309806      0.922917
  C      -2.872579     -5.744073      1.403912
  N      -3.890527     -6.065339      2.426907
  C      -5.244287     -6.247065      1.855341
  C      -6.301497     -5.900775      2.893366
  N      -5.955181     -4.638661      3.549630
  Mo     -4.038233     -4.225308      3.738190
  N      -3.069585     -5.480785      5.003775
  C      -2.497265     -6.654956      4.347724
  C      -3.460647     -7.190884      3.289596
  H      -2.288960     -7.456372      5.077412
  H      -1.524191     -6.423506      3.872326
  H      -4.354039     -7.600743      3.781031
  H      -3.000626     -7.990364      2.678415
  H      -7.273366     -5.840795      2.377693
  H      -6.389474     -6.723571      3.632091
  H      -5.339347     -5.556998      1.006815
  H      -5.377808     -7.277236      1.475827
  H      -2.073843     -4.018997      0.445821
  H      -3.801338     -4.240940      0.126621
  H      -1.890791     -5.844373      1.886454
  H      -2.917708     -6.462906      0.564141
  C      -4.225863     -1.083739      1.844647
  C      -3.018786     -2.014257      1.721629
  C      -1.835578     -1.454733      2.556240
  C      -0.631548     -2.345978      2.510277
  C      -0.576081     -3.460824      3.354671
  C       0.493470     -4.354808      3.304626
  C       1.530602     -4.148406      2.389176
  S       2.847854     -5.339525      2.307370
  C       4.300930     -4.378631      2.647665
  C       5.534324     -4.932441      2.271200
  C       6.721807     -4.271437      2.586139
  C       6.693375     -3.046295      3.258461
  C       5.462935     -2.492168      3.621712
  C       4.270321     -3.154098      3.329901
  C       1.490064     -3.035798      1.534432
  C       0.422513     -2.142348      1.605913
  C      -8.167512     -4.712021      4.724443
  C      -7.062899     -3.851736      4.102148
  C      -7.627098     -2.816461      3.080756
  C      -8.113482     -3.404876      1.787980
  C      -7.234472     -3.559016      0.705969
  C      -7.639882     -4.185681     -0.472859
  C      -8.955102     -4.648017     -0.604754
  S      -9.461204     -5.352207     -2.156407
  C     -10.239159     -6.881029     -1.693311
  C     -11.224813     -7.384843     -2.556208
  C     -11.823977     -8.616490     -2.289504
  C     -11.463272     -9.347418     -1.154570
  C     -10.486938     -8.839730     -0.292449
  C      -9.867743     -7.618616     -0.559912
  C      -9.858668     -4.465691      0.453212
  C      -9.433977     -3.861694      1.634083
  C      -4.603588     -5.413405      6.961253
  C      -3.156815     -5.557361      6.469968
  C      -2.241108     -4.569228      7.225337
  C      -0.761704     -4.701961      6.965434
  C      -0.105833     -5.939487      7.085397
  C       1.269835     -6.056003      6.908297
  C       2.042446     -4.916728      6.634443
  S       3.788533     -4.995265      6.322843
  C       4.395113     -6.129146      7.546729
  C       3.897162     -6.178318      8.857531
  C       4.469787     -7.047289      9.786045
  C       5.553965     -7.855726      9.428475
  C       6.057684     -7.795404      8.126924
  C       5.476814     -6.945708      7.183851
  C       1.406057     -3.676162      6.512130
  C       0.021324     -3.581385      6.662905
  H      -4.622516     -1.118864      2.868239
  H      -3.940998     -0.043309      1.625026
  H      -5.021677     -1.375316      1.145471
  H      -2.691768     -1.990910      0.665105
  H      -2.186907     -1.337924      3.593747
  H      -1.592684     -0.454690      2.164141
  H      -1.385677     -3.606598      4.072707
  H       0.539736     -5.192351      4.001357
  H       5.559627     -5.880505      1.729892
  H       7.675165     -4.714019      2.291099
  H       7.622645     -2.526328      3.495757
  H       5.427798     -1.539447      4.153705
  H       3.315490     -2.725262      3.636055
  H       2.301892     -2.870670      0.824194
  H       0.402126     -1.276158      0.939316
  H      -8.881629     -4.069679      5.259651
  H      -7.740432     -5.422060      5.446995
  H      -8.732035     -5.282798      3.973752
  H      -6.628186     -3.252747      4.917504
  H      -6.821112     -2.099470      2.868481
  H      -8.441044     -2.261363      3.575241
  H      -6.203830     -3.213828      0.808263
  H      -6.934483     -4.325015     -1.294335
  H     -11.525783     -6.804767     -3.430785
  H     -12.589134     -8.998052     -2.968076
  H     -11.941275    -10.304491     -0.940783
  H     -10.194871     -9.403220      0.595969
  H      -9.098961     -7.234810      0.111203
  H     -10.891285     -4.801543      0.347213
  H     -10.145059     -3.728402      2.452648
  H      -5.229192     -6.207979      6.529794
  H      -5.010408     -4.441657      6.644643
  H      -4.661078     -5.476446      8.058946
  H      -2.820241     -6.571985      6.753299
  H      -2.420619     -4.727535      8.304142
  H      -2.562159     -3.538116      7.019466
  H      -0.683826     -6.836137      7.320607
  H       1.752667     -7.030219      6.997961
  H       3.061768     -5.538700      9.145171
  H       4.071144     -7.082829     10.803622
  H       6.001718     -8.529499     10.160657
  H       6.900031     -8.425093      7.834546
  H       5.854170     -6.915293      6.159800
  H       1.996263     -2.784494      6.292317
  H      -0.460417     -2.606774      6.554884
  N      -4.157880     -2.605944      4.996806
  H      -4.849608     -1.857037      4.949922
  H      -3.485876     -2.364933      5.724199
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.467966616250
  N      -3.332608     -3.415362      2.064654
  C      -3.033263     -4.310286      0.945800
  C      -2.881106     -5.745013      1.428008
  N      -3.902555     -6.061801      2.449322
  C      -5.252804     -6.253766      1.871373
  C      -6.318615     -5.901881      2.899678
  N      -5.979631     -4.632021      3.548157
  Mo     -4.064331     -4.216006      3.750011
  N      -3.069654     -5.445072      5.018115
  C      -2.501951     -6.629303      4.372375
  C      -3.471775     -7.177391      3.324656
  H      -2.291374     -7.424139      5.108185
  H      -1.531267     -6.405358      3.889168
  H      -4.362194     -7.579068      3.828357
  H      -3.015504     -7.987892      2.725274
  H      -7.286369     -5.851714      2.375477
  H      -6.408578     -6.719432      3.643732
  H      -5.347536     -5.570914      1.016690
  H      -5.383945     -7.286809      1.499211
  H      -2.081872     -4.024907      0.460758
  H      -3.812230     -4.239336      0.155042
  H      -1.899132     -5.843823      1.910337
  H      -2.923453     -6.463183      0.587869
  C      -4.220611     -1.079435      1.856632
  C      -3.016229     -2.014831      1.739020
  C      -1.826682     -1.454992      2.565937
  C      -0.622966     -2.348091      2.504403
  C      -0.554905     -3.456422      3.357223
  C       0.513410     -4.351688      3.291643
  C       1.533577     -4.151937      2.356931
  S       2.856506     -5.337520      2.263955
  C       4.298391     -4.379183      2.658535
  C       5.543293     -4.936502      2.325931
  C       6.720489     -4.276835      2.681092
  C       6.670948     -3.050372      3.351154
  C       5.429569     -2.493143      3.670467
  C       4.245661     -3.152979      3.337202
  C       1.480787     -3.045040      1.494850
  C       0.413460     -2.150791      1.578433
  C      -8.195460     -4.712703      4.720083
  C      -7.091988     -3.850216      4.097674
  C      -7.662425     -2.816009      3.076149
  C      -8.145140     -3.405862      1.781875
  C      -7.265510     -3.547540      0.697941
  C      -7.665959     -4.172962     -0.483957
  C      -8.977078     -4.647238     -0.615702
  S      -9.480064     -5.350194     -2.170303
  C     -10.232851     -6.893919     -1.711607
  C     -11.213815     -7.410345     -2.572894
  C     -11.792088     -8.652972     -2.308178
  C     -11.414690     -9.382303     -1.177041
  C     -10.442875     -8.862184     -0.316574
  C      -9.844463     -7.629571     -0.582021
  C      -9.881904     -4.478162      0.443728
  C      -9.461944     -3.873924      1.627156
  C      -4.589859     -5.346799      6.988294
  C      -3.148286     -5.508013      6.485950
  C      -2.214909     -4.522342      7.224325
  C      -0.737732     -4.678956      6.956530
  C      -0.099426     -5.926831      7.064386
  C       1.273721     -6.062629      6.875037
  C       2.060927     -4.933018      6.601911
  S       3.802720     -5.037822      6.268459
  C       4.410662     -6.168143      7.496632
  C       3.934344     -6.189871      8.816805
  C       4.506856     -7.058091      9.747232
  C       5.569017     -7.892450      9.381467
  C       6.051216     -7.858877      8.070327
  C       5.470405     -7.009819      7.125853
  C       1.442915     -3.681407      6.494360
  C       0.060378     -3.567328      6.657122
  H      -4.612092     -1.096530      2.882722
  H      -3.933002     -0.044343      1.616141
  H      -5.019533     -1.381795      1.165192
  H      -2.692945     -1.994492      0.681278
  H      -2.168896     -1.343063      3.607114
  H      -1.587819     -0.452675      2.176640
  H      -1.348959     -3.590980      4.092440
  H       0.574089     -5.186205      3.991086
  H       5.585241     -5.886177      1.788004
  H       7.682985     -4.721738      2.420434
  H       7.592629     -2.532177      3.620736
  H       5.377714     -1.539304      4.199524
  H       3.281385     -2.720651      3.607596
  H       2.283711     -2.882394      0.778297
  H       0.382657     -1.288063      0.907490
  H      -8.914478     -4.068635      5.246862
  H      -7.768970     -5.415723      5.450384
  H      -8.752929     -5.291581      3.969997
  H      -6.662067     -3.248346      4.913830
  H      -6.860698     -2.093561      2.864535
  H      -8.480389     -2.268501      3.572116
  H      -6.238233     -3.192115      0.800439
  H      -6.959935     -4.301232     -1.306947
  H     -11.527050     -6.831572     -3.444290
  H     -12.553758     -9.044649     -2.985225
  H     -11.876258    -10.348090     -0.965187
  H     -10.138061     -9.424293      0.568684
  H      -9.079162     -7.235971      0.087616
  H     -10.911297     -4.823998      0.337181
  H     -10.173909     -3.750556      2.446784
  H      -5.226366     -6.132867      6.555802
  H      -4.987199     -4.368819      6.677619
  H      -4.639903     -5.415381      8.085976
  H      -2.820315     -6.522505      6.778979
  H      -2.391104     -4.661054      8.306432
  H      -2.519232     -3.488656      7.004305
  H      -0.688361     -6.816887      7.298335
  H       1.742603     -7.044881      6.954375
  H       3.116802     -5.530193      9.110476
  H       4.125713     -7.072514     10.771852
  H       6.016788     -8.565244     10.114851
  H       6.876320     -8.508656      7.772103
  H       5.830539     -6.999372      6.094821
  H       2.045546     -2.797285      6.276939
  H      -0.406965     -2.584244      6.560172
  N      -4.189567     -2.587708      5.004656
  H      -4.867750     -1.828095      4.940059
  H      -3.523985     -2.348556      5.738085
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.468852439920
  N      -3.330497     -3.404560      2.077616
  C      -3.048709     -4.307332      0.959330
  C      -2.890704     -5.737756      1.451028
  N      -3.909152     -6.046587      2.478634
  C      -5.257862     -6.257996      1.902573
  C      -6.328667     -5.897211      2.922904
  N      -5.997305     -4.615749      3.553868
  Mo     -4.083981     -4.188325      3.757453
  N      -3.054587     -5.380584      5.031167
  C      -2.490775     -6.575663      4.399551
  C      -3.469456     -7.144367      3.371479
  H      -2.273445     -7.358037      5.146397
  H      -1.524435     -6.357616      3.905532
  H      -4.355198     -7.534125      3.892372
  H      -3.019278     -7.967735      2.785466
  H      -7.294826     -5.859655      2.394449
  H      -6.417535     -6.703470      3.678776
  H      -5.355598     -5.588479      1.037838
  H      -5.381033     -7.297141      1.545690
  H      -2.104778     -4.026065      0.458058
  H      -3.839734     -4.241745      0.180715
  H      -1.906780     -5.830125      1.930484
  H      -2.934520     -6.462300      0.616894
  C      -4.235501     -1.075111      1.851997
  C      -3.027520     -2.005234      1.734329
  C      -1.832948     -1.433894      2.545468
  C      -0.622957     -2.317401      2.470833
  C      -0.527176     -3.413604      3.336691
  C       0.544200     -4.303467      3.255720
  C       1.539445     -4.108392      2.293727
  S       2.873526     -5.279769      2.182007
  C       4.295335     -4.322576      2.646757
  C       5.553451     -4.877850      2.363593
  C       6.714221     -4.218339      2.768350
  C       6.636466     -2.994868      3.441142
  C       5.382785     -2.440186      3.711378
  C       4.213842     -3.098813      3.326517
  C       1.460111     -3.012987      1.419554
  C       0.388784     -2.125164      1.517021
  C      -8.211749     -4.691035      4.728514
  C      -7.112528     -3.832478      4.094589
  C      -7.684298     -2.812949      3.059460
  C      -8.153332     -3.419990      1.768657
  C      -7.262456     -3.571637      0.695622
  C      -7.648943     -4.211572     -0.483040
  C      -8.957442     -4.690416     -0.622256
  S      -9.443761     -5.411081     -2.173738
  C     -10.194571     -6.951766     -1.702327
  C     -11.156389     -7.489462     -2.571765
  C     -11.731504     -8.730836     -2.295312
  C     -11.370476     -9.437218     -1.144685
  C     -10.418031     -8.895465     -0.275957
  C      -9.822495     -7.664122     -0.552615
  C      -9.872998     -4.513418      0.426422
  C      -9.466543     -3.895066      1.607001
  C      -4.557545     -5.248023      7.016248
  C      -3.122822     -5.427883      6.500614
  C      -2.169245     -4.448342      7.220058
  C      -0.696018     -4.636405      6.949089
  C      -0.087852     -5.900512      7.036884
  C       1.281090     -6.066417      6.843620
  C       2.095415     -4.952286      6.589449
  S       3.834794     -5.098505      6.259300
  C       4.396889     -6.277963      7.463218
  C       3.879998     -6.342596      8.766499
  C       4.415545     -7.249785      9.681152
  C       5.480296     -8.081454      9.317574
  C       6.002488     -8.005748      8.023894
  C       5.458881     -7.117117      7.093914
  C       1.508273     -3.683982      6.502999
  C       0.128493     -3.539631      6.667115
  H      -4.612227     -1.071281      2.883714
  H      -3.956428     -0.044783      1.582891
  H      -5.042043     -1.397508      1.178766
  H      -2.714034     -1.992987      0.673649
  H      -2.164407     -1.325701      3.590608
  H      -1.606414     -0.429751      2.153833
  H      -1.301373     -3.541943      4.093070
  H       0.629379     -5.130221      3.962129
  H       5.618344     -5.826203      1.825716
  H       7.686987     -4.661495      2.545819
  H       7.545872     -2.477634      3.750842
  H       5.308264     -1.488848      4.242079
  H       3.239421     -2.667897      3.559458
  H       2.247240     -2.852436      0.692410
  H       0.336321     -1.270817      0.836886
  H      -8.936916     -4.041095      5.239383
  H      -7.783486     -5.376373      5.474446
  H      -8.761606     -5.288634      3.987576
  H      -6.685470     -3.217339      4.902230
  H      -6.885771     -2.087857      2.844605
  H      -8.509062     -2.266433      3.545101
  H      -6.237125     -3.212305      0.804820
  H      -6.934481     -4.346590     -1.297447
  H     -11.456885     -6.928247     -3.458860
  H     -12.478228     -9.139569     -2.978780
  H     -11.829983    -10.401935     -0.924102
  H     -10.126265     -9.439509      0.624734
  H      -9.072338     -7.253184      0.123935
  H     -10.899963     -4.864309      0.313771
  H     -10.186792     -3.765504      2.418322
  H      -5.208306     -6.022575      6.584474
  H      -4.944257     -4.263171      6.714636
  H      -4.597832     -5.324060      8.113814
  H      -2.804751     -6.443101      6.801777
  H      -2.343709     -4.567239      8.304749
  H      -2.453162     -3.411660      6.985991
  H      -0.697390     -6.780030      7.256675
  H       1.725665     -7.060853      6.905513
  H       3.059908     -5.685775      9.059123
  H       4.003622     -7.297369     10.691302
  H       5.898885     -8.785026     10.039028
  H       6.829878     -8.653334      7.727370
  H       5.850239     -7.073181      6.075542
  H       2.133064     -2.811728      6.301231
  H      -0.314857     -2.544053      6.586831
  N      -4.220467     -2.547438      4.995189
  H      -4.885111     -1.778540      4.905097
  H      -3.559138     -2.302101      5.730491
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.468673403799
  N      -3.323014     -3.402812      2.107276
  C      -3.055948     -4.304068      0.982784
  C      -2.903649     -5.736447      1.471622
  N      -3.926014     -6.041868      2.496974
  C      -5.271413     -6.260307      1.914111
  C      -6.350784     -5.894889      2.925589
  N      -6.025288     -4.607989      3.552247
  Mo     -4.112911     -4.181032      3.770633
  N      -3.057651     -5.351503      5.042399
  C      -2.500345     -6.555721      4.417657
  C      -3.486625     -7.132320      3.399366
  H      -2.281616     -7.333819      5.168167
  H      -1.536332     -6.345217      3.915956
  H      -4.369755     -7.513583      3.932418
  H      -3.041993     -7.966389      2.822753
  H      -7.312626     -5.864206      2.388256
  H      -6.443090     -6.697669      3.684678
  H      -5.367910     -5.595720      1.044828
  H      -5.393421     -7.301251      1.562038
  H      -2.114478     -4.028722      0.473279
  H      -3.853352     -4.232924      0.210767
  H      -1.919515     -5.830480      1.950303
  H      -2.946157     -6.457750      0.635031
  C      -4.226214     -1.067329      1.874306
  C      -3.022531     -2.004035      1.759019
  C      -1.821170     -1.436749      2.563877
  C      -0.612772     -2.323304      2.469246
  C      -0.504488     -3.415550      3.339341
  C       0.563991     -4.308464      3.237846
  C       1.539526     -4.119423      2.255518
  S       2.876144     -5.287571      2.124989
  C       4.291717     -4.334114      2.649358
  C       5.564955     -4.893890      2.412174
  C       6.719095     -4.236520      2.860982
  C       6.620365     -3.011693      3.533298
  C       5.352032     -2.453038      3.757459
  C       4.188025     -3.108602      3.327257
  C       1.447866     -3.027143      1.378927
  C       0.379007     -2.136744      1.493196
  C      -8.243716     -4.689329      4.723909
  C      -7.144262     -3.829349      4.091217
  C      -7.720813     -2.808844      3.057132
  C      -8.187014     -3.415838      1.764732
  C      -7.295485     -3.556448      0.689444
  C      -7.677830     -4.194193     -0.492580
  C      -8.982930     -4.682670     -0.631428
  S      -9.467165     -5.401132     -2.185756
  C     -10.186088     -6.960642     -1.719503
  C     -11.146986     -7.509094     -2.581828
  C     -11.696124     -8.763849     -2.308066
  C     -11.309441     -9.473164     -1.167546
  C     -10.357786     -8.921014     -0.306068
  C      -9.788128     -7.675631     -0.580065
  C      -9.899711     -4.517550      0.419098
  C      -9.497184     -3.899888      1.602370
  C      -4.545686     -5.193020      7.041932
  C      -3.116329     -5.388845      6.513419
  C      -2.144444     -4.412850      7.217280
  C      -0.673746     -4.622220      6.935118
  C      -0.081534     -5.896608      7.005488
  C       1.284508     -6.079837      6.797433
  C       2.111628     -4.973752      6.546558
  S       3.846922     -5.145210      6.192555
  C       4.413906     -6.306706      7.412482
  C       3.918732     -6.330089      8.727210
  C       4.456738     -7.225037      9.653125
  C       5.501841     -8.084739      9.288689
  C       6.002399     -8.049506      7.983316
  C       5.456379     -7.173080      7.042766
  C       1.541134     -3.694157      6.479517
  C       0.163748     -3.532309      6.658405
  H      -4.597394     -1.046884      2.908766
  H      -3.943091     -0.041878      1.586358
  H      -5.036206     -1.398165      1.208691
  H      -2.712922     -1.992224      0.697343
  H      -2.142701     -1.336900      3.613121
  H      -1.598159     -0.429322      2.179054
  H      -1.262054     -3.533030      4.114057
  H       0.663996     -5.134658      3.943851
  H       5.646366     -5.844088      1.876279
  H       7.703780     -4.682768      2.674501
  H       7.525110     -2.496953      3.878341
  H       5.260723     -1.500532      4.286656
  H       3.201140     -2.673380      3.522850
  H       2.224162     -2.869027      0.644444
  H       0.315544     -1.284298      0.812458
  H      -8.973255     -4.037199      5.226778
  H      -7.817105     -5.369032      5.477126
  H      -8.786924     -5.293575      3.982608
  H      -6.721176     -3.212978      4.900478
  H      -6.925575     -2.079430      2.843407
  H      -8.548891     -2.268957      3.544750
  H      -6.272828     -3.188762      0.798681
  H      -6.962763     -4.319268     -1.308883
  H     -11.466675     -6.945891     -3.460904
  H     -12.442403     -9.181139     -2.985588
  H     -11.748500    -10.448585     -0.949431
  H     -10.046331     -9.467239      0.586505
  H      -9.038532     -7.256477      0.090558
  H     -10.924010     -4.876732      0.306064
  H     -10.218241     -3.779266      2.415019
  H      -5.207779     -5.957887      6.607059
  H      -4.923461     -4.200742      6.749774
  H      -4.577219     -5.278058      8.139418
  H      -2.806779     -6.404853      6.821577
  H      -2.313790     -4.514742      8.305301
  H      -2.412675     -3.373016      6.972489
  H      -0.700364     -6.771063      7.222156
  H       1.716352     -7.082244      6.845027
  H       3.114640     -5.651349      9.020190
  H       4.062474     -7.240634     10.671667
  H       5.922422     -8.778261     10.018674
  H       6.814482     -8.718993      7.686643
  H       5.830552     -7.159938      6.016175
  H       2.176918     -2.827948      6.282079
  H      -0.266580     -2.528150      6.593194
  N      -4.252171     -2.534774      5.009497
  H      -4.901198     -1.751353      4.900635
  H      -3.596916     -2.294967      5.752216
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.468696047779
  N      -3.316162     -3.398951      2.148921
  C      -3.061930     -4.293286      1.014351
  C      -2.914688     -5.729873      1.493424
  N      -3.941363     -6.037214      2.514791
  C      -5.283428     -6.259352      1.923516
  C      -6.371445     -5.894660      2.927343
  N      -6.051137     -4.606580      3.556978
  Mo     -4.139495     -4.181369      3.791957
  N      -3.065311     -5.339058      5.057308
  C      -2.511769     -6.547835      4.433837
  C      -3.502967     -7.125478      3.420278
  H      -2.292987     -7.325786      5.183140
  H      -1.549006     -6.341720      3.928604
  H      -4.384370     -7.501075      3.960719
  H      -3.062626     -7.965929      2.848999
  H      -7.328767     -5.866996      2.381614
  H      -6.468156     -6.697816      3.684857
  H      -5.378013     -5.595262      1.053686
  H      -5.403689     -7.299813      1.570704
  H      -2.122664     -4.020894      0.499230
  H      -3.864762     -4.213099      0.248380
  H      -1.930598     -5.827632      1.971504
  H      -2.955542     -6.444068      0.651216
  C      -4.215485     -1.056271      1.919773
  C      -3.016432     -1.999449      1.803374
  C      -1.809692     -1.441739      2.606620
  C      -0.604222     -2.332720      2.491246
  C      -0.486648     -3.425101      3.359292
  C       0.577751     -4.322415      3.236418
  C       1.535734     -4.137494      2.236777
  S       2.869711     -5.307892      2.080045
  C       4.287901     -4.363614      2.590760
  C       5.549559     -4.932011      2.341479
  C       6.704551     -4.280301      2.771910
  C       6.618752     -3.053758      3.440040
  C       5.362707     -2.487287      3.677249
  C       4.196935     -3.136121      3.263558
  C       1.434935     -3.044395      1.363231
  C       0.370215     -2.149564      1.497169
  C      -8.274342     -4.698481      4.722707
  C      -7.173717     -3.834211      4.096805
  C      -7.752972     -2.807638      3.067920
  C      -8.213773     -3.407846      1.769833
  C      -7.319070     -3.532043      0.693873
  C      -7.694887     -4.161200     -0.495492
  C      -8.996727     -4.658255     -0.639623
  S      -9.475181     -5.367125     -2.201300
  C     -10.157340     -6.950011     -1.750341
  C     -11.113483     -7.509966     -2.610891
  C     -11.633170     -8.781336     -2.347608
  C     -11.221112     -9.496138     -1.219747
  C     -10.273910     -8.932801     -0.360247
  C      -9.733655     -7.670120     -0.623766
  C      -9.917171     -4.510078      0.411321
  C      -9.520972     -3.899538      1.601259
  C      -4.545990     -5.171983      7.063510
  C      -3.119787     -5.375455      6.528325
  C      -2.139316     -4.404059      7.227161
  C      -0.669695     -4.622040      6.941555
  C      -0.085052     -5.901578      6.993002
  C       1.279676     -6.090033      6.779527
  C       2.112507     -4.984796      6.543422
  S       3.845720     -5.164822      6.182082
  C       4.416365     -6.303375      7.422262
  C       3.925734     -6.298818      8.739828
  C       4.465413     -7.176624      9.681512
  C       5.507082     -8.046151      9.329186
  C       6.002908     -8.037951      8.020862
  C       5.455540     -7.178648      7.065305
  C       1.550093     -3.699242      6.496235
  C       0.173914     -3.531988      6.680144
  H      -4.582882     -1.025540      2.955238
  H      -3.927814     -0.035127      1.620621
  H      -5.027914     -1.389964      1.259086
  H      -2.708854     -1.983171      0.741760
  H      -2.123918     -1.353881      3.659244
  H      -1.587685     -0.430245      2.233234
  H      -1.230332     -3.535567      4.147414
  H       0.689139     -5.151697      3.937070
  H       5.621017     -5.883907      1.810664
  H       7.680098     -4.732511      2.575540
  H       7.524308     -2.544120      3.771620
  H       5.281615     -1.533366      4.202476
  H       3.219544     -2.693628      3.467195
  H       2.201482     -2.887638      0.622801
  H       0.298415     -1.296148      0.819998
  H      -9.008235     -4.047018      5.220748
  H      -7.850324     -5.376737      5.479336
  H      -8.810790     -5.304843      3.977655
  H      -6.755116     -3.220516      4.910866
  H      -6.960365     -2.072761      2.860596
  H      -8.585256     -2.277003      3.558656
  H      -6.299041     -3.157032      0.807571
  H      -6.977287     -4.272285     -1.312529
  H     -11.452108     -6.942832     -3.480003
  H     -12.376011     -9.207751     -3.023314
  H     -11.637016    -10.484779     -1.010167
  H      -9.942942     -9.483136      0.522233
  H      -8.987502     -7.242040      0.045047
  H     -10.938797     -4.876627      0.293699
  H     -10.244687     -3.791854      2.414097
  H      -5.214116     -5.927699      6.619907
  H      -4.917185     -4.172632      6.782846
  H      -4.573647     -5.270865      8.160230
  H      -2.815695     -6.392410      6.838883
  H      -2.306759     -4.498239      8.315711
  H      -2.398529     -3.362842      6.977133
  H      -0.707717     -6.776285      7.198597
  H       1.705467     -7.096408      6.811605
  H       3.124828     -5.612222      9.023050
  H       4.074982     -7.170748     10.702658
  H       5.929006     -8.725907     10.071012
  H       6.812316     -8.714983      7.734197
  H       5.825960     -7.185975      6.037180
  H       2.191161     -2.833536      6.311906
  H      -0.250068     -2.523176      6.631110
  N      -4.282067     -2.536292      5.040299
  H      -4.913086     -1.737021      4.913915
  H      -3.633432     -2.305875      5.792375
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.468810587542
  N      -3.301757     -3.406621      2.152761
  C      -3.054503     -4.289564      1.007549
  C      -2.907879     -5.730233      1.469886
  N      -3.933764     -6.047750      2.488932
  C      -5.276513     -6.262019      1.896907
  C      -6.364037     -5.906946      2.903174
  N      -6.040899     -4.629259      3.547356
  Mo     -4.128820     -4.206600      3.786072
  N      -3.060000     -5.384002      5.035773
  C      -2.503637     -6.581955      4.398268
  C      -3.494649     -7.145072      3.380274
  H      -2.284795     -7.367455      5.137346
  H      -1.540182     -6.368353      3.898128
  H      -4.377322     -7.523791      3.914814
  H      -3.056333     -7.977651      2.798128
  H      -7.320902     -5.868564      2.358554
  H      -6.464791     -6.717346      3.650907
  H      -5.368267     -5.589428      1.034871
  H      -5.395765     -7.297967      1.533681
  H      -2.116529     -4.013191      0.492413
  H      -3.860973     -4.198467      0.246209
  H      -1.924182     -5.835519      1.946986
  H      -2.952278     -6.435779      0.621109
  C      -4.190372     -1.060057      1.951226
  C      -2.994754     -2.005469      1.822927
  C      -1.786720     -1.462652      2.631543
  C      -0.584546     -2.356770      2.511455
  C      -0.471985     -3.453498      3.370921
  C       0.588600     -4.354793      3.247348
  C       1.549972     -4.170799      2.249540
  S       2.874721     -5.350904      2.084521
  C       4.299157     -4.422015      2.593644
  C       5.557312     -5.008585      2.359325
  C       6.716981     -4.370505      2.791426
  C       6.639823     -3.138921      3.446267
  C       5.387144     -2.553579      3.667782
  C       4.217078     -3.189003      3.252147
  C       1.455705     -3.072582      1.383555
  C       0.394595     -2.173456      1.521490
  C      -8.262864     -4.722138      4.714208
  C      -7.160191     -3.856708      4.094390
  C      -7.731852     -2.821845      3.071680
  C      -8.196307     -3.413393      1.771706
  C      -7.299940     -3.549981      0.698661
  C      -7.680431     -4.174572     -0.490726
  C      -8.988864     -4.652968     -0.638621
  S      -9.470951     -5.357718     -2.199722
  C     -10.197253     -6.916860     -1.743080
  C     -11.149617     -7.462608     -2.619394
  C     -11.706087     -8.714721     -2.350922
  C     -11.334763     -9.424573     -1.202339
  C     -10.390976     -8.875719     -0.327085
  C      -9.814033     -7.632803     -0.595477
  C      -9.910316     -4.491217      0.409676
  C      -9.509129     -3.887746      1.600168
  C      -4.550484     -5.263399      7.030328
  C      -3.120484     -5.440243      6.503645
  C      -2.163081     -4.466432      7.219631
  C      -0.693754     -4.638572      6.936158
  C      -0.076434     -5.899483      6.962341
  C       1.288682     -6.044030      6.754847
  C       2.088984     -4.913198      6.551423
  S       3.822077     -5.033999      6.208283
  C       4.414580     -6.170888      7.437087
  C       3.876220     -6.253023      8.730063
  C       4.433827     -7.124565      9.664884
  C       5.539948     -7.901904      9.331777
  C       6.082329     -7.807106      8.049164
  C       5.517960     -6.953902      7.099640
  C       1.492843     -3.646684      6.526918
  C       0.117111     -3.523113      6.702795
  H      -4.555521     -1.037238      2.986421
  H      -3.900347     -0.038863      1.662293
  H      -5.006655     -1.382976      1.291243
  H      -2.686892     -1.981693      0.762261
  H      -2.103130     -1.382799      3.684085
  H      -1.559993     -0.449566      2.268099
  H      -1.218388     -3.567449      4.154034
  H       0.693254     -5.187441      3.942872
  H       5.622727     -5.964354      1.839356
  H       7.689751     -4.837409      2.606973
  H       7.549228     -2.639816      3.779740
  H       5.312183     -1.595406      4.182722
  H       3.242566     -2.732215      3.444313
  H       2.224531     -2.916770      0.644845
  H       0.328133     -1.316409      0.849603
  H      -8.995481     -4.073650      5.217123
  H      -7.840527     -5.406328      5.465351
  H      -8.801215     -5.321771      3.965843
  H      -6.737457     -3.250239      4.911646
  H      -6.933848     -2.091614      2.867951
  H      -8.560369     -2.287063      3.564072
  H      -6.274835     -3.190023      0.815115
  H      -6.961354     -4.296612     -1.305373
  H     -11.457157     -6.899196     -3.504643
  H     -12.446230     -9.129690     -3.038895
  H     -11.779811    -10.397797     -0.988426
  H     -10.091704     -9.422385      0.572243
  H      -9.071138     -7.215668      0.086603
  H     -10.936623     -4.843432      0.289779
  H     -10.233451     -3.770557      2.411372
  H      -5.205111     -6.020267      6.573264
  H      -4.933062     -4.265095      6.760352
  H      -4.584163     -5.378401      8.125663
  H      -2.803457     -6.455985      6.802331
  H      -2.323855     -4.584313      8.303197
  H      -2.449409     -3.432804      6.988620
  H      -0.673391     -6.793731      7.144355
  H       1.740299     -7.036008      6.766835
  H       3.024301     -5.637830      8.999533
  H       4.006235     -7.186108     10.666127
  H       5.975282     -8.577402     10.068665
  H       6.941951     -8.412047      7.777165
  H       5.924960     -6.894969      6.090942
  H       2.107727     -2.760639      6.367953
  H      -0.333534     -2.528694      6.671507
  N      -4.272437     -2.581018      5.053428
  H      -4.884801     -1.765964      4.914730
  H      -3.627280     -2.364131      5.813372
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.468987932702
  N      -3.314329     -3.378886      2.120657
  C      -3.070049     -4.268660      0.981009
  C      -2.923051     -5.705411      1.449454
  N      -3.945514     -6.018113      2.472480
  C      -5.291166     -6.224953      1.887772
  C      -6.370637     -5.866589      2.899292
  N      -6.037923     -4.594694      3.543691
  Mo     -4.124573     -4.173372      3.769185
  N      -3.077173     -5.368879      5.020879
  C      -2.521420     -6.562637      4.380503
  C      -3.510174     -7.118544      3.359911
  H      -2.306216     -7.348744      5.120722
  H      -1.555026     -6.346783      3.885363
  H      -4.397938     -7.494695      3.887091
  H      -3.074839     -7.947213      2.770466
  H      -7.330420     -5.817117      2.361282
  H      -6.474547     -6.676844      3.647115
  H      -5.378883     -5.551523      1.026224
  H      -5.411747     -7.261332      1.525224
  H      -2.132296     -3.993155      0.463916
  H      -3.878800     -4.180061      0.221790
  H      -1.940456     -5.813483      1.927725
  H      -2.975068     -6.417291      0.605970
  C      -4.193025     -1.035758      1.919942
  C      -2.997833     -1.980036      1.789697
  C      -1.792505     -1.436872      2.600800
  C      -0.592110     -2.330706      2.502520
  C      -0.491939     -3.422714      3.368912
  C       0.566915     -4.324372      3.272395
  C       1.545485     -4.147761      2.285922
  S       2.861708     -5.336315      2.143270
  C       4.289837     -4.414153      2.654332
  C       5.538535     -4.985275      2.387140
  C       6.701268     -4.352446      2.825045
  C       6.636696     -3.140393      3.516361
  C       5.393026     -2.569412      3.767885
  C       4.221117     -3.200163      3.347069
  C       1.465038     -3.054815      1.411069
  C       0.405309     -2.154327      1.527254
  C      -8.252886     -4.665355      4.719893
  C      -7.149819     -3.809520      4.090043
  C      -7.712241     -2.784552      3.056982
  C      -8.179264     -3.390836      1.766050
  C      -7.283173     -3.560555      0.698920
  C      -7.668900     -4.205875     -0.477092
  C      -8.981427     -4.672407     -0.618795
  S      -9.465583     -5.409225     -2.162680
  C     -10.137293     -6.982677     -1.681367
  C     -11.104417     -7.553443     -2.518835
  C     -11.623315     -8.816879     -2.231265
  C     -11.199832     -9.513809     -1.102634
  C     -10.241534     -8.939514     -0.266805
  C      -9.702448     -7.685124     -0.554275
  C      -9.901304     -4.477001      0.424027
  C      -9.495499     -3.854591      1.601806
  C      -4.576652     -5.250907      7.007688
  C      -3.144541     -5.427960      6.487966
  C      -2.190740     -4.456269      7.207642
  C      -0.721637     -4.626064      6.926790
  C      -0.106073     -5.889442      6.950197
  C       1.259295     -6.035931      6.745112
  C       2.063494     -4.904431      6.546661
  S       3.797813     -5.026053      6.209118
  C       4.382665     -6.212000      7.395653
  C       3.844470     -6.344532      8.681733
  C       4.397435     -7.255978      9.581092
  C       5.499401     -8.026070      9.220580
  C       6.042256     -7.882697      7.945268
  C       5.482627     -6.988435      7.030336
  C       1.467947     -3.637022      6.523513
  C       0.091561     -3.511503      6.695192
  H      -4.556247     -1.016049      2.956951
  H      -3.904438     -0.012748      1.635830
  H      -5.014140     -1.355561      1.262230
  H      -2.688026     -1.964264      0.728649
  H      -2.117273     -1.346427      3.649613
  H      -1.559382     -0.428495      2.229673
  H      -1.251972     -3.538775      4.138872
  H       0.654228     -5.150513      3.976819
  H       5.595140     -5.926106      1.837493
  H       7.666510     -4.808166      2.615299
  H       7.548678     -2.645026      3.854448
  H       5.327311     -1.626413      4.311651
  H       3.254144     -2.755563      3.564238
  H       2.244314     -2.906472      0.676868
  H       0.351289     -1.301542      0.846621
  H      -8.981841     -4.013523      5.223372
  H      -7.829482     -5.347324      5.471771
  H      -8.797792     -5.266512      3.978154
  H      -6.717997     -3.198842      4.898649
  H      -6.909071     -2.063539      2.845315
  H      -8.536578     -2.234666      3.540286
  H      -6.254414     -3.212221      0.810731
  H      -6.950252     -4.355856     -1.286702
  H     -11.454169     -6.999705     -3.389119
  H     -12.375491     -9.250702     -2.888948
  H     -11.615779    -10.495996     -0.873117
  H      -9.901506     -9.475639      0.616927
  H      -8.948661     -7.247358      0.097908
  H     -10.930664     -4.819857      0.309775
  H     -10.218457     -3.713077      2.409620
  H      -5.232051     -6.008261      6.554025
  H      -4.959206     -4.254434      6.734149
  H      -4.615054     -5.360053      8.103290
  H      -2.828003     -6.445387      6.781836
  H      -2.352357     -4.581605      8.290600
  H      -2.482828     -3.423127      6.982849
  H      -0.706291     -6.783987      7.127245
  H       1.709041     -7.029831      6.753526
  H       2.994736     -5.735876      8.973565
  H       3.969393     -7.355817     10.576452
  H       5.930464     -8.734346      9.930363
  H       6.898671     -8.482567      7.650548
  H       5.890541     -6.892801      6.026006
  H       2.083999     -2.750170      6.367857
  H      -0.358820     -2.516972      6.661646
  N      -4.264690     -2.554467      5.029932
  H      -4.861524     -1.728122      4.874838
  H      -3.618478     -2.339153      5.789534
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.468831220233
  N      -3.333690     -3.357683      2.081271
  C      -3.093339     -4.252266      0.945751
  C      -2.932144     -5.683539      1.420896
  N      -3.943130     -5.997553      2.453459
  C      -5.292959     -6.209499      1.882301
  C      -6.362045     -5.853802      2.903042
  N      -6.025690     -4.583019      3.543787
  Mo     -4.113157     -4.149014      3.746885
  N      -3.068309     -5.351193      4.999974
  C      -2.508340     -6.537951      4.355998
  C      -3.497897     -7.096402      3.337875
  H      -2.287307     -7.322981      5.098030
  H      -1.543079     -6.313313      3.860658
  H      -4.384676     -7.476134      3.864370
  H      -3.063040     -7.919457      2.741216
  H      -7.327729     -5.802429      2.375451
  H      -6.459182     -6.663500      3.653167
  H      -5.386990     -5.537485      1.020112
  H      -5.409226     -7.248343      1.523001
  H      -2.161579     -3.971087      0.419795
  H      -3.909939     -4.173111      0.193828
  H      -1.947029     -5.785768      1.894556
  H      -2.990825     -6.402925      0.583567
  C      -4.223186     -1.024885      1.881591
  C      -3.021498     -1.958701      1.744877
  C      -1.817155     -1.405302      2.551505
  C      -0.611665     -2.290852      2.464997
  C      -0.507968     -3.380231      3.338100
  C       0.555017     -4.275061      3.256050
  C       1.541131     -4.094633      2.273499
  S       2.859992     -5.279959      2.142639
  C       4.286639     -4.355953      2.652416
  C       5.534387     -4.919790      2.376051
  C       6.696372     -4.285385      2.812921
  C       6.632400     -3.078239      3.512084
  C       5.389669     -2.514158      3.772554
  C       4.219486     -3.147036      3.353044
  C       1.458901     -3.004605      1.391752
  C       0.394023     -2.110975      1.495740
  C      -8.229499     -4.652731      4.733555
  C      -7.133670     -3.795665      4.095166
  C      -7.697806     -2.779083      3.059106
  C      -8.158551     -3.393661      1.770579
  C      -7.259661     -3.570840      0.708471
  C      -7.640561     -4.229830     -0.461662
  C      -8.950730     -4.702082     -0.603952
  S      -9.423822     -5.464202     -2.138899
  C     -10.100007     -7.025276     -1.634791
  C     -11.007038     -7.651367     -2.519182
  C     -11.528437     -8.907504     -2.214782
  C     -11.168303     -9.542021     -1.022320
  C     -10.269745     -8.912160     -0.138882
  C      -9.727634     -7.665467     -0.442525
  C      -9.873065     -4.497741      0.433948
  C      -9.472244     -3.863402      1.606602
  C      -4.575506     -5.242225      6.978855
  C      -3.140733     -5.414437      6.466694
  C      -2.194898     -4.442974      7.193671
  C      -0.722055     -4.617269      6.933993
  C      -0.114658     -5.886422      6.965481
  C       1.254371     -6.040947      6.783554
  C       2.071892     -4.911481      6.601709
  S       3.811937     -5.043470      6.294865
  C       4.364880     -6.284669      7.444211
  C       3.849007     -6.416650      8.738337
  C       4.377459     -7.376590      9.604571
  C       5.433706     -8.199191      9.202690
  C       5.955409     -8.058383      7.918991
  C       5.420166     -7.114333      7.037173
  C       1.483989     -3.639444      6.570152
  C       0.103869     -3.505890      6.716500
  H      -4.578167     -1.010394      2.922930
  H      -3.944917      0.002250      1.597962
  H      -5.050878     -1.349582      1.230228
  H      -2.716347     -1.948108      0.681067
  H      -2.143407     -1.309097      3.599654
  H      -1.587825     -0.398142      2.171622
  H      -1.273386     -3.505203      4.104138
  H       0.638410     -5.097157      3.966991
  H       5.591237     -5.856746      1.819252
  H       7.660525     -4.735871      2.595378
  H       7.543697     -2.581050      3.848943
  H       5.323959     -1.574848      4.323029
  H       3.253986     -2.708427      3.578350
  H       2.242762     -2.854079      0.660610
  H       0.340087     -1.260318      0.808440
  H      -8.957790     -4.004561      5.241630
  H      -7.798488     -5.332273      5.482069
  H      -8.778326     -5.256305      3.997169
  H      -6.695773     -3.181441      4.896862
  H      -6.897283     -2.056086      2.846812
  H      -8.524760     -2.228503      3.537405
  H      -6.232470     -3.219486      0.820587
  H      -6.919757     -4.388203     -1.266958
  H     -11.309049     -7.145825     -3.439577
  H     -12.233794     -9.384446     -2.909921
  H     -11.587201    -10.518160     -0.779484
  H      -9.979032     -9.399225      0.795978
  H      -9.020533     -7.183604      0.248141
  H     -10.900535     -4.845351      0.320169
  H     -10.196586     -3.717154      2.411531
  H      -5.228459     -6.001185      6.526420
  H      -4.960645     -4.248718      6.702978
  H      -4.619065     -5.348214      8.074225
  H      -2.822448     -6.432605      6.756128
  H      -2.370373     -4.570389      8.275571
  H      -2.486733     -3.408946      6.965925
  H      -0.725569     -6.779201      7.129949
  H       1.697252     -7.039555      6.795672
  H       3.034147     -5.768091      9.062642
  H       3.965768     -7.475027     10.607462
  H       5.845106     -8.946839      9.886625
  H       6.775957     -8.700134      7.590734
  H       5.812044     -7.021428      6.025335
  H       2.108820     -2.754070      6.426708
  H      -0.340385     -2.508186      6.674533
  N      -4.254666     -2.533605      4.999584
  H      -4.847602     -1.707518      4.839098
  H      -3.603621     -2.312338      5.752702
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.468976267249
  N      -3.340839     -3.362512      2.056226
  C      -3.101797     -4.257692      0.921583
  C      -2.929510     -5.686433      1.398479
  N      -3.932005     -6.003943      2.437558
  C      -5.284717     -6.220770      1.875193
  C      -6.347369     -5.869354      2.902779
  N      -6.009637     -4.599377      3.543024
  Mo     -4.097855     -4.155818      3.730984
  N      -3.051540     -5.361425      4.983542
  C      -2.487305     -6.542264      4.335377
  C      -3.477747     -7.102516      3.318288
  H      -2.260702     -7.327897      5.076605
  H      -1.523779     -6.310302      3.839330
  H      -4.362162     -7.487143      3.845322
  H      -3.042092     -7.920851      2.716526
  H      -7.317163     -5.818268      2.382424
  H      -6.438182     -6.680083      3.653029
  H      -5.385303     -5.548653      1.013766
  H      -5.397657     -7.260648      1.516494
  H      -2.174672     -3.971179      0.389884
  H      -3.923434     -4.184696      0.174496
  H      -1.941891     -5.783775      1.867530
  H      -2.991547     -6.408906      0.563608
  C      -4.241039     -1.036458      1.858757
  C      -3.034207     -1.962562      1.717943
  C      -1.831254     -1.402526      2.522893
  C      -0.621087     -2.281898      2.439861
  C      -0.512412     -3.372575      3.313282
  C       0.554798     -4.261833      3.235392
  C       1.544123     -4.073464      2.257073
  S       2.868591     -5.253124      2.131428
  C       4.294583     -4.324848      2.623455
  C       5.547198     -4.903128      2.369589
  C       6.708651     -4.264469      2.790300
  C       6.639670     -3.038693      3.452093
  C       5.392333     -2.460609      3.692242
  C       4.223112     -3.097806      3.288839
  C       1.457500     -2.982620      1.374714
  C       0.387604     -2.095221      1.474569
  C      -8.205844     -4.679249      4.742399
  C      -7.115749     -3.816164      4.103077
  C      -7.684676     -2.796627      3.074697
  C      -8.149136     -3.404137      1.785013
  C      -7.256271     -3.571799      0.718454
  C      -7.643223     -4.221809     -0.453264
  C      -8.953190     -4.694547     -0.592903
  S      -9.434104     -5.445027     -2.129447
  C     -10.118475     -7.003473     -1.630726
  C     -11.059540     -7.597234     -2.490828
  C     -11.592247     -8.848453     -2.188900
  C     -11.209199     -9.510657     -1.023185
  C     -10.276408     -8.913360     -0.164783
  C      -9.723696     -7.671544     -0.466007
  C      -9.869110     -4.499617      0.450288
  C      -9.462532     -3.874638      1.624384
  C      -4.563701     -5.269505      6.956838
  C      -3.126622     -5.430688      6.449860
  C      -2.192425     -4.455829      7.184948
  C      -0.716154     -4.624400      6.944425
  C      -0.105786     -5.890938      6.988632
  C       1.266419     -6.040649      6.828989
  C       2.084215     -4.908643      6.657536
  S       3.828481     -5.034657      6.381154
  C       4.362589     -6.288797      7.526694
  C       3.847627     -6.413546      8.821599
  C       4.361859     -7.385082      9.684144
  C       5.403209     -8.227884      9.277251
  C       5.924141     -8.095236      7.992345
  C       5.403268     -7.139121      7.114499
  C       1.493292     -3.639769      6.612839
  C       0.110588     -3.510899      6.736610
  H      -4.592567     -1.028153      2.901156
  H      -3.970120     -0.006327      1.578147
  H      -5.070335     -1.363484      1.209313
  H      -2.731739     -1.952160      0.652797
  H      -2.157743     -1.306113      3.571143
  H      -1.606157     -0.394576      2.140019
  H      -1.279783     -3.505650      4.077653
  H       0.639105     -5.084250      3.947186
  H       5.608020     -5.854252      1.841390
  H       7.676255     -4.726135      2.589207
  H       7.550221     -2.537724      3.775554
  H       5.322572     -1.506468      4.214161
  H       3.254427     -2.648060      3.498768
  H       2.242929     -2.826921      0.645627
  H       0.331057     -1.243802      0.786540
  H      -8.932866     -4.037311      5.258484
  H      -7.768947     -5.361727      5.483238
  H      -8.757668     -5.279559      4.006306
  H      -6.674230     -3.204682      4.904484
  H      -6.886313     -2.071112      2.863963
  H      -8.510191     -2.249419      3.558155
  H      -6.229571     -3.219370      0.827878
  H      -6.927837     -4.372473     -1.262570
  H     -11.379669     -7.070111     -3.390106
  H     -12.324535     -9.299682     -2.864526
  H     -11.636860    -10.482855     -0.781809
  H      -9.967648     -9.422212      0.748812
  H      -8.990545     -7.214710      0.205207
  H     -10.896581     -4.847002      0.338993
  H     -10.182155     -3.735249      2.433215
  H      -5.210197     -6.032083      6.503577
  H      -4.954931     -4.279821      6.680115
  H      -4.610716     -5.375723      8.051743
  H      -2.802822     -6.447951      6.735866
  H      -2.379222     -4.585542      8.265391
  H      -2.487864     -3.423015      6.953856
  H      -0.717087     -6.785256      7.146113
  H       1.711632     -7.037288      6.849766
  H       3.044031     -5.749446      9.149648
  H       3.950269     -7.477558     10.689200
  H       5.803372     -8.985004      9.958095
  H       6.732923     -8.753060      7.659791
  H       5.794938     -7.052702      6.101344
  H       2.117680     -2.752524      6.476835
  H      -0.335767     -2.515440      6.684838
  N      -4.239815     -2.542029      4.981601
  H      -4.838405     -1.723080      4.827937
  H      -3.584213     -2.315679      5.728777
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.469482435484
  N      -3.339266     -3.404538      2.070338
  C      -3.102591     -4.304858      0.939191
  C      -2.929034     -5.731350      1.423358
  N      -3.933367     -6.043911      2.463440
  C      -5.284454     -6.268868      1.897419
  C      -6.351725     -5.912696      2.919935
  N      -6.017667     -4.637512      3.555853
  Mo     -4.106432     -4.188907      3.746930
  N      -3.050126     -5.379393      5.007862
  C      -2.486406     -6.566589      4.366795
  C      -3.477861     -7.136789      3.354058
  H      -2.257732     -7.348138      5.113844
  H      -1.524421     -6.337126      3.866842
  H      -4.361041     -7.517670      3.887184
  H      -3.042926     -7.961831      2.759021
  H      -7.319993     -5.866084      2.394362
  H      -6.444056     -6.720148      3.674718
  H      -5.385622     -5.601603      1.030456
  H      -5.393517     -7.312097      1.544733
  H      -2.177602     -4.020473      0.402655
  H      -3.926175     -4.237131      0.194423
  H      -1.941265     -5.824891      1.893501
  H      -2.989136     -6.457740      0.591198
  C      -4.246702     -1.080278      1.850361
  C      -3.037091     -2.005006      1.723442
  C      -1.839691     -1.436362      2.530481
  C      -0.624443     -2.309952      2.450085
  C      -0.506006     -3.398998      3.326902
  C       0.564892     -4.283337      3.248061
  C       1.547880     -4.090097      2.269389
  S       2.880033     -5.260415      2.143779
  C       4.304103     -4.322874      2.638581
  C       5.558879     -4.891554      2.373155
  C       6.718377     -4.242720      2.784474
  C       6.645671     -3.017152      3.450407
  C       5.396970     -2.450309      3.705166
  C       4.229075     -3.097051      3.310258
  C       1.451683     -3.001458      1.384658
  C       0.377851     -2.119413      1.483510
  C      -8.222790     -4.718445      4.741641
  C      -7.126515     -3.855459      4.111871
  C      -7.686688     -2.829754      3.083069
  C      -8.137867     -3.427401      1.783089
  C      -7.233648     -3.582293      0.723004
  C      -7.609039     -4.217902     -0.460580
  C      -8.918755     -4.688182     -0.618677
  S      -9.387319     -5.415707     -2.170513
  C     -10.144453     -6.946019     -1.688701
  C     -11.105213     -7.481541     -2.558735
  C     -11.696509     -8.707393     -2.268071
  C     -11.352270     -9.402255     -1.103638
  C     -10.399123     -8.864200     -0.235839
  C      -9.788428     -7.647902     -0.525427
  C      -9.845832     -4.506282      0.418069
  C      -9.450611     -3.895988      1.604100
  C      -4.547632     -5.268418      7.000591
  C      -3.114249     -5.435035      6.478637
  C      -2.170100     -4.448534      7.193582
  C      -0.694591     -4.623717      6.940529
  C      -0.082925     -5.887275      6.997786
  C       1.288334     -6.040349      6.823387
  C       2.103611     -4.914895      6.620822
  S       3.845847     -5.048081      6.318569
  C       4.394437     -6.254213      7.502988
  C       3.883817     -6.336163      8.806118
  C       4.410803     -7.268360      9.699985
  C       5.459985     -8.113763      9.315868
  C       5.975731     -8.023928      8.021895
  C       5.442054     -7.107687      7.113032
  C       1.511545     -3.648911      6.564208
  C       0.129887     -3.516473      6.706102
  H      -4.603430     -1.065101      2.890033
  H      -3.978483     -0.050118      1.561930
  H      -5.069556     -1.416084      1.198907
  H      -2.730178     -1.999221      0.659816
  H      -2.168204     -1.342112      3.577584
  H      -1.619579     -0.426260      2.148168
  H      -1.268045     -3.532405      4.095501
  H       0.658027     -5.105248      3.961281
  H       5.622301     -5.842684      1.841472
  H       7.687201     -4.695813      2.572313
  H       7.554447     -2.508082      3.765459
  H       5.324656     -1.496725      4.230927
  H       3.259237     -2.655106      3.530559
  H       2.233275     -2.843467      0.653364
  H       0.313059     -1.269774      0.793890
  H      -8.953403     -4.075753      5.253009
  H      -7.791973     -5.402361      5.485532
  H      -8.769284     -5.317534      4.000035
  H      -6.689303     -3.246493      4.917927
  H      -6.885731     -2.102549      2.884942
  H      -8.517617     -2.286291      3.562416
  H      -6.207798     -3.229331      0.846106
  H      -6.885659     -4.356905     -1.265503
  H     -11.394796     -6.929098     -3.456441
  H     -12.444449     -9.112846     -2.950802
  H     -11.825835    -10.354275     -0.871065
  H     -10.120265     -9.399381      0.676552
  H      -9.039808     -7.237408      0.152965
  H     -10.873287     -4.851066      0.291956
  H     -10.179307     -3.765135      2.407134
  H      -5.199948     -6.033326      6.558214
  H      -4.941001     -4.281408      6.721997
  H      -4.583526     -5.368018      8.096710
  H      -2.789705     -6.449982      6.773621
  H      -2.350854     -4.559000      8.280967
  H      -2.462403     -3.415996      6.947238
  H      -0.691603     -6.776611      7.177723
  H       1.734340     -7.034763      6.854427
  H       3.074451     -5.669462      9.116042
  H       4.003438     -7.327273     10.711724
  H       5.870432     -8.839252     10.021315
  H       6.790589     -8.683839      7.707495
  H       5.829711     -7.053935      6.093163
  H       2.134374     -2.766964      6.404418
  H      -0.317238     -2.522875      6.644801
  N      -4.255271     -2.566584      4.990660
  H      -4.860202     -1.756605      4.840721
  H      -3.601175     -2.334701      5.737200
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.469608996093
  N      -3.362397     -3.396974      2.097118
  C      -3.148829     -4.297451      0.959334
  C      -2.991766     -5.728930      1.437092
  N      -3.996049     -6.031613      2.482018
  C      -5.350944     -6.245282      1.919388
  C      -6.412814     -5.879175      2.945661
  N      -6.063813     -4.607013      3.581644
  Mo     -4.147685     -4.179887      3.768233
  N      -3.088925     -5.372557      5.022800
  C      -2.544593     -6.569391      4.377227
  C      -3.549660     -7.129188      3.371593
  H      -2.321711     -7.354024      5.121554
  H      -1.583428     -6.353388      3.868799
  H      -4.433364     -7.497631      3.914741
  H      -3.129266     -7.963201      2.775939
  H      -7.381089     -5.823915      2.421529
  H      -6.511747     -6.686652      3.700009
  H      -5.449821     -5.576451      1.053054
  H      -5.471533     -7.287017      1.566766
  H      -2.225468     -4.025098      0.413118
  H      -3.979399     -4.217236      0.223216
  H      -2.001948     -5.835554      1.900264
  H      -3.064270     -6.450221      0.601822
  C      -4.243128     -1.057941      1.876181
  C      -3.046137     -2.000335      1.751742
  C      -1.842823     -1.448448      2.561187
  C      -0.635560     -2.332344      2.464622
  C      -0.519004     -3.425824      3.331571
  C       0.542482     -4.322445      3.230246
  C       1.515640     -4.133221      2.245570
  S       2.836569     -5.313315      2.092533
  C       4.275003     -4.389633      2.585897
  C       5.527027     -4.978109      2.329933
  C       6.697093     -4.338441      2.733045
  C       6.637712     -3.103471      3.382868
  C       5.391975     -2.518345      3.630567
  C       4.212714     -3.154880      3.243092
  C       1.421475     -3.038285      1.374322
  C       0.357173     -2.146286      1.491540
  C      -8.264818     -4.679974      4.778413
  C      -7.164437     -3.821110      4.149047
  C      -7.726342     -2.781401      3.133043
  C      -8.181383     -3.363532      1.827616
  C      -7.284325     -3.489169      0.759223
  C      -7.661903     -4.108889     -0.431106
  C      -8.965626     -4.595584     -0.585882
  S      -9.438102     -5.305127     -2.144034
  C     -10.049865     -6.916820     -1.700505
  C     -10.973508     -7.523286     -2.572186
  C     -11.444722     -8.816008     -2.316060
  C     -11.017251     -9.507512     -1.184124
  C     -10.101484     -8.897747     -0.314362
  C      -9.609918     -7.613381     -0.570105
  C      -9.886681     -4.443094      0.459251
  C      -9.490144     -3.844436      1.650574
  C      -4.562013     -5.236161      7.043957
  C      -3.136283     -5.424430      6.496726
  C      -2.163479     -4.444156      7.194550
  C      -0.690193     -4.643491      6.919422
  C      -0.090922     -5.914619      6.975053
  C       1.278491     -6.086594      6.779197
  C       2.103891     -4.973902      6.552451
  S       3.844133     -5.133733      6.220358
  C       4.400173     -6.279595      7.455380
  C       3.845746     -6.352758      8.743887
  C       4.380921     -7.230784      9.682445
  C       5.480984     -8.028319      9.358008
  C       6.039125     -7.946463      8.078428
  C       5.497408     -7.085641      7.124940
  C       1.524512     -3.700061      6.497892
  C       0.144653     -3.547854      6.665728
  H      -4.606393     -1.036801      2.911616
  H      -3.960746     -0.032545      1.589138
  H      -5.063093     -1.383329      1.221998
  H      -2.736873     -1.995063      0.689457
  H      -2.166590     -1.362389      3.610454
  H      -1.616109     -0.437109      2.189587
  H      -1.273264     -3.550795      4.110328
  H       0.636652     -5.151555      3.932317
  H       5.579652     -5.937091      1.811544
  H       7.663689     -4.806091      2.527237
  H       7.554726     -2.601967      3.690939
  H       5.330206     -1.557592      4.144153
  H       3.244695     -2.697561      3.457403
  H       2.197578     -2.883340      0.639333
  H       0.293014     -1.292649      0.812811
  H      -8.988517     -4.034096      5.294782
  H      -7.836902     -5.370549      5.517897
  H      -8.817321     -5.271677      4.035680
  H      -6.719242     -3.220900      4.958043
  H      -6.925738     -2.051811      2.940932
  H      -8.555641     -2.244445      3.621358
  H      -6.262529     -3.123811      0.880138
  H      -6.944626     -4.223881     -1.243056
  H     -11.326986     -6.974683     -3.445226
  H     -12.163526     -9.277726     -3.000671
  H     -11.396710    -10.513207     -0.979074
  H      -9.757285     -9.429607      0.571560
  H      -8.888358     -7.147804      0.107721
  H     -10.910341     -4.799798      0.335039
  H     -10.214100     -3.735643      2.459927
  H      -5.233640     -5.991354      6.606725
  H      -4.947140     -4.241832      6.775788
  H      -4.580523     -5.339481      8.141105
  H      -2.822775     -6.443837      6.790706
  H      -2.334787     -4.540527      8.286845
  H      -2.439610     -3.405786      6.942889
  H      -0.706677     -6.794761      7.172270
  H       1.714637     -7.086187      6.810757
  H       2.997214     -5.722206      9.007157
  H       3.940424     -7.283130     10.682338
  H       5.898339     -8.709760     10.098575
  H       6.894005     -8.568148      7.811599
  H       5.918257     -7.036911      6.117081
  H       2.156244     -2.827853      6.320826
  H      -0.292096     -2.547422      6.607745
  N      -4.271934     -2.556596      5.019361
  H      -4.871677     -1.745499      4.882722
  H      -3.610725     -2.333462      5.761070
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.469867125284
  N      -3.334910     -3.368250      2.110218
  C      -3.124277     -4.259866      0.965269
  C      -2.971205     -5.695785      1.432207
  N      -3.982197     -6.004855      2.469740
  C      -5.332605     -6.222743      1.896540
  C      -6.404693     -5.861239      2.914993
  N      -6.063919     -4.587891      3.555571
  Mo     -4.148410     -4.161416      3.764117
  N      -3.089176     -5.353303      5.014817
  C      -2.538539     -6.547030      4.368035
  C      -3.537154     -7.104107      3.357273
  H      -2.317838     -7.334736      5.107557
  H      -1.576453     -6.328608      3.866032
  H      -4.420808     -7.474243      3.896881
  H      -3.113038     -7.937069      2.763653
  H      -7.368486     -5.808563      2.381571
  H      -6.507760     -6.669940      3.666768
  H      -5.429386     -5.553041      1.031302
  H      -5.447346     -7.263414      1.540963
  H      -2.201281     -3.986700      0.420709
  H      -3.954445     -4.171949      0.230284
  H      -1.983137     -5.805582      1.898942
  H      -3.038550     -6.409464      0.590609
  C      -4.208976     -1.022435      1.894784
  C      -3.015387     -1.970224      1.775903
  C      -1.817634     -1.429259      2.596969
  C      -0.611930     -2.314834      2.491485
  C      -0.493978     -3.411728      3.349712
  C       0.564943     -4.311333      3.236023
  C       1.530736     -4.121592      2.247427
  S       2.848106     -5.303841      2.075551
  C       4.288270     -4.385393      2.580947
  C       5.538911     -4.974525      2.324568
  C       6.710980     -4.339262      2.738168
  C       6.654591     -3.108459      3.398713
  C       5.409838     -2.522797      3.645611
  C       4.228075     -3.154385      3.247018
  C       1.435074     -3.022366      1.385401
  C       0.374025     -2.127372      1.514953
  C      -8.271946     -4.662451      4.742719
  C      -7.171109     -3.803630      4.113876
  C      -7.736480     -2.769732      3.090616
  C      -8.196955     -3.362311      1.791772
  C      -7.304421     -3.497961      0.718767
  C      -7.683976     -4.136258     -0.463170
  C      -8.985624     -4.630678     -0.604338
  S      -9.461596     -5.371609     -2.148191
  C     -10.060498     -6.976887     -1.667634
  C     -10.992808     -7.597919     -2.514604
  C     -11.455374     -8.884515     -2.226702
  C     -11.010309     -9.555536     -1.087494
  C     -10.085516     -8.932033     -0.242723
  C      -9.602659     -7.653427     -0.530267
  C      -9.903722     -4.465568      0.443599
  C      -9.505027     -3.847930      1.626178
  C      -4.576881     -5.235233      7.020415
  C      -3.148475     -5.417414      6.484641
  C      -2.184016     -4.444696      7.197295
  C      -0.709696     -4.636016      6.928909
  C      -0.109174     -5.908194      6.957095
  C       1.260579     -6.072547      6.765328
  C       2.084545     -4.951928      6.572018
  S       3.825473     -5.103514      6.247539
  C       4.377827     -6.291477      7.450053
  C       3.814976     -6.409595      8.732538
  C       4.345591     -7.321718      9.645958
  C       5.449311     -8.107738      9.303319
  C       6.016198     -7.979821      8.030960
  C       5.479140     -7.084891      7.102293
  C       1.504417     -3.675848      6.545849
  C       0.124153     -3.530864      6.708318
  H      -4.580472     -1.001304      2.924148
  H      -3.921661      0.000372      1.612407
  H      -5.021849     -1.342011      1.234914
  H      -2.697683     -1.957700      0.718208
  H      -2.145316     -1.356013      3.645063
  H      -1.588907     -0.414138      2.240276
  H      -1.243849     -3.536841      4.128526
  H       0.662283     -5.145479      3.929152
  H       5.589254     -5.931001      1.799573
  H       7.676965     -4.807303      2.533016
  H       7.573592     -2.611150      3.716018
  H       5.350249     -1.565648      4.167265
  H       3.260590     -2.696671      3.460867
  H       2.206919     -2.866957      0.648339
  H       0.307279     -1.271069      0.843240
  H      -9.001768     -4.013949      5.249183
  H      -7.845489     -5.345759      5.491614
  H      -8.816824     -5.262891      4.000105
  H      -6.732218     -3.198032      4.922201
  H      -6.937118     -2.041697      2.890192
  H      -8.564910     -2.229931      3.578075
  H      -6.283536     -3.128227      0.830087
  H      -6.969037     -4.261812     -1.278050
  H     -11.359855     -7.065294     -3.392826
  H     -12.181472     -9.357425     -2.891446
  H     -11.383266    -10.556156     -0.857577
  H      -9.727676     -9.448134      0.648481
  H      -8.874303     -7.177086      0.127921
  H     -10.925764     -4.829087      0.329249
  H     -10.225800     -3.731846      2.438554
  H      -5.243466     -5.983135      6.564901
  H      -4.958102     -4.235241      6.763113
  H      -4.604557     -5.357191      8.114551
  H      -2.836557     -6.438510      6.773744
  H      -2.359007     -4.551509      8.284472
  H      -2.460869     -3.406528      6.953392
  H      -0.723757     -6.795541      7.128239
  H       1.697894     -7.072732      6.775049
  H       2.963600     -5.788591      9.010243
  H       3.898736     -7.409762     10.639797
  H       5.862821     -8.815854     10.024347
  H       6.874008     -8.591991      7.750537
  H       5.906320     -7.000198      6.100957
  H       2.135988     -2.797116      6.395624
  H      -0.313375     -2.528577      6.673379
  N      -4.284192     -2.543818      5.027808
  H      -4.869423     -1.721865      4.876907
  H      -3.629211     -2.327133      5.777939
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.470076277093
  N      -3.342025     -3.374754      2.126345
  C      -3.139678     -4.268913      0.981744
  C      -2.987548     -5.704196      1.450887
  N      -3.997540     -6.008971      2.490857
  C      -5.348462     -6.227334      1.918693
  C      -6.419929     -5.860343      2.936053
  N      -6.075684     -4.586144      3.574181
  Mo     -4.159267     -4.163429      3.782064
  N      -3.103594     -5.354682      5.035102
  C      -2.552758     -6.549037      4.388900
  C      -3.552628     -7.107550      3.379966
  H      -2.331729     -7.336377      5.128947
  H      -1.591026     -6.330737      3.886051
  H      -4.435895     -7.475514      3.921645
  H      -3.130466     -7.942247      2.787391
  H      -7.382947     -5.805541      2.401441
  H      -6.526475     -6.667013      3.689762
  H      -5.444598     -5.560084      1.051123
  H      -5.464087     -7.269157      1.566466
  H      -2.219257     -3.998901      0.431407
  H      -3.973602     -4.181035      0.251192
  H      -1.998763     -5.814910      1.916022
  H      -3.058120     -6.419438      0.610856
  C      -4.204872     -1.024631      1.907221
  C      -3.016365     -1.979009      1.788415
  C      -1.813581     -1.442026      2.606096
  C      -0.614107     -2.335057      2.501340
  C      -0.499050     -3.426240      3.369023
  C       0.556120     -4.330192      3.259675
  C       1.519300     -4.152687      2.262971
  S       2.830827     -5.341035      2.098669
  C       4.274686     -4.429833      2.595122
  C       5.521184     -5.028385      2.340481
  C       6.696882     -4.399920      2.750222
  C       6.647911     -3.166349      3.404800
  C       5.406859     -2.571023      3.649309
  C       4.221734     -3.195967      3.254698
  C       1.425311     -3.061005      1.389221
  C       0.369025     -2.160251      1.515903
  C      -8.290020     -4.645640      4.751771
  C      -7.181296     -3.794577      4.126311
  C      -7.735341     -2.759314      3.096814
  C      -8.183491     -3.351185      1.792639
  C      -7.277717     -3.491150      0.729685
  C      -7.644504     -4.130392     -0.456641
  C      -8.946556     -4.621179     -0.612562
  S      -9.406661     -5.365052     -2.161100
  C      -9.999572     -6.973186     -1.682380
  C     -10.928221     -7.597775     -2.531032
  C     -11.386998     -8.885695     -2.243061
  C     -10.941578     -9.554677     -1.102180
  C     -10.019965     -8.927902     -0.256088
  C      -9.541016     -7.647786     -0.543535
  C      -9.877749     -4.451218      0.424781
  C      -9.491777     -3.832773      1.612089
  C      -4.595122     -5.245743      7.036531
  C      -3.165656     -5.420427      6.504293
  C      -2.207933     -4.445021      7.219537
  C      -0.735597     -4.617023      6.942374
  C      -0.121866     -5.882084      6.946783
  C       1.245921     -6.028865      6.743650
  C       2.054813     -4.897670      6.564779
  S       3.792628     -5.027070      6.227449
  C       4.365979     -6.235390      7.399866
  C       3.826146     -6.373002      8.690599
  C       4.371567     -7.303022      9.578213
  C       5.467409     -8.087742      9.201860
  C       6.011864     -7.939936      7.921635
  C       5.460039     -7.026869      7.018498
  C       1.461263     -3.628266      6.562704
  C       0.082843     -3.500812      6.734218
  H      -4.571520     -0.994015      2.941206
  H      -3.913247     -0.003769      1.615160
  H      -5.024035     -1.346975      1.253110
  H      -2.700229     -1.971254      0.729454
  H      -2.138718     -1.363357      3.655378
  H      -1.578760     -0.429749      2.245795
  H      -1.248773     -3.545388      4.149732
  H       0.652399     -5.159041      3.961591
  H       5.565835     -5.987169      1.821098
  H       7.660028     -4.875515      2.547201
  H       7.569906     -2.674477      3.719476
  H       5.352828     -1.611750      4.166317
  H       3.257200     -2.731045      3.467167
  H       2.195777     -2.914700      0.649137
  H       0.303857     -1.308952      0.835858
  H      -9.019412     -3.991877      5.252831
  H      -7.870909     -5.329378      5.505137
  H      -8.833863     -5.245264      4.007711
  H      -6.742517     -3.189343      4.934942
  H      -6.931683     -2.033414      2.903974
  H      -8.567659     -2.217143      3.575980
  H      -6.256507     -3.124753      0.852925
  H      -6.919105     -4.259872     -1.263608
  H     -11.295706     -7.066737     -3.410311
  H     -12.110677     -9.361233     -2.908725
  H     -11.311887    -10.556176     -0.872110
  H      -9.661772     -9.442426      0.636336
  H      -8.815223     -7.168689      0.115732
  H     -10.899965     -4.811764      0.298519
  H     -10.222653     -3.712877      2.416228
  H      -5.257089     -5.994742      6.577893
  H      -4.979316     -4.246939      6.780647
  H      -4.625196     -5.371199      8.129771
  H      -2.849873     -6.440195      6.792862
  H      -2.373673     -4.561114      8.305050
  H      -2.497046     -3.410883      6.984931
  H      -0.724450     -6.777929      7.106373
  H       1.693523     -7.023734      6.733402
  H       2.980592     -5.753748      8.994681
  H       3.942407     -7.406593     10.578002
  H       5.892160     -8.810226      9.902844
  H       6.863538     -8.550979      7.614775
  H       5.869671     -6.926975      6.011086
  H       2.080970     -2.741206      6.423384
  H      -0.365521     -2.503721      6.716911
  N      -4.292887     -2.543096      5.042901
  H      -4.860498     -1.708061      4.874201
  H      -3.636759     -2.327263      5.792268
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.470213595509
  N      -3.352466     -3.378080      2.112608
  C      -3.162784     -4.267584      0.962401
  C      -2.999806     -5.703270      1.425257
  N      -3.999760     -6.013888      2.472830
  C      -5.354481     -6.235551      1.910584
  C      -6.418225     -5.874426      2.936034
  N      -6.069471     -4.603288      3.576203
  Mo     -4.153389     -4.174356      3.768968
  N      -3.092328     -5.370950      5.013879
  C      -2.540482     -6.558657      4.358499
  C      -3.545657     -7.114799      3.353778
  H      -2.312436     -7.348422      5.093171
  H      -1.581777     -6.333615      3.851846
  H      -4.424877     -7.486604      3.898990
  H      -3.126071     -7.944480      2.754488
  H      -7.384809     -5.817350      2.409124
  H      -6.520033     -6.683609      3.686714
  H      -5.458530     -5.567172      1.046158
  H      -5.468529     -7.276480      1.557191
  H      -2.251284     -3.992837      0.400219
  H      -4.007215     -4.180489      0.243528
  H      -2.007010     -5.812142      1.881748
  H      -3.076915     -6.416604      0.584630
  C      -4.218762     -1.029745      1.907271
  C      -3.029375     -1.981578      1.776743
  C      -1.820278     -1.448103      2.589755
  C      -0.620496     -2.340813      2.476966
  C      -0.498173     -3.430678      3.347971
  C       0.559601     -4.331394      3.235207
  C       1.518733     -4.153193      2.228899
  S       2.835156     -5.336437      2.064248
  C       4.270518     -4.419627      2.566161
  C       5.517764     -5.010538      2.313949
  C       6.688088     -4.378117      2.736966
  C       6.632424     -3.147730      3.400327
  C       5.389959     -2.559010      3.638980
  C       4.210820     -3.188231      3.231776
  C       1.417004     -3.063900      1.349468
  C       0.357985     -2.166076      1.480560
  C      -8.279022     -4.664596      4.760884
  C      -7.171403     -3.811955      4.136280
  C      -7.725622     -2.769174      3.114518
  C      -8.172327     -3.350355      1.805029
  C      -7.264392     -3.483963      0.743707
  C      -7.629208     -4.115806     -0.446513
  C      -8.931649     -4.604771     -0.608236
  S      -9.390143     -5.345329     -2.158526
  C      -9.997241     -6.944564     -1.673385
  C     -10.934245     -7.559847     -2.516478
  C     -11.408608     -8.837792     -2.218374
  C     -10.970170     -9.506225     -1.072958
  C     -10.039445     -8.889327     -0.233184
  C      -9.545366     -7.619128     -0.530404
  C      -9.865107     -4.439668      0.427265
  C      -9.481095     -3.829279      1.618744
  C      -4.585076     -5.277035      7.010906
  C      -3.155217     -5.447483      6.480899
  C      -2.200202     -4.477929      7.203309
  C      -0.727658     -4.650311      6.929379
  C      -0.117683     -5.917871      6.922764
  C       1.251214     -6.065911      6.726138
  C       2.064968     -4.933518      6.565547
  S       3.804403     -5.062505      6.240794
  C       4.372170     -6.234830      7.446657
  C       3.813337     -6.355891      8.727985
  C       4.355290     -7.258079      9.641334
  C       5.466623     -8.031251      9.299615
  C       6.030178     -7.899338      8.028455
  C       5.482250     -7.014347      7.099768
  C       1.474800     -3.662292      6.573021
  C       0.095306     -3.533488      6.736480
  H      -4.573220     -0.997869      2.948073
  H      -3.930807     -0.008894      1.609120
  H      -5.049168     -1.355176      1.263048
  H      -2.719990     -1.970947      0.715189
  H      -2.140437     -1.373067      3.642053
  H      -1.585965     -0.434660      2.230323
  H      -1.245693     -3.554592      4.131990
  H       0.661658     -5.157338      3.941453
  H       5.568003     -5.967427      1.788516
  H       7.652481     -4.848366      2.537877
  H       7.550454     -2.653089      3.725958
  H       5.330152     -1.602123      4.162103
  H       3.245213     -2.728860      3.440158
  H       2.185537     -2.915378      0.608829
  H       0.287497     -1.315480      0.796774
  H      -9.005556     -4.013498      5.268121
  H      -7.858396     -5.352778      5.508315
  H      -8.826479     -5.259126      4.016141
  H      -6.727401     -3.212102      4.946130
  H      -6.921615     -2.041413      2.928378
  H      -8.558108     -2.230970      3.596773
  H      -6.242875     -3.119757      0.871994
  H      -6.902022     -4.241639     -1.252061
  H     -11.297013     -7.028839     -3.398493
  H     -12.139677     -9.305584     -2.878795
  H     -11.353376    -10.499263     -0.834555
  H      -9.686828     -9.403430      0.662920
  H      -8.813470     -7.146888      0.124730
  H     -10.887441     -4.798803      0.296357
  H     -10.213556     -3.713564      2.421779
  H      -5.246409     -6.021651      6.545232
  H      -4.968770     -4.275730      6.762310
  H      -4.617452     -5.411611      8.102952
  H      -2.838354     -6.468506      6.762173
  H      -2.367099     -4.600896      8.286213
  H      -2.489799     -3.443648      6.974248
  H      -0.724261     -6.814563      7.068932
  H       1.696005     -7.062633      6.707278
  H       2.955386     -5.745953      9.005122
  H       3.910935     -7.349270     10.634245
  H       5.888330     -8.732021     10.020441
  H       6.894086     -8.501109      7.748238
  H       5.907283     -6.927153      6.098504
  H       2.098039     -2.774240      6.449397
  H      -0.350366     -2.534834      6.726735
  N      -4.285689     -2.559775      5.035735
  H      -4.830340     -1.711175      4.850959
  H      -3.624527     -2.345700      5.780560
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.470478696455
  N      -3.359653     -3.360905      2.094225
  C      -3.180995     -4.246303      0.940509
  C      -3.014875     -5.683499      1.396426
  N      -4.012214     -5.998061      2.445978
  C      -5.368084     -6.217433      1.885486
  C      -6.429010     -5.859886      2.913844
  N      -6.073739     -4.597111      3.564125
  Mo     -4.157091     -4.166365      3.750941
  N      -3.109668     -5.377538      4.991186
  C      -2.554205     -6.557618      4.326236
  C      -3.557348     -7.105884      3.317885
  H      -2.323995     -7.352311      5.054868
  H      -1.595715     -6.324864      3.823062
  H      -4.437272     -7.479724      3.858407
  H      -3.139042     -7.929673      2.711180
  H      -7.396089     -5.791692      2.389256
  H      -6.535580     -6.673533      3.658096
  H      -5.472293     -5.546342      1.024048
  H      -5.479241     -7.257072      1.528888
  H      -2.275847     -3.969473      0.370644
  H      -4.031964     -4.156898      0.230597
  H      -2.021432     -5.795779      1.851138
  H      -3.097179     -6.394473      0.554181
  C      -4.212232     -1.009397      1.891281
  C      -3.025183     -1.964792      1.768445
  C      -1.825109     -1.441811      2.598022
  C      -0.625391     -2.335055      2.492142
  C      -0.507056     -3.428081      3.357117
  C       0.549491     -4.329817      3.251934
  C       1.517885     -4.147290      2.259435
  S       2.830233     -5.335301      2.101013
  C       4.270796     -4.430805      2.599816
  C       5.512188     -5.034319      2.349687
  C       6.686138     -4.410104      2.763713
  C       6.640725     -3.175379      3.417734
  C       5.404641     -2.574860      3.656966
  C       4.222551     -3.196321      3.258737
  C       1.421537     -3.054651      1.383753
  C       0.361572     -2.157267      1.507966
  C      -8.278398     -4.658442      4.754726
  C      -7.171065     -3.804612      4.132531
  C      -7.722997     -2.756750      3.117380
  C      -8.171726     -3.334186      1.808279
  C      -7.265348     -3.471430      0.748116
  C      -7.632383     -4.104728     -0.439419
  C      -8.934261     -4.593984     -0.598850
  S      -9.394344     -5.353889     -2.137945
  C      -9.955216     -6.960191     -1.627843
  C     -10.874520     -7.616033     -2.461187
  C     -11.317561     -8.897160     -2.138093
  C     -10.864976     -9.529286     -0.977614
  C      -9.950853     -8.872539     -0.148378
  C      -9.488371     -7.598592     -0.470203
  C      -9.865889     -4.424698      0.435757
  C      -9.480564     -3.811936      1.624225
  C      -4.606651     -5.290796      6.985843
  C      -3.175710     -5.460767      6.458657
  C      -2.224470     -4.490248      7.185041
  C      -0.750483     -4.655343      6.913849
  C      -0.135838     -5.919665      6.896353
  C       1.234776     -6.060540      6.703099
  C       2.046205     -4.923883      6.559819
  S       3.786834     -5.043411      6.240469
  C       4.355313     -6.230031      7.430594
  C       3.803556     -6.361905      8.712009
  C       4.345708     -7.279139      9.609734
  C       5.450493     -8.058045      9.252373
  C       6.007751     -7.915660      7.980997
  C       5.460281     -7.015079      7.067688
  C       1.450900     -3.656961      6.578091
  C       0.069974     -3.534980      6.735073
  H      -4.576450     -0.982913      2.925144
  H      -3.921859      0.011091      1.604610
  H      -5.037387     -1.325939      1.240201
  H      -2.703783     -1.952074      0.711643
  H      -2.157056     -1.375295      3.646182
  H      -1.584835     -0.425301      2.250460
  H      -1.259753     -3.559442      4.130638
  H       0.643521     -5.158172      3.954690
  H       5.554460     -5.993543      1.829856
  H       7.645299     -4.889520      2.564012
  H       7.561101     -2.686057      3.734335
  H       5.352357     -1.614175      4.172441
  H       3.262074     -2.727077      3.466013
  H       2.194434     -2.906529      0.646060
  H       0.295206     -1.304869      0.825365
  H      -9.002409     -4.010684      5.268450
  H      -7.856893     -5.351808      5.495595
  H      -8.829809     -5.247276      4.008802
  H      -6.720815     -3.210722      4.943087
  H      -6.917392     -2.030547      2.933636
  H      -8.552923     -2.217490      3.601434
  H      -6.243445     -3.109942      0.876170
  H      -6.907019     -4.234413     -1.244073
  H     -11.249517     -7.113296     -3.354680
  H     -12.036150     -9.396226     -2.790385
  H     -11.224858    -10.524512     -0.719336
  H      -9.587323     -9.357859      0.759786
  H      -8.770097     -7.094107      0.177633
  H     -10.887657     -4.784508      0.306500
  H     -10.211165     -3.693898      2.427294
  H      -5.269904     -6.032627      6.518038
  H      -4.988679     -4.289110      6.740755
  H      -4.641961     -5.428145      8.077159
  H      -2.859169     -6.482991      6.735780
  H      -2.392476     -4.616756      8.268999
  H      -2.519631     -3.456377      6.957669
  H      -0.740222     -6.819505      7.029670
  H       1.682993     -7.054904      6.672253
  H       2.949723     -5.748775      9.001912
  H       3.905892     -7.378905     10.603354
  H       5.871458     -8.771630      9.961058
  H       6.866793     -8.522005      7.687451
  H       5.881330     -6.920590      6.065116
  H       2.070967     -2.765779      6.467333
  H      -0.379818     -2.539326      6.731872
  N      -4.293431     -2.562860      5.027693
  H      -4.801209     -1.697082      4.819615
  H      -3.631750     -2.357997      5.776559
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.470552324402
  N      -3.372998     -3.356501      2.082766
  C      -3.209193     -4.252520      0.935747
  C      -3.039147     -5.685402      1.404622
  N      -4.032727     -5.989062      2.461614
  C      -5.388997     -6.219777      1.905014
  C      -6.449219     -5.849621      2.930729
  N      -6.091174     -4.580299      3.570730
  Mo     -4.174472     -4.144823      3.749334
  N      -3.125483     -5.341860      5.003212
  C      -2.567995     -6.526890      4.345943
  C      -3.573279     -7.089286      3.344700
  H      -2.332205     -7.315817      5.082441
  H      -1.612355     -6.293058      3.837563
  H      -4.450848     -7.458567      3.893180
  H      -3.157066     -7.919909      2.744571
  H      -7.416448     -5.783471      2.404231
  H      -6.558016     -6.656347      3.683606
  H      -5.496248     -5.559682      1.033644
  H      -5.496314     -7.265750      1.562298
  H      -2.312037     -3.981424      0.350586
  H      -4.068751     -4.171373      0.236302
  H      -2.043924     -5.793240      1.856780
  H      -3.125829     -6.405109      0.569621
  C      -4.217424     -1.003586      1.847890
  C      -3.032789     -1.964013      1.743685
  C      -1.836611     -1.435693      2.576454
  C      -0.636338     -2.328540      2.479287
  C      -0.512164     -3.413191      3.357454
  C       0.544338     -4.313808      3.259205
  C       1.508885     -4.137607      2.262865
  S       2.821109     -5.325652      2.113668
  C       4.262755     -4.425740      2.619092
  C       5.502897     -5.036689      2.377345
  C       6.677269     -4.414887      2.790079
  C       6.634336     -3.175730      3.436298
  C       5.400067     -2.568721      3.669319
  C       4.217229     -3.187356      3.271385
  C       1.407643     -3.053461      1.374785
  C       0.346686     -2.157541      1.490762
  C      -8.295164     -4.630488      4.762966
  C      -7.186394     -3.782289      4.136539
  C      -7.736439     -2.735956      3.118451
  C      -8.180192     -3.316141      1.809483
  C      -7.271419     -3.449822      0.751250
  C      -7.632755     -4.087202     -0.435766
  C      -8.930551     -4.585546     -0.595599
  S      -9.384343     -5.363990     -2.127349
  C      -9.873597     -6.988244     -1.600226
  C     -10.769457     -7.691322     -2.421553
  C     -11.158379     -8.985384     -2.081549
  C     -10.674321     -9.584335     -0.916330
  C      -9.782631     -8.880954     -0.099763
  C      -9.374356     -7.593100     -0.438224
  C      -9.865264     -4.418340      0.436347
  C      -9.486182     -3.800162      1.623859
  C      -4.622825     -5.237526      7.000039
  C      -3.192247     -5.414662      6.473620
  C      -2.239410     -4.437338      7.192068
  C      -0.763894     -4.608959      6.924979
  C      -0.153632     -5.874463      6.905171
  C       1.218497     -6.018959      6.717189
  C       2.035852     -4.885034      6.584268
  S       3.778852     -5.010530      6.273795
  C       4.331979     -6.274587      7.398007
  C       3.749184     -6.506387      8.649801
  C       4.279022     -7.484429      9.495677
  C       5.401704     -8.225481      9.117736
  C       5.989990     -7.983406      7.877526
  C       5.455683     -7.021299      7.015117
  C       1.445038     -3.617438      6.605750
  C       0.062725     -3.491539      6.755168
  H      -4.583495     -0.959800      2.882241
  H      -3.925313      0.014400      1.543991
  H      -5.042636     -1.330955      1.200163
  H      -2.704803     -1.963027      0.688081
  H      -2.172196     -1.366790      3.622896
  H      -1.594594     -0.419111      2.226905
  H      -1.261429     -3.541707      4.135268
  H       0.641843     -5.135916      3.971038
  H       5.543291     -5.999205      1.863353
  H       7.634949     -4.899431      2.595287
  H       7.555095     -2.688095      3.751168
  H       5.349515     -1.604585      4.178661
  H       3.258117     -2.712398      3.472862
  H       2.178057     -2.911568      0.634097
  H       0.276007     -1.311808      0.797989
  H      -9.018261     -3.978371      5.272959
  H      -7.874882     -5.320750      5.508040
  H      -8.847422     -5.222889      4.020027
  H      -6.732885     -3.186475      4.943427
  H      -6.931041     -2.009554      2.936379
  H      -8.568122     -2.196503      3.599371
  H      -6.252389     -3.081839      0.880840
  H      -6.905881     -4.214746     -1.239119
  H     -11.169148     -7.215157     -3.318851
  H     -11.859700     -9.521456     -2.724211
  H     -10.992651    -10.590090     -0.645007
  H      -9.394579     -9.340002      0.811877
  H      -8.673427     -7.051671      0.199906
  H     -10.884137     -4.785111      0.305700
  H     -10.218781     -3.683806      2.425228
  H      -5.289574     -5.978155      6.536018
  H      -5.000413     -4.236936      6.752025
  H      -4.659152     -5.370950      8.090847
  H      -2.879232     -6.436063      6.758985
  H      -2.411516     -4.551465      8.280034
  H      -2.530647     -3.402825      6.952162
  H      -0.762199     -6.772243      7.031689
  H       1.663461     -7.013925      6.682694
  H       2.880545     -5.924095      8.956676
  H       3.815177     -7.662021     10.464664
  H       5.812135     -8.987544      9.786098
  H       6.863399     -8.559558      7.567850
  H       5.901368     -6.849337      6.036632
  H       2.069540     -2.728560      6.503115
  H      -0.383661     -2.495066      6.754222
  N      -4.314833     -2.528532      5.011188
  H      -4.789180     -1.651382      4.772943
  H      -3.651368     -2.320674      5.758329
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.470870426471
  N      -3.393447     -3.336214      2.082669
  C      -3.252391     -4.225210      0.927378
  C      -3.084261     -5.662301      1.384058
  N      -4.071719     -5.968469      2.446991
  C      -5.431582     -6.196128      1.897461
  C      -6.485471     -5.825333      2.929498
  N      -6.116570     -4.561788      3.574712
  Mo     -4.197835     -4.133430      3.744708
  N      -3.152020     -5.342189      4.988008
  C      -2.597312     -6.521175      4.318040
  C      -3.609419     -7.075442      3.319853
  H      -2.356674     -7.315523      5.046461
  H      -1.645095     -6.282324      3.806036
  H      -4.484450     -7.445346      3.872144
  H      -3.199292     -7.903170      2.711902
  H      -7.454065     -5.749785      2.406842
  H      -6.597746     -6.634937      3.678514
  H      -5.542309     -5.534805      1.027961
  H      -5.541382     -7.241166      1.553887
  H      -2.363534     -3.955681      0.329210
  H      -4.122268     -4.135899      0.241837
  H      -2.086133     -5.777391      1.827856
  H      -3.181308     -6.375663      0.545127
  C      -4.216106     -0.974006      1.857274
  C      -3.039815     -1.945111      1.753719
  C      -1.843220     -1.435346      2.596453
  C      -0.647447     -2.333684      2.487416
  C      -0.521514     -3.422198      3.357924
  C       0.530413     -4.328119      3.245684
  C       1.489145     -4.151591      2.243976
  S       2.793184     -5.346874      2.071901
  C       4.242485     -4.462288      2.587483
  C       5.477418     -5.088917      2.356148
  C       6.658112     -4.479556      2.773707
  C       6.627178     -3.237727      3.415386
  C       5.398143     -2.615379      3.638734
  C       4.208506     -3.220808      3.234682
  C       1.387175     -3.061415      1.365986
  C       0.330620     -2.161634      1.495256
  C      -8.318850     -4.600606      4.771004
  C      -7.205043     -3.757765      4.146666
  C      -7.749710     -2.701513      3.134978
  C      -8.194485     -3.274276      1.823855
  C      -7.284293     -3.405309      0.765984
  C      -7.642727     -4.043529     -0.421252
  C      -8.938503     -4.546276     -0.580518
  S      -9.389295     -5.343809     -2.103221
  C      -9.774960     -6.991884     -1.560549
  C     -10.639013     -7.754773     -2.363622
  C     -10.947659     -9.067615     -2.008274
  C     -10.414166     -9.626893     -0.845925
  C      -9.553363     -8.864132     -0.048261
  C      -9.225408     -7.556206     -0.401837
  C      -9.876087     -4.377904      0.449510
  C      -9.500407     -3.757549      1.636767
  C      -4.648182     -5.252349      6.986592
  C      -3.218765     -5.429899      6.456983
  C      -2.262775     -4.461872      7.183025
  C      -0.787320     -4.631894      6.913640
  C      -0.176553     -5.895930      6.874749
  C       1.195826     -6.036097      6.686237
  C       2.012422     -4.900606      6.570530
  S       3.755313     -5.021681      6.257516
  C       4.312638     -6.278709      7.385951
  C       3.733082     -6.504533      8.641353
  C       4.267653     -7.477151      9.489548
  C       5.391622     -8.218784      9.110354
  C       5.976675     -7.982712      7.866079
  C       5.438185     -7.025977      7.001555
  C       1.421102     -3.634742      6.611218
  C       0.038967     -3.512052      6.762560
  H      -4.583330     -0.925237      2.890877
  H      -3.915889      0.040884      1.552606
  H      -5.044384     -1.294553      1.210730
  H      -2.705772     -1.940489      0.700302
  H      -2.180278     -1.380076      3.643287
  H      -1.594539     -0.415445      2.262346
  H      -1.267431     -3.553441      4.139641
  H       0.628101     -5.155294      3.949360
  H       5.508538     -6.053677      1.845979
  H       7.611417     -4.976064      2.586419
  H       7.553297     -2.760184      3.734361
  H       5.356854     -1.649238      4.144627
  H       3.253568     -2.733621      3.428456
  H       2.154666     -2.918676      0.624278
  H       0.259336     -1.311809      0.810375
  H      -9.037424     -3.945550      5.283666
  H      -7.902701     -5.296115      5.513686
  H      -8.875485     -5.187223      4.026784
  H      -6.744140     -3.169576      4.954840
  H      -6.940966     -1.977765      2.957371
  H      -8.579137     -2.160815      3.618546
  H      -6.266121     -3.035788      0.897070
  H      -6.914319     -4.171401     -1.224065
  H     -11.077096     -7.310880     -3.259005
  H     -11.625013     -9.650790     -2.636755
  H     -10.670313    -10.648297     -0.563052
  H      -9.126792     -9.291612      0.860559
  H      -8.547907     -6.968232      0.221466
  H     -10.893731     -4.747749      0.317793
  H     -10.234346     -3.641493      2.437517
  H      -5.319113     -5.982700      6.512348
  H      -5.021684     -4.245939      6.753660
  H      -4.683946     -5.401750      8.075785
  H      -2.908862     -6.455078      6.731609
  H      -2.433836     -4.582725      8.269821
  H      -2.552591     -3.425483      6.950500
  H      -0.784204     -6.795416      6.987140
  H       1.641634     -7.029108      6.636601
  H       2.863481     -5.921876      8.949718
  H       3.806247     -7.649825     10.461908
  H       5.805569     -8.976545      9.780480
  H       6.851385     -8.558792      7.555237
  H       5.882182     -6.858553      6.020083
  H       2.045125     -2.744667      6.522621
  H      -0.408129     -2.516554      6.777204
  N      -4.329086     -2.525389      5.019462
  H      -4.766813     -1.636308      4.770007
  H      -3.658745     -2.329095      5.763662
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.471086759071
  N      -3.406629     -3.309304      2.079279
  C      -3.276729     -4.192175      0.919146
  C      -3.112449     -5.632744      1.366260
  N      -4.098556     -5.941770      2.430468
  C      -5.459756     -6.165954      1.883089
  C      -6.511000     -5.795799      2.918596
  N      -6.136088     -4.537313      3.570143
  Mo     -4.216067     -4.113667      3.738119
  N      -3.178014     -5.334260      4.973840
  C      -2.622514     -6.506905      4.293764
  C      -3.635745     -7.055034      3.294708
  H      -2.377948     -7.305809      5.015140
  H      -1.672819     -6.262050      3.781289
  H      -4.509628     -7.428031      3.846166
  H      -3.226689     -7.878792      2.680673
  H      -7.479688     -5.712585      2.397238
  H      -6.626803     -6.608589      3.663471
  H      -5.571573     -5.503295      1.015059
  H      -5.570999     -7.209937      1.537910
  H      -2.391096     -3.923402      0.316599
  H      -4.149708     -4.096298      0.239127
  H      -2.113484     -5.753865      1.806885
  H      -3.214227     -6.340461      0.523278
  C      -4.205900     -0.937563      1.860016
  C      -3.038215     -1.919961      1.761463
  C      -1.843704     -1.428516      2.616064
  C      -0.654222     -2.334156      2.499408
  C      -0.529083     -3.423885      3.367388
  C       0.519317     -4.333415      3.249969
  C       1.474078     -4.159637      2.244182
  S       2.772687     -5.359538      2.065517
  C       4.228399     -4.487155      2.586435
  C       5.459272     -5.131163      2.368862
  C       6.645563     -4.532357      2.785822
  C       6.624706     -3.284020      3.414184
  C       5.399800     -2.644756      3.625374
  C       4.204224     -3.239290      3.221426
  C       1.371566     -3.069107      1.366905
  C       0.319596     -2.165342      1.502448
  C      -8.336691     -4.571313      4.769481
  C      -7.221501     -3.730411      4.145269
  C      -7.766287     -2.670605      3.136768
  C      -8.217050     -3.242663      1.827617
  C      -7.311018     -3.372489      0.765860
  C      -7.671206     -4.016339     -0.418042
  C      -8.964036     -4.527607     -0.568936
  S      -9.417398     -5.349110     -2.078439
  C      -9.712269     -7.011277     -1.518369
  C     -10.545676     -7.823962     -2.304906
  C     -10.784552     -9.147736     -1.934505
  C     -10.210506     -9.670106     -0.773628
  C      -9.379350     -8.858403      0.006885
  C      -9.121483     -7.538152     -0.361477
  C      -9.899084     -4.357539      0.463464
  C      -9.522411     -3.729483      1.646737
  C      -4.675650     -5.250498      6.972795
  C      -3.247671     -5.437225      6.441075
  C      -2.280675     -4.489041      7.179689
  C      -0.806109     -4.665312      6.903316
  C      -0.205386     -5.935824      6.820318
  C       1.165903     -6.082269      6.619818
  C       1.991603     -4.948543      6.536367
  S       3.732987     -5.076102      6.204723
  C       4.300737     -6.306890      7.352288
  C       3.715999     -6.525677      8.607792
  C       4.262678     -7.473161      9.472957
  C       5.403653     -8.195833      9.110928
  C       5.993374     -7.966800      7.865832
  C       5.443099     -7.035818      6.984297
  C       1.410491     -3.675685      6.624267
  C       0.029213     -3.545424      6.787074
  H      -4.579491     -0.884781      2.890361
  H      -3.895768      0.074179      1.558155
  H      -5.033208     -1.248859      1.210145
  H      -2.694620     -1.912421      0.711288
  H      -2.184323     -1.383357      3.662315
  H      -1.586010     -0.406950      2.295613
  H      -1.273916     -3.556429      4.150026
  H       0.616652     -5.161830      3.952603
  H       5.482554     -6.101058      1.869246
  H       7.595573     -5.042567      2.608979
  H       7.555462     -2.814811      3.732728
  H       5.366539     -1.673496      4.121208
  H       3.252660     -2.738576      3.405643
  H       2.136872     -2.928515      0.623697
  H       0.248454     -1.314751      0.819434
  H      -9.053235     -3.914690      5.283807
  H      -7.921514     -5.268982      5.511273
  H      -8.895895     -5.156116      4.025190
  H      -6.756454     -3.145870      4.953546
  H      -6.956368     -1.948940      2.957310
  H      -8.592385     -2.127892      3.624138
  H      -6.294623     -2.997319      0.891714
  H      -6.945903     -4.143820     -1.223809
  H     -11.015099     -7.410810     -3.199565
  H     -11.438977     -9.769719     -2.550195
  H     -10.412310    -10.701111     -0.479490
  H      -8.921143     -9.256432      0.914089
  H      -8.466713     -6.912217      0.248672
  H     -10.915018     -4.733407      0.336713
  H     -10.253770     -3.612734      2.449849
  H      -5.355265     -5.966481      6.487087
  H      -5.038616     -4.235312      6.755742
  H      -4.712572     -5.415636      8.060134
  H      -2.947982     -6.469189      6.701774
  H      -2.449464     -4.625246      8.262925
  H      -2.563033     -3.447245      6.965398
  H      -0.820403     -6.835332      6.904136
  H       1.603850     -7.079586      6.533124
  H       2.833715     -5.956881      8.903644
  H       3.797365     -7.639831     10.445885
  H       5.827487     -8.933152      9.794443
  H       6.881824     -8.527147      7.568401
  H       5.891921     -6.873323      6.002623
  H       2.041977     -2.786737      6.561434
  H      -0.410316     -2.544496      6.838018
  N      -4.344289     -2.511330      5.022590
  H      -4.742964     -1.608992      4.757365
  H      -3.673671     -2.329671      5.771554
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.471275242418
  N      -3.410054     -3.296884      2.064026
  C      -3.288087     -4.171864      0.897960
  C      -3.125700     -5.616695      1.333835
  N      -4.106691     -5.931352      2.401981
  C      -5.471586     -6.152142      1.862278
  C      -6.515645     -5.785287      2.906500
  N      -6.133877     -4.531827      3.563023
  Mo     -4.213339     -4.110820      3.719150
  N      -3.178937     -5.341066      4.945571
  C      -2.622085     -6.506422      4.254175
  C      -3.638908     -7.050218      3.256133
  H      -2.369719     -7.309057      4.966707
  H      -1.677054     -6.254156      3.737492
  H      -4.509024     -7.429804      3.808982
  H      -3.229445     -7.868542      2.635516
  H      -7.486881     -5.697133      2.392374
  H      -6.628609     -6.602334      3.646511
  H      -5.589390     -5.488030      0.997245
  H      -5.587370     -7.194152      1.515219
  H      -2.404944     -3.902156      0.292640
  H      -4.163221     -4.069913      0.221423
  H      -2.124224     -5.742340      1.767313
  H      -3.232564     -6.317165      0.485944
  C      -4.193034     -0.918158      1.854048
  C      -3.030829     -1.908185      1.760186
  C      -1.839654     -1.435907      2.629242
  C      -0.652287     -2.344608      2.497323
  C      -0.521516     -3.440135      3.355868
  C       0.526630     -4.349925      3.219284
  C       1.473027     -4.169924      2.204870
  S       2.771860     -5.368308      2.002088
  C       4.224234     -4.500913      2.542721
  C       5.453444     -5.152150      2.343270
  C       6.638639     -4.559899      2.782012
  C       6.617869     -3.310801      3.412204
  C       5.394013     -2.663305      3.601955
  C       4.199184     -3.250795      3.175980
  C       1.364533     -3.072326      1.338202
  C       0.313395     -2.169189      1.491816
  C      -8.322453     -4.574712      4.783368
  C      -7.214126     -3.728861      4.153125
  C      -7.773046     -2.659901      3.161795
  C      -8.251984     -3.220349      1.857830
  C      -7.369558     -3.335885      0.776988
  C      -7.753016     -3.969065     -0.403476
  C      -9.045293     -4.486294     -0.530309
  S      -9.530132     -5.308245     -2.028454
  C      -9.723143     -6.992702     -1.482716
  C     -10.523564     -7.841686     -2.265006
  C     -10.682873     -9.183261     -1.907912
  C     -10.059796     -9.689807     -0.765146
  C      -9.261116     -8.842419      0.010773
  C      -9.083545     -7.502674     -0.343975
  C      -9.958629     -4.328467      0.520590
  C      -9.559819     -3.707811      1.699487
  C      -4.681629     -5.268501      6.936774
  C      -3.253512     -5.458198      6.410270
  C      -2.287298     -4.520179      7.159642
  C      -0.812534     -4.699936      6.890820
  C      -0.214039     -5.968483      6.810304
  C       1.157725     -6.114874      6.618264
  C       1.984342     -4.984026      6.537114
  S       3.725328     -5.110629      6.208897
  C       4.291097     -6.309686      7.386489
  C       3.706311     -6.493107      8.647912
  C       4.252662     -7.416549      9.536349
  C       5.392413     -8.150399      9.190546
  C       5.981269     -7.957526      7.937848
  C       5.431984     -7.050637      7.033746
  C       1.405904     -3.713239      6.623402
  C       0.024816     -3.582609      6.781186
  H      -4.574723     -0.863779      2.879334
  H      -3.874421      0.089900      1.556977
  H      -5.017646     -1.219791      1.198537
  H      -2.676589     -1.892659      0.713900
  H      -2.183623     -1.408619      3.675253
  H      -1.576439     -0.410050      2.327939
  H      -1.261327     -3.579430      4.143624
  H       0.629765     -5.184082      3.913022
  H       5.476789     -6.123838      1.843968
  H       7.587966     -5.076779      2.622259
  H       7.548314     -2.847614      3.749569
  H       5.361057     -1.691214      4.098667
  H       3.248299     -2.743847      3.344122
  H       2.125872     -2.924628      0.594580
  H       0.237441     -1.313175      0.817077
  H      -9.032185     -3.921089      5.309885
  H      -7.900068     -5.277471      5.515499
  H      -8.890511     -5.154472      4.041954
  H      -6.739791     -3.151070      4.961263
  H      -6.964365     -1.939276      2.972905
  H      -8.586910     -2.118958      3.669432
  H      -6.353620     -2.955086      0.884438
  H      -7.046728     -4.082497     -1.224767
  H     -11.029826     -7.444084     -3.146557
  H     -11.312458     -9.833244     -2.520589
  H     -10.198752    -10.736130     -0.482200
  H      -8.764978     -9.226818      0.903472
  H      -8.453737     -6.849927      0.262998
  H     -10.975122     -4.707245      0.410797
  H     -10.274428     -3.599028      2.516691
  H      -5.361815     -5.975903      6.441924
  H      -5.037315     -4.249250      6.727036
  H      -4.724680     -5.443279      8.022253
  H      -2.958906     -6.493330      6.663826
  H      -2.461800     -4.660178      8.241152
  H      -2.563927     -3.476596      6.947950
  H      -0.830443     -6.865614      6.890987
  H       1.595285     -7.110185      6.535149
  H       2.825033     -5.915757      8.931136
  H       3.787359     -7.554999     10.514918
  H       5.816293     -8.868597      9.891621
  H       6.868783     -8.526606      7.652547
  H       5.880708     -6.916457      6.046234
  H       2.039144     -2.826904      6.562863
  H      -0.413730     -2.583461      6.831725
  N      -4.331746     -2.510833      5.012944
  H      -4.682342     -1.593041      4.732275
  H      -3.666864     -2.353471      5.773804
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.471516169949
  N      -3.447476     -3.264924      2.051036
  C      -3.343753     -4.135158      0.879256
  C      -3.187771     -5.583900      1.305441
  N      -4.157989     -5.899301      2.383271
  C      -5.530042     -6.111488      1.860409
  C      -6.558658     -5.741249      2.918470
  N      -6.161680     -4.491284      3.572299
  Mo     -4.239297     -4.082951      3.709234
  N      -3.214185     -5.329254      4.925536
  C      -2.661946     -6.488397      4.220591
  C      -3.686768     -7.024845      3.225877
  H      -2.402838     -7.295014      4.924829
  H      -1.721604     -6.230328      3.696874
  H      -4.554094     -7.408701      3.781695
  H      -3.281842     -7.838046      2.595385
  H      -7.534666     -5.645616      2.416324
  H      -6.668376     -6.559428      3.658064
  H      -5.654284     -5.446822      0.997313
  H      -5.656820     -7.152323      1.514377
  H      -2.463664     -3.869266      0.266244
  H      -4.225169     -4.023814      0.210493
  H      -2.182493     -5.718799      1.726298
  H      -3.308833     -6.278555      0.455063
  C      -4.202666     -0.878720      1.848034
  C      -3.049314     -1.879781      1.759175
  C      -1.860079     -1.428456      2.642486
  C      -0.677016     -2.342620      2.501741
  C      -0.547669     -3.444411      3.350025
  C       0.496852     -4.358082      3.198255
  C       1.442452     -4.172841      2.184045
  S       2.736938     -5.374401      1.964153
  C       4.189536     -4.518656      2.522510
  C       5.414506     -5.182112      2.340613
  C       6.599785     -4.599373      2.792431
  C       6.583479     -3.347928      3.418270
  C       5.363899     -2.688271      3.590106
  C       4.168777     -3.265813      3.150428
  C       1.336631     -3.066610      1.330981
  C       0.288009     -2.162073      1.496137
  C      -8.346669     -4.502746      4.799917
  C      -7.232104     -3.672393      4.160344
  C      -7.782780     -2.604882      3.161384
  C      -8.260994     -3.174378      1.860208
  C      -7.372249     -3.304189      0.783177
  C      -7.747824     -3.958380     -0.390325
  C      -9.038613     -4.482144     -0.513312
  S      -9.513278     -5.352527     -1.990092
  C      -9.576304     -7.037060     -1.413420
  C     -10.327941     -7.953863     -2.166880
  C     -10.389946     -9.295298     -1.781994
  C      -9.715390     -9.736567     -0.641077
  C      -8.965055     -8.821955      0.105707
  C      -8.885992     -7.480317     -0.275897
  C      -9.959523     -4.306071      0.530676
  C      -9.569227     -3.662963      1.702434
  C      -4.713547     -5.255597      6.920399
  C      -3.287610     -5.458359      6.390020
  C      -2.309715     -4.535927      7.146717
  C      -0.836168     -4.724520      6.874583
  C      -0.246300     -5.995835      6.777780
  C       1.124976     -6.148743      6.584741
  C       1.959211     -5.022678      6.518491
  S       3.699734     -5.153410      6.187337
  C       4.264774     -6.362105      7.354613
  C       3.672088     -6.567909      8.608554
  C       4.219677     -7.498396      9.488804
  C       5.368095     -8.217025      9.142601
  C       5.964594     -8.002003      7.897113
  C       5.414535     -7.088099      7.001020
  C       1.389308     -3.749596      6.621029
  C       0.008894     -3.611900      6.780197
  H      -4.589520     -0.816786      2.872594
  H      -3.872298      0.125677      1.549964
  H      -5.029590     -1.173109      1.189673
  H      -2.684657     -1.861437      0.715713
  H      -2.209117     -1.414617      3.687588
  H      -1.587688     -0.400329      2.357918
  H      -1.284835     -3.588619      4.142475
  H       0.597249     -5.198922      3.881384
  H       5.434477     -6.156180      1.845332
  H       7.545669     -5.125955      2.646746
  H       7.513979     -2.892162      3.766004
  H       5.334668     -1.713689      4.082535
  H       3.220808     -2.748821      3.303720
  H       2.098135     -2.913986      0.589416
  H       0.214277     -1.299946      0.831297
  H      -9.048023     -3.838133      5.324766
  H      -7.929181     -5.205538      5.535810
  H      -8.923015     -5.081658      4.064276
  H      -6.748318     -3.093796      4.962095
  H      -6.968607     -1.890911      2.968986
  H      -8.594399     -2.054752      3.664881
  H      -6.356500     -2.920139      0.890086
  H      -7.035571     -4.085270     -1.207992
  H     -10.873844     -7.609821     -3.047284
  H     -10.983342     -9.997830     -2.371724
  H      -9.778289    -10.783699     -0.336633
  H      -8.430163     -9.153779      0.997328
  H      -8.294413     -6.774774      0.310781
  H     -10.974638     -4.690706      0.421563
  H     -10.288656     -3.541842      2.515561
  H      -5.403454     -5.951544      6.421794
  H      -5.058675     -4.230565      6.719483
  H      -4.756860     -5.436370      8.005640
  H      -3.004003     -6.499125      6.633381
  H      -2.484604     -4.683864      8.227621
  H      -2.577199     -3.487392      6.946077
  H      -0.869028     -6.889219      6.846877
  H       1.556591     -7.145532      6.489543
  H       2.783725     -6.003014      8.892758
  H       3.747553     -7.654132     10.461428
  H       5.793243     -8.940825      9.837036
  H       6.859235     -8.558642      7.611072
  H       5.869973     -6.937003      6.019211
  H       2.028823     -2.867190      6.571400
  H      -0.423764     -2.611054      6.844140
  N      -4.333627     -2.486128      5.008788
  H      -4.645672     -1.558927      4.725491
  H      -3.674191     -2.355565      5.778766
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.471776265241
  N      -3.464293     -3.251609      2.027153
  C      -3.370520     -4.124815      0.856968
  C      -3.215495     -5.572665      1.286051
  N      -4.176322     -5.884613      2.372414
  C      -5.553104     -6.095972      1.862782
  C      -6.571763     -5.719318      2.928946
  N      -6.169186     -4.465208      3.572700
  Mo     -4.246747     -4.060264      3.696044
  N      -3.227582     -5.311256      4.913460
  C      -2.671821     -6.466872      4.206254
  C      -3.697744     -7.008550      3.214069
  H      -2.404021     -7.272137      4.909655
  H      -1.736377     -6.201854      3.677561
  H      -4.561589     -7.398489      3.771846
  H      -3.290314     -7.819303      2.581487
  H      -7.552901     -5.626296      2.435378
  H      -6.673207     -6.534288      3.673977
  H      -5.684145     -5.435985      0.996247
  H      -5.686461     -7.138869      1.523520
  H      -2.491724     -3.863384      0.238593
  H      -4.255417     -4.012699      0.191493
  H      -2.206692     -5.709292      1.697780
  H      -3.345048     -6.268707      0.437738
  C      -4.198882     -0.862382      1.807234
  C      -3.051031     -1.871249      1.736611
  C      -1.866993     -1.427911      2.631892
  C      -0.686867     -2.347128      2.497359
  C      -0.557980     -3.447280      3.350402
  C       0.487444     -4.359261      3.204496
  C       1.433292     -4.175651      2.192798
  S       2.728016     -5.377187      1.981995
  C       4.180209     -4.524283      2.548296
  C       5.402868     -5.194301      2.376496
  C       6.587332     -4.613519      2.829383
  C       6.572980     -3.358273      3.447844
  C       5.356314     -2.693014      3.611290
  C       4.161515     -3.267958      3.169372
  C       1.327517     -3.072641      1.334503
  C       0.278670     -2.168650      1.493560
  C      -8.347716     -4.457518      4.812803
  C      -7.234107     -3.637456      4.158155
  C      -7.785362     -2.576654      3.152737
  C      -8.288640     -3.156824      1.866582
  C      -7.415808     -3.309457      0.778311
  C      -7.815733     -3.969575     -0.382387
  C      -9.114273     -4.478955     -0.479552
  S      -9.621835     -5.370995     -1.931232
  C      -9.545039     -7.057327     -1.359209
  C     -10.239222     -8.026375     -2.102519
  C     -10.193648     -9.369164     -1.720959
  C      -9.466638     -9.761637     -0.594200
  C      -8.774703     -8.794690      0.142819
  C      -8.804091     -7.450180     -0.235414
  C     -10.018009     -4.281629      0.575610
  C      -9.604519     -3.629847      1.733502
  C      -4.730312     -5.234599      6.903961
  C      -3.304838     -5.445949      6.377324
  C      -2.322838     -4.534223      7.141342
  C      -0.850619     -4.726928      6.869397
  C      -0.267955     -6.000321      6.754139
  C       1.102153     -6.157766      6.560633
  C       1.942212     -5.035061      6.513855
  S       3.682285     -5.167216      6.183926
  C       4.245132     -6.399028      7.329574
  C       3.641161     -6.642031      8.572270
  C       4.188746     -7.589066      9.436359
  C       5.347727     -8.287396      9.085884
  C       5.955293     -8.035193      7.851987
  C       5.405617     -7.104613      6.971711
  C       1.379446     -3.759712      6.634222
  C       0.000033     -3.617078      6.792773
  H      -4.593930     -0.785111      2.830469
  H      -3.859005      0.138996      1.498671
  H      -5.024609     -1.160671      1.144542
  H      -2.674093     -1.858300      0.696366
  H      -2.223430     -1.416082      3.674402
  H      -1.586651     -0.399671      2.353557
  H      -1.292233     -3.591824      4.145175
  H       0.587567     -5.198466      3.891787
  H       5.421289     -6.171985      1.888063
  H       7.530746     -5.144832      2.690420
  H       7.502607     -2.903799      3.796449
  H       5.329247     -1.715136      4.097602
  H       3.215582     -2.746031      3.315563
  H       2.088908     -2.922057      0.592280
  H       0.205257     -1.308405      0.825453
  H      -9.042194     -3.785019      5.337250
  H      -7.927959     -5.155995      5.551681
  H      -8.931904     -5.040235      4.086327
  H      -6.742386     -3.052707      4.950449
  H      -6.965450     -1.875665      2.939606
  H      -8.582681     -2.009833      3.661079
  H      -6.393690     -2.936427      0.866148
  H      -7.116766     -4.111403     -1.209776
  H     -10.824689     -7.723210     -2.972511
  H     -10.743121    -10.112740     -2.303022
  H      -9.445090    -10.810804     -0.292313
  H      -8.200872     -9.086607      1.024510
  H      -8.257873     -6.704136      0.344912
  H     -11.038729     -4.655646      0.485150
  H     -10.311401     -3.489405      2.554833
  H      -5.423413     -5.924386      6.402618
  H      -5.068413     -4.206816      6.705014
  H      -4.777880     -5.416600      7.989063
  H      -3.029716     -6.489952      6.616768
  H      -2.499743     -4.689944      8.220993
  H      -2.584315     -3.482614      6.949766
  H      -0.895955     -6.891376      6.808269
  H       1.528756     -7.155630      6.451293
  H       2.744234     -6.093296      8.860696
  H       3.707420     -7.773371     10.399463
  H       5.773340     -9.024100      9.767601
  H       6.858655     -8.575383      7.562530
  H       5.870381     -6.924542      5.999372
  H       2.024177     -2.879855      6.598255
  H      -0.428028     -2.614906      6.871077
  N      -4.326609     -2.454816      4.987098
  H      -4.605585     -1.520733      4.695335
  H      -3.684395     -2.345945      5.773597
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.471977395397
  N      -3.465828     -3.254973      2.015784
  C      -3.361590     -4.137367      0.852924
  C      -3.202142     -5.580708      1.295686
  N      -4.155680     -5.888593      2.387369
  C      -5.535451     -6.101253      1.888461
  C      -6.546167     -5.720984      2.960896
  N      -6.149362     -4.456415      3.586899
  Mo     -4.228731     -4.046820      3.701216
  N      -3.208027     -5.293489      4.927369
  C      -2.648241     -6.451607      4.228307
  C      -3.670155     -7.004768      3.236316
  H      -2.376373     -7.251297      4.938545
  H      -1.714558     -6.185461      3.696680
  H      -4.532271     -7.400995      3.792888
  H      -3.255112     -7.814915      2.607132
  H      -7.533908     -5.642184      2.478044
  H      -6.629539     -6.529872      3.715645
  H      -5.672960     -5.445399      1.018316
  H      -5.673961     -7.146632      1.555094
  H      -2.477192     -3.877606      0.240522
  H      -4.241924     -4.032258      0.179434
  H      -2.190776     -5.711782      1.703385
  H      -3.332410     -6.284501      0.452944
  C      -4.205395     -0.872570      1.776471
  C      -3.052043     -1.875574      1.719958
  C      -1.873180     -1.421510      2.618377
  C      -0.690025     -2.338775      2.498462
  C      -0.562685     -3.437849      3.357772
  C       0.487362     -4.344741      3.222075
  C       1.435995     -4.162451      2.211079
  S       2.731566     -5.364160      2.010786
  C       4.183812     -4.511353      2.573076
  C       5.405941     -5.181637      2.399784
  C       6.589982     -4.604236      2.853265
  C       6.575804     -3.351783      3.473799
  C       5.359975     -2.686060      3.638583
  C       4.165605     -3.258297      3.196850
  C       1.332030     -3.061774      1.347656
  C       0.280829     -2.159585      1.499022
  C      -8.321682     -4.449426      4.835008
  C      -7.217045     -3.629280      4.165156
  C      -7.778312     -2.587320      3.147660
  C      -8.294404     -3.179786      1.869913
  C      -7.433616     -3.341479      0.771807
  C      -7.852066     -3.999838     -0.385086
  C      -9.157016     -4.500317     -0.468888
  S      -9.691902     -5.373398     -1.924813
  C      -9.623114     -7.073203     -1.393719
  C     -10.320463     -8.014871     -2.167919
  C     -10.280691     -9.367469     -1.826886
  C      -9.555596     -9.798621     -0.711033
  C      -8.863246     -8.858949      0.058015
  C      -8.888568     -7.504321     -0.279238
  C     -10.045346     -4.300036      0.598621
  C      -9.613967     -3.648683      1.752016
  C      -4.706952     -5.199908      6.921246
  C      -3.282072     -5.417495      6.393822
  C      -2.295365     -4.503459      7.152398
  C      -0.825029     -4.701354      6.877481
  C      -0.248594     -5.979192      6.770875
  C       1.119525     -6.146110      6.573912
  C       1.964711     -5.027742      6.517214
  S       3.704384     -5.168657      6.188981
  C       4.261126     -6.408635      7.330468
  C       3.648960     -6.661910      8.567477
  C       4.190222     -7.616189      9.429219
  C       5.351000     -8.311681      9.082192
  C       5.967101     -8.048665      7.854887
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  C       1.407906     -3.747356      6.627361
  C       0.029758     -3.595962      6.787364
  H      -4.616691     -0.800393      2.792221
  H      -3.865454      0.131431      1.476537
  H      -5.017713     -1.172685      1.099101
  H      -2.669196     -1.867191      0.680984
  H      -2.234678     -1.401057      3.658855
  H      -1.593252     -0.394518      2.332013
  H      -1.295319     -3.583774      4.153672
  H       0.586062     -5.182569      3.914082
  H       5.424124     -6.157397      1.911126
  H       7.532584     -5.136288      2.713353
  H       7.504618     -2.899463      3.823600
  H       5.333704     -1.710238      4.126245
  H       3.220489     -2.736815      3.345525
  H       2.095079     -2.910611      0.606250
  H       0.208870     -1.300717      0.826841
  H      -9.016821     -3.775826      5.357683
  H      -7.892272     -5.137905      5.577442
  H      -8.907033     -5.042416      4.117558
  H      -6.727184     -3.029230      4.946957
  H      -6.959697     -1.889649      2.918032
  H      -8.571478     -2.014192      3.656443
  H      -6.407875     -2.972252      0.846267
  H      -7.164255     -4.141729     -1.222241
  H     -10.902520     -7.683629     -3.031031
  H     -10.831485    -10.089091     -2.434371
  H      -9.536090    -10.855807     -0.441405
  H      -8.291774     -9.179818      0.932739
  H      -8.342344     -6.781444      0.326074
  H     -11.070101     -4.666972      0.520087
  H     -10.311295     -3.502717      2.580833
  H      -5.401026     -5.897579      6.432299
  H      -5.047296     -4.176275      6.708094
  H      -4.752490     -5.363750      8.009703
  H      -3.009558     -6.460603      6.640200
  H      -2.471391     -4.658444      8.233580
  H      -2.553706     -3.450717      6.961812
  H      -0.881259     -6.866582      6.834140
  H       1.540913     -7.148038      6.472053
  H       2.750213     -6.115339      8.853348
  H       3.701859     -7.808518     10.386948
  H       5.772188     -9.054259      9.761910
  H       6.872050     -8.586848      7.568140
  H       5.894724     -6.922612      6.009915
  H       2.056762     -2.870792      6.582518
  H      -0.393850     -2.590503      6.857371
  N      -4.297627     -2.426981      4.971688
  H      -4.586285     -1.491853      4.683005
  H      -3.680373     -2.326039      5.776628
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.472109780256
  N      -3.488508     -3.244561      1.999887
  C      -3.401219     -4.124457      0.833111
  C      -3.245560     -5.570116      1.271373
  N      -4.189418     -5.874954      2.371884
  C      -5.575751     -6.078262      1.887162
  C      -6.572785     -5.695568      2.971350
  N      -6.164954     -4.431921      3.592341
  Mo     -4.243044     -4.032445      3.689305
  N      -3.223639     -5.287822      4.907444
  C      -2.672414     -6.446639      4.201770
  C      -3.702114     -6.993702      3.215196
  H      -2.399788     -7.248944      4.907301
  H      -1.741293     -6.183834      3.663541
  H      -4.561598     -7.388772      3.776208
  H      -3.293007     -7.803969      2.582021
  H      -7.567125     -5.616974      2.501678
  H      -6.646191     -6.504201      3.726577
  H      -5.718999     -5.419980      1.020313
  H      -5.725234     -7.121484      1.552865
  H      -2.521449     -3.868723      0.213521
  H      -4.286963     -4.012463      0.168912
  H      -2.229971     -5.708217      1.667034
  H      -3.388530     -6.270794      0.427980
  C      -4.210580     -0.858131      1.758329
  C      -3.062948     -1.868526      1.707533
  C      -1.884285     -1.427370      2.611731
  C      -0.706816     -2.351839      2.485897
  C      -0.579807     -3.453081      3.343042
  C       0.468060     -4.362133      3.200568
  C       1.412241     -4.182237      2.184010
  S       2.707598     -5.383628      1.982818
  C       4.157685     -4.535216      2.555527
  C       5.378971     -5.209304      2.391729
  C       6.560275     -4.634871      2.854776
  C       6.544046     -3.381301      3.474587
  C       5.329114     -2.711131      3.627630
  C       4.137651     -3.280915      3.177423
  C       1.307319     -3.081476      1.319833
  C       0.259369     -2.175992      1.478716
  C      -8.321982     -4.420152      4.865959
  C      -7.222685     -3.602038      4.184465
  C      -7.792694     -2.558721      3.175628
  C      -8.317330     -3.154756      1.904061
  C      -7.469677     -3.300203      0.796048
  C      -7.894824     -3.962857     -0.355879
  C      -9.191495     -4.488248     -0.422032
  S      -9.732289     -5.379751     -1.865170
  C      -9.531717     -7.072517     -1.346804
  C     -10.165933     -8.059770     -2.119494
  C     -10.029761     -9.406170     -1.781845
  C      -9.269633     -9.786574     -0.671941
  C      -8.640951     -8.801617      0.095142
  C      -8.764811     -7.451441     -0.236748
  C     -10.066706     -4.306010      0.656551
  C      -9.630304     -3.645731      1.803709
  C      -4.719264     -5.191930      6.901734
  C      -3.296311     -5.415848      6.372769
  C      -2.305205     -4.507377      7.131601
  C      -0.835840     -4.711852      6.855771
  C      -0.265062     -5.991704      6.754359
  C       1.102265     -6.165614      6.556960
  C       1.952437     -5.052118      6.494918
  S       3.691553     -5.203532      6.166457
  C       4.241134     -6.435841      7.319885
  C       3.618346     -6.683218      8.552047
  C       4.151695     -7.634417      9.422716
  C       5.314588     -8.333262      9.088810
  C       5.941383     -8.075853      7.866529
  C       5.406176     -7.140770      6.979854
  C       1.401393     -3.769568      6.600104
  C       0.023903     -3.611221      6.760128
  H      -4.634834     -0.788701      2.766493
  H      -3.862324      0.143522      1.468648
  H      -5.014558     -1.149904      1.070537
  H      -2.674270     -1.860519      0.671229
  H      -2.247999     -1.411341      3.651520
  H      -1.596815     -0.401049      2.332135
  H      -1.305255     -3.598675      4.145329
  H       0.569128     -5.200557      3.893052
  H       5.398435     -6.185966      1.903522
  H       7.502525     -5.170255      2.723500
  H       7.470406     -2.931227      3.832092
  H       5.301197     -1.733763      4.113198
  H       3.192993     -2.755528      3.316291
  H       2.068305     -2.930777      0.577294
  H       0.186814     -1.315741      0.807113
  H      -9.008167     -3.746071      5.398144
  H      -7.885805     -5.110935      5.601011
  H      -8.917524     -5.009313      4.154639
  H      -6.722524     -3.002792      4.960965
  H      -6.977117     -1.859028      2.938957
  H      -8.582272     -1.988791      3.692020
  H      -6.449883     -2.912559      0.857853
  H      -7.218598     -4.090402     -1.201748
  H     -10.775111     -7.769128     -2.977695
  H     -10.532571    -10.163461     -2.387004
  H      -9.173923    -10.839868     -0.405512
  H      -8.044349     -9.082006      0.965944
  H      -8.269932     -6.692116      0.370216
  H     -11.084385     -4.694939      0.591961
  H     -10.316585     -3.515129      2.642300
  H      -5.416532     -5.886723      6.412924
  H      -5.056479     -4.167149      6.688974
  H      -4.764752     -5.355283      7.989786
  H      -3.029400     -6.460606      6.618152
  H      -2.481447     -4.662771      8.212604
  H      -2.558355     -3.453080      6.941611
  H      -0.901632     -6.875397      6.822202
  H       1.518930     -7.169261      6.458654
  H       2.717490     -6.134597      8.827680
  H       3.654802     -7.822239     10.376639
  H       5.729168     -9.073739      9.775140
  H       6.848094     -8.616774      7.589818
  H       5.885993     -6.957043      6.016847
  H       2.054243     -2.897002      6.552373
  H      -0.395298     -2.604212      6.824771
  N      -4.285348     -2.413080      4.960826
  H      -4.532941     -1.464380      4.666921
  H      -3.689090     -2.338078      5.784847
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.472217605182
  N      -3.487478     -3.249909      1.993779
  C      -3.410997     -4.126194      0.823479
  C      -3.255345     -5.573633      1.257267
  N      -4.192876     -5.878365      2.362567
  C      -5.582611     -6.077747      1.885993
  C      -6.572384     -5.696633      2.977041
  N      -6.161796     -4.432388      3.594046
  Mo     -4.239300     -4.035479      3.682396
  N      -3.211503     -5.293353      4.892244
  C      -2.666857     -6.453002      4.183568
  C      -3.702807     -6.996913      3.202818
  H      -2.393804     -7.256689      4.886640
  H      -1.737535     -6.193981      3.640908
  H      -4.559508     -7.390143      3.768322
  H      -3.298193     -7.808223      2.568585
  H      -7.570979     -5.622537      2.516299
  H      -6.635863     -6.504648      3.732913
  H      -5.730198     -5.416395      1.022960
  H      -5.736891     -7.118949      1.548676
  H      -2.535795     -3.870479      0.199192
  H      -4.300854     -4.009712      0.167436
  H      -2.237039     -5.714995      1.645302
  H      -3.405034     -6.271644      0.412904
  C      -4.207583     -0.862431      1.756643
  C      -3.060832     -1.874141      1.702036
  C      -1.879459     -1.437331      2.604171
  C      -0.705132     -2.364887      2.473214
  C      -0.577580     -3.468445      3.326408
  C       0.468638     -4.378596      3.177143
  C       1.411026     -4.196758      2.161914
  S       2.708301     -5.395383      1.957253
  C       4.153505     -4.546652      2.542850
  C       5.377745     -5.216371      2.383445
  C       6.553807     -4.640255      2.858448
  C       6.529314     -3.389128      3.485085
  C       5.311589     -2.722551      3.631507
  C       4.125260     -3.294187      3.169693
  C       1.306149     -3.093389      1.302104
  C       0.258777     -2.187894      1.465179
  C      -8.308179     -4.423493      4.887133
  C      -7.215266     -3.604338      4.196369
  C      -7.794408     -2.559082      3.194685
  C      -8.335269     -3.152264      1.929571
  C      -7.501584     -3.299779      0.811709
  C      -7.944352     -3.955748     -0.336161
  C      -9.243805     -4.474549     -0.387183
  S      -9.808819     -5.352712     -1.828125
  C      -9.564481     -7.049757     -1.346077
  C     -10.172601     -8.035305     -2.143016
  C     -10.002782     -9.385097     -1.836290
  C      -9.234664     -9.770996     -0.733677
  C      -8.632381     -8.788056      0.057197
  C      -8.790915     -7.433848     -0.242916
  C     -10.104445     -4.292138      0.702650
  C      -9.650691     -3.637150      1.845275
  C      -4.702948     -5.200942      6.886667
  C      -3.281342     -5.423411      6.355715
  C      -2.289866     -4.516509      7.113244
  C      -0.821095     -4.724123      6.838019
  C      -0.252446     -6.005121      6.747333
  C       1.114454     -6.182460      6.552553
  C       1.966436     -5.070907      6.482048
  S       3.704885     -5.230088      6.156273
  C       4.252404     -6.429479      7.343800
  C       3.628520     -6.639907      8.581466
  C       4.158725     -7.566943      9.478360
  C       5.319567     -8.278413      9.164508
  C       5.947591     -8.057594      7.936644
  C       5.415766     -7.146608      7.024396
  C       1.417577     -3.787293      6.576078
  C       0.040584     -3.625528      6.733933
  H      -4.630162     -0.792480      2.768928
  H      -3.857937      0.139990      1.463459
  H      -5.014692     -1.157547      1.069672
  H      -2.674890     -1.865205      0.665232
  H      -2.241358     -1.422610      3.644335
  H      -1.590065     -0.411685      2.325426
  H      -1.295535     -3.614478      4.134289
  H       0.571130     -5.219018      3.865212
  H       5.403422     -6.190953      1.889342
  H       7.498677     -5.172368      2.731512
  H       7.451463     -2.938037      3.852451
  H       5.276990     -1.746666      4.121221
  H       3.178084     -2.771128      3.302282
  H       2.066308     -2.940927      0.559395
  H       0.185918     -1.325140      0.797181
  H      -8.990378     -3.750464      5.425181
  H      -7.864630     -5.113782      5.617959
  H      -8.908733     -5.012538      4.180417
  H      -6.709128     -3.005108      4.969216
  H      -6.980052     -1.861717      2.948547
  H      -8.576684     -1.987804      3.719209
  H      -6.479868     -2.917846      0.861407
  H      -7.279700     -4.083841     -1.190823
  H     -10.786730     -7.741014     -2.996524
  H     -10.484997    -10.140974     -2.460348
  H      -9.110766    -10.827737     -0.492592
  H      -8.029510     -9.072622      0.921980
  H      -8.316522     -6.676316      0.382302
  H     -11.123946     -4.676739      0.650569
  H     -10.326151     -3.505280      2.692397
  H      -5.399180     -5.895921      6.397179
  H      -5.042304     -4.176451      6.674749
  H      -4.747180     -5.365747      7.973884
  H      -3.014265     -6.467922      6.601388
  H      -2.465501     -4.670517      8.193625
  H      -2.541102     -3.462465      6.920999
  H      -0.890295     -6.887383      6.822347
  H       1.528952     -7.187152      6.462572
  H       2.729534     -6.081121      8.841363
  H       3.661165     -7.726048     10.436700
  H       5.731238     -8.999884      9.871207
  H       6.852655     -8.608606      7.675609
  H       5.896835     -6.990970      6.057238
  H       2.071909     -2.916419      6.523035
  H      -0.376297     -2.617557      6.789227
  N      -4.266672     -2.419493      4.956974
  H      -4.527618     -1.473117      4.683836
  H      -3.692292     -2.356207      5.798610
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.472323444627
  N      -3.501381     -3.256408      1.990843
  C      -3.441419     -4.132661      0.819915
  C      -3.286545     -5.580525      1.253567
  N      -4.215889     -5.880294      2.367015
  C      -5.609679     -6.076477      1.901120
  C      -6.589853     -5.692041      2.999513
  N      -6.173974     -4.425392      3.608426
  Mo     -4.249730     -4.032476      3.684580
  N      -3.214225     -5.292434      4.889525
  C      -2.678376     -6.454368      4.179050
  C      -3.723097     -6.997549      3.207234
  H      -2.403059     -7.258320      4.882336
  H      -1.752135     -6.199336      3.629867
  H      -4.577019     -7.385994      3.780195
  H      -3.326071     -7.812481      2.572775
  H      -7.593114     -5.621588      2.548225
  H      -6.643924     -6.496827      3.759664
  H      -5.761818     -5.414009      1.039486
  H      -5.768382     -7.117404      1.563974
  H      -2.573013     -3.879136      0.186060
  H      -4.338531     -4.013061      0.175938
  H      -2.265443     -5.726017      1.632766
  H      -3.446646     -6.278842      0.411239
  C      -4.218350     -0.868988      1.755964
  C      -3.072089     -1.881389      1.697835
  C      -1.889473     -1.448039      2.599053
  C      -0.718185     -2.378226      2.465405
  C      -0.589625     -3.482545      3.317177
  C       0.453908     -4.394764      3.162340
  C       1.392821     -4.214524      2.144069
  S       2.686705     -5.415016      1.930430
  C       4.133389     -4.572525      2.524921
  C       5.357371     -5.244657      2.368986
  C       6.533660     -4.673220      2.851929
  C       6.510012     -3.424612      3.483460
  C       5.292953     -2.755792      3.626893
  C       4.105965     -3.322326      3.156486
  C       1.287851     -3.109244      1.287587
  C       0.243200     -2.202138      1.455791
  C      -8.313296     -4.406092      4.914491
  C      -7.222140     -3.592451      4.214806
  C      -7.802054     -2.547477      3.211958
  C      -8.349312     -3.142231      1.950693
  C      -7.517919     -3.302291      0.831275
  C      -7.968718     -3.956438     -0.313702
  C      -9.272929     -4.462707     -0.359385
  S      -9.849383     -5.335941     -1.798218
  C      -9.542769     -7.031732     -1.349982
  C     -10.112320     -8.020524     -2.172050
  C      -9.894017     -9.370092     -1.895836
  C      -9.114959     -9.753377     -0.799071
  C      -8.551338     -8.767806      0.016604
  C      -8.759034     -7.413097     -0.252433
  C     -10.130561     -4.269159      0.732620
  C      -9.668996     -3.614648      1.871889
  C      -4.694273     -5.198390      6.894651
  C      -3.276014     -5.421884      6.353230
  C      -2.277353     -4.516955      7.104898
  C      -0.809962     -4.730571      6.824023
  C      -0.244392     -6.013567      6.742279
  C       1.121797     -6.195477      6.545820
  C       1.976361     -5.086470      6.463654
  S       3.713831     -5.254700      6.136616
  C       4.264599     -6.428382      7.347744
  C       3.641946     -6.615404      8.590515
  C       4.176633     -7.520748      9.505688
  C       5.340895     -8.233627      9.205211
  C       5.967538     -8.036284      7.972100
  C       5.431420     -7.147095      7.041964
  C       1.430245     -3.801679      6.546979
  C       0.054186     -3.635004      6.708006
  H      -4.647231     -0.810404      2.765418
  H      -3.868024      0.135473      1.474888
  H      -5.021048     -1.158226      1.062303
  H      -2.687817     -1.872846      0.660744
  H      -2.250798     -1.434174      3.639211
  H      -1.597828     -0.422927      2.319992
  H      -1.300174     -3.629187      4.132057
  H       0.557135     -5.236064      3.847843
  H       5.382393     -6.217525      1.871714
  H       7.478178     -5.207065      2.727348
  H       7.432561     -2.977846      3.858015
  H       5.258889     -1.782390      4.121338
  H       3.159445     -2.797789      3.287504
  H       2.046350     -2.956913      0.543959
  H       0.170018     -1.337790      0.790568
  H      -8.992294     -3.729836      5.453414
  H      -7.866258     -5.094265      5.645891
  H      -8.917847     -4.996632      4.212295
  H      -6.709897     -2.992137      4.982443
  H      -6.985623     -1.854986      2.960403
  H      -8.580626     -1.970236      3.735903
  H      -6.492584     -2.930739      0.876847
  H      -7.306815     -4.094094     -1.171000
  H     -10.732691     -7.729400     -3.022765
  H     -10.345992    -10.128449     -2.539943
  H      -8.951242    -10.810748     -0.583136
  H      -7.940068     -9.050079      0.876809
  H      -8.313429     -6.653797      0.391128
  H     -11.153473     -4.644862      0.685023
  H     -10.342796     -3.471894      2.720155
  H      -5.394203     -5.892345      6.408563
  H      -5.036344     -4.174021      6.686140
  H      -4.731157     -5.364313      7.982033
  H      -3.009693     -6.466874      6.598181
  H      -2.449111     -4.667549      8.186840
  H      -2.524679     -3.461924      6.910383
  H      -0.883892     -6.893838      6.827181
  H       1.533491     -7.201406      6.463511
  H       2.740877     -6.054692      8.840375
  H       3.680514     -7.661235     10.468188
  H       5.755670     -8.937757      9.926544
  H       6.875312     -8.588330      7.721612
  H       5.912319     -7.008714      6.071128
  H       2.086527     -2.933004      6.484164
  H      -0.359576     -2.625588      6.755369
  N      -4.259100     -2.416180      4.954399
  H      -4.502057     -1.461773      4.682180
  H      -3.708622     -2.363753      5.812156
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.472409356607
  N      -3.511710     -3.252681      1.994014
  C      -3.467269     -4.128795      0.822635
  C      -3.312751     -5.576598      1.256400
  N      -4.235942     -5.870813      2.376677
  C      -5.632373     -6.065446      1.918124
  C      -6.605561     -5.678918      3.021621
  N      -6.186297     -4.410152      3.623869
  Mo     -4.259714     -4.019317      3.691300
  N      -3.216377     -5.280372      4.891357
  C      -2.688860     -6.444904      4.180277
  C      -3.741772     -6.986844      3.217281
  H      -2.412228     -7.249154      4.883395
  H      -1.765003     -6.194758      3.625561
  H      -4.593290     -7.368913      3.797913
  H      -3.352901     -7.806382      2.583909
  H      -7.611990     -5.611691      2.577371
  H      -6.652274     -6.480758      3.785508
  H      -5.788122     -5.401172      1.058167
  H      -5.792937     -7.105930      1.580009
  H      -2.605831     -3.876737      0.178730
  H      -4.372245     -4.006813      0.190544
  H      -2.289579     -5.725132      1.628526
  H      -3.481373     -6.275456      0.416177
  C      -4.226838     -0.864474      1.762752
  C      -3.081768     -1.878319      1.697619
  C      -1.893608     -1.447667      2.592893
  C      -0.728039     -2.383925      2.456285
  C      -0.600693     -3.486298      3.310811
  C       0.438547     -4.403020      3.153457
  C       1.372694     -4.231353      2.127351
  S       2.659736     -5.437948      1.907913
  C       4.110844     -4.607010      2.508080
  C       5.331658     -5.284266      2.351317
  C       6.510349     -4.722394      2.839927
  C       6.492600     -3.478223      3.478098
  C       5.278993     -2.803957      3.622429
  C       4.089275     -3.360712      3.145936
  C       1.268924     -3.127616      1.268585
  C       0.229753     -2.215262      1.441186
  C      -8.318085     -4.391644      4.941636
  C      -7.232139     -3.577263      4.234947
  C      -7.820349     -2.536912      3.231390
  C      -8.364541     -3.136921      1.970127
  C      -7.534511     -3.291183      0.849153
  C      -7.983865     -3.947615     -0.295917
  C      -9.283767     -4.465071     -0.339375
  S      -9.856273     -5.339623     -1.780174
  C      -9.501499     -7.032467     -1.359826
  C     -10.034850     -8.020393     -2.206779
  C      -9.781709     -9.367942     -1.954086
  C      -9.002312     -9.750925     -0.856945
  C      -8.475183     -8.766934     -0.016348
  C      -8.718659     -7.413680     -0.261147
  C     -10.139552     -4.280314      0.755208
  C      -9.680668     -3.620194      1.893600
  C      -4.686098     -5.185753      6.906736
  C      -3.271156     -5.409734      6.354692
  C      -2.265814     -4.507566      7.101425
  C      -0.800474     -4.726957      6.813438
  C      -0.238062     -6.012788      6.736011
  C       1.126846     -6.199056      6.533894
  C       1.983317     -5.091745      6.441275
  S       3.719718     -5.270006      6.114917
  C       4.270886     -6.427582      7.342715
  C       3.645342     -6.602999      8.586066
  C       4.181433     -7.496115      9.513463
  C       5.349923     -8.207917      9.224959
  C       5.979053     -8.022409      7.991065
  C       5.441808     -7.145519      7.049107
  C       1.439976     -3.804727      6.519254
  C       0.065127     -3.633480      6.686154
  H      -4.660165     -0.819744      2.770283
  H      -3.875976      0.142814      1.495287
  H      -5.026217     -1.146172      1.063445
  H      -2.703325     -1.871542      0.658351
  H      -2.250761     -1.429750      3.634653
  H      -1.598339     -0.425138      2.308596
  H      -1.305368     -3.630584      4.131779
  H       0.542748     -5.242163      3.842249
  H       5.352104     -6.253733      1.849576
  H       7.452174     -5.260091      2.714325
  H       7.417240     -3.039626      3.857768
  H       5.249104     -1.834458      4.122684
  H       3.145542     -2.832107      3.277936
  H       2.025361     -2.980035      0.522736
  H       0.157797     -1.351542      0.775452
  H      -8.996999     -3.716027      5.482033
  H      -7.864780     -5.076655      5.672512
  H      -8.923854     -4.985443      4.242782
  H      -6.717348     -2.973857      4.998179
  H      -7.008182     -1.839547      2.979249
  H      -8.603195     -1.963849      3.753915
  H      -6.512349     -2.910777      0.892399
  H      -7.325008     -4.078835     -1.155900
  H     -10.653393     -7.730036     -3.059262
  H     -10.205838    -10.125253     -2.617407
  H      -8.810124    -10.806887     -0.660179
  H      -7.864802     -9.048711      0.845282
  H      -8.301243     -6.655530      0.401779
  H     -11.158778     -4.666499      0.710653
  H     -10.353537     -3.483331      2.743196
  H      -5.389962     -5.877828      6.422520
  H      -5.030429     -4.160525      6.703666
  H      -4.715491     -5.355311      7.993991
  H      -3.005012     -6.455204      6.598335
  H      -2.432249     -4.656318      8.183980
  H      -2.509288     -3.452095      6.905635
  H      -0.878641     -6.891783      6.829770
  H       1.535912     -7.206865      6.455907
  H       2.741003     -6.042972      8.826537
  H       3.683484     -7.627648     10.476718
  H       5.765004     -8.902626      9.956192
  H       6.889927     -8.574090      7.749880
  H       5.925090     -7.015856      6.078002
  H       2.097829     -2.937395      6.448345
  H      -0.345538     -2.621907      6.729317
  N      -4.255017     -2.404091      4.958679
  H      -4.514366     -1.452341      4.706855
  H      -3.743441     -2.361486      5.840669
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.472493625917
  N      -3.520065     -3.260258      1.987478
  C      -3.487621     -4.139319      0.818225
  C      -3.334650     -5.586094      1.255656
  N      -4.252118     -5.871597      2.383647
  C      -5.651583     -6.063794      1.933506
  C      -6.616162     -5.673030      3.042665
  N      -6.189931     -4.403537      3.638341
  Mo     -4.260426     -4.016577      3.691460
  N      -3.214019     -5.278282      4.889791
  C      -2.696284     -6.447063      4.178928
  C      -3.758357     -6.987185      3.225097
  H      -2.418827     -7.250851      4.882172
  H      -1.774648     -6.203240      3.617478
  H      -4.607974     -7.361312      3.813737
  H      -3.379077     -7.811885      2.592722
  H      -7.625139     -5.604993      2.605680
  H      -6.658857     -6.472127      3.809853
  H      -5.810814     -5.398638      1.074567
  H      -5.814956     -7.104039      1.596116
  H      -2.631667     -3.890213      0.165515
  H      -4.398882     -4.016866      0.194753
  H      -2.309838     -5.737140      1.621797
  H      -3.511888     -6.287540      0.419447
  C      -4.235812     -0.872835      1.757949
  C      -3.091058     -1.886676      1.685967
  C      -1.898459     -1.455432      2.575432
  C      -0.736046     -2.395525      2.438911
  C      -0.610356     -3.497901      3.292957
  C       0.426251     -4.417869      3.133884
  C       1.360824     -4.247947      2.108774
  S       2.648922     -5.453665      1.891472
  C       4.097186     -4.622557      2.499856
  C       5.320640     -5.295211      2.342493
  C       6.496028     -4.730782      2.834350
  C       6.472424     -3.488367      3.476130
  C       5.256324     -2.818278      3.621026
  C       4.069996     -3.377927      3.142006
  C       1.258615     -3.143666      1.250752
  C       0.221272     -2.229654      1.423786
  C      -8.313452     -4.381060      4.969240
  C      -7.231258     -3.568535      4.254609
  C      -7.826030     -2.530098      3.252213
  C      -8.374576     -3.131143      1.992557
  C      -7.548998     -3.284965      0.868430
  C      -8.002977     -3.940260     -0.275737
  C      -9.303091     -4.457929     -0.315239
  S      -9.881071     -5.327441     -1.756935
  C      -9.487433     -7.018383     -1.368623
  C      -9.986180     -7.999577     -2.243464
  C      -9.704566     -9.345444     -2.016525
  C      -8.929388     -9.734003     -0.918596
  C      -8.437500     -8.757123     -0.049776
  C      -8.710415     -7.405359     -0.268124
  C     -10.153939     -4.275626      0.783245
  C      -9.690937     -3.614834      1.920233
  C      -4.675188     -5.177197      6.912441
  C      -3.263111     -5.404362      6.353369
  C      -2.252302     -4.502883      7.094554
  C      -0.788494     -4.731717      6.804457
  C      -0.231240     -6.021532      6.740640
  C       1.132526     -6.215773      6.534436
  C       1.993057     -5.112269      6.424110
  S       3.728270     -5.304425      6.096679
  C       4.280007     -6.435362      7.348796
  C       3.651487     -6.591860      8.592950
  C       4.190241     -7.464524      9.538426
  C       5.364037     -8.174074      9.267372
  C       5.995644     -8.007679      8.032054
  C       5.455992     -7.151641      7.072407
  C       1.454652     -3.821634      6.488956
  C       0.080656     -3.642765      6.659632
  H      -4.669025     -0.839241      2.767630
  H      -3.885492      0.138478      1.498875
  H      -5.035956     -1.150295      1.056119
  H      -2.719105     -1.882642      0.644206
  H      -2.252360     -1.432432      3.618186
  H      -1.601165     -0.435237      2.284865
  H      -1.312771     -3.642046      4.116317
  H       0.530787     -5.256010      3.823585
  H       5.345609     -6.263042      1.837119
  H       7.439943     -5.264637      2.707791
  H       7.394469     -3.047924      3.857563
  H       5.221307     -1.850087      4.124085
  H       3.124146     -2.852073      3.273572
  H       2.015367     -2.997441      0.504773
  H       0.150533     -1.365511      0.758737
  H      -8.987727     -3.704804      5.514168
  H      -7.855781     -5.066636      5.696712
  H      -8.924590     -4.973761      4.274476
  H      -6.711188     -2.964001      5.013171
  H      -7.015839     -1.831270      2.997231
  H      -8.608441     -1.957835      3.776412
  H      -6.526811     -2.903321      0.907878
  H      -7.348849     -4.069504     -1.139437
  H     -10.599425     -7.705015     -3.097948
  H     -10.101815    -10.097303     -2.701562
  H      -8.714209    -10.788524     -0.742475
  H      -7.831848     -9.043039      0.813687
  H      -8.320854     -6.652474      0.417193
  H     -11.172948     -4.663054      0.742950
  H     -10.360543     -3.478987      2.772134
  H      -5.382805     -5.869236      6.433386
  H      -5.019819     -4.152352      6.709459
  H      -4.699115     -5.344883      7.999863
  H      -2.997842     -6.449868      6.598263
  H      -2.416701     -4.646239      8.178075
  H      -2.490251     -3.447278      6.892480
  H      -0.874815     -6.897387      6.847985
  H       1.537536     -7.226900      6.466761
  H       2.742795     -6.033417      8.819580
  H       3.690379     -7.581725     10.502543
  H       5.780483     -8.852825     10.013027
  H       6.910496     -8.558223      7.804281
  H       5.941340     -7.036808      6.100583
  H       2.115519     -2.957390      6.403174
  H      -0.325585     -2.628452      6.691313
  N      -4.239061     -2.399387      4.952686
  H      -4.493303     -1.441440      4.704991
  H      -3.780875     -2.370238      5.864359
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.472580140721
  N      -3.534543     -3.270910      1.979958
  C      -3.513674     -4.153235      0.813636
  C      -3.361687     -5.598606      1.255267
  N      -4.272488     -5.875684      2.391896
  C      -5.675214     -6.068908      1.951599
  C      -6.631122     -5.672603      3.066121
  N      -6.196129     -4.402599      3.655993
  Mo     -4.263748     -4.018498      3.691112
  N      -3.215557     -5.279911      4.888106
  C      -2.704416     -6.451041      4.176700
  C      -3.775759     -6.991269      3.232814
  H      -2.421141     -7.253501      4.879093
  H      -1.787256     -6.209353      3.606776
  H      -4.621600     -7.360038      3.830012
  H      -3.405101     -7.819385      2.600274
  H      -7.642304     -5.601290      2.634638
  H      -6.673122     -6.469383      3.835905
  H      -5.840283     -5.405844      1.091929
  H      -5.840021     -7.110161      1.618234
  H      -2.663430     -3.907549      0.152124
  H      -4.430514     -4.031130      0.197412
  H      -2.335039     -5.750793      1.615433
  H      -3.547082     -6.303176      0.423674
  C      -4.247206     -0.882725      1.751856
  C      -3.104946     -1.898783      1.673669
  C      -1.906848     -1.469268      2.556916
  C      -0.747766     -2.413716      2.416671
  C      -0.620999     -3.514856      3.272741
  C       0.413907     -4.436906      3.111869
  C       1.346436     -4.269072      2.083756
  S       2.637698     -5.472348      1.869283
  C       4.080839     -4.640348      2.483586
  C       5.305309     -5.312052      2.331861
  C       6.476997     -4.747477      2.830674
  C       6.448676     -3.505650      3.473353
  C       5.231459     -2.835862      3.611798
  C       4.049037     -3.395937      3.126405
  C       1.241593     -3.166920      1.221354
  C       0.205391     -2.251847      1.395488
  C      -8.314255     -4.368676      4.997017
  C      -7.231893     -3.562341      4.275255
  C      -7.828060     -2.522642      3.274274
  C      -8.386095     -3.122591      2.018441
  C      -7.564254     -3.285233      0.892265
  C      -8.025852     -3.937862     -0.249544
  C      -9.330937     -4.444035     -0.284819
  S      -9.919826     -5.311197     -1.722248
  C      -9.462342     -6.993058     -1.368620
  C      -9.906055     -7.972473     -2.274485
  C      -9.576067     -9.311245     -2.072953
  C      -8.804866     -9.694700     -0.971009
  C      -8.367955     -8.719716     -0.071261
  C      -8.690600     -7.375008     -0.263172
  C     -10.177901     -4.252985      0.815469
  C      -9.707058     -3.594061      1.950071
  C      -4.667899     -5.171911      6.917139
  C      -3.258754     -5.402103      6.352367
  C      -2.243396     -4.498761      7.085959
  C      -0.781494     -4.738575      6.795103
  C      -0.230226     -6.031703      6.747362
  C       1.131947     -6.234516      6.536842
  C       1.996684     -5.136128      6.406379
  S       3.729882     -5.342417      6.074509
  C       4.285172     -6.442537      7.351697
  C       3.654167     -6.582196      8.595828
  C       4.198966     -7.431112      9.559560
  C       5.380363     -8.133247      9.306697
  C       6.013865     -7.983884      8.070485
  C       5.468781     -7.151897      7.093150
  C       1.464177     -3.842347      6.455970
  C       0.091304     -3.655552      6.630367
  H      -4.683465     -0.862376      2.759294
  H      -3.895048      0.130846      1.507918
  H      -5.045230     -1.148213      1.044814
  H      -2.738857     -1.897306      0.629818
  H      -2.255569     -1.442801      3.601447
  H      -1.607164     -0.450951      2.261696
  H      -1.322607     -3.658803      4.097112
  H       0.521251     -5.272985      3.804452
  H       5.334216     -6.279911      1.826618
  H       7.422104     -5.281259      2.709836
  H       7.368144     -3.065727      3.860844
  H       5.192177     -1.868275      4.115943
  H       3.102530     -2.870645      3.253745
  H       1.997099     -3.022540      0.474195
  H       0.132648     -1.388982      0.727144
  H      -8.980802     -3.688579      5.546389
  H      -7.856503     -5.057547      5.721357
  H      -8.933361     -4.957269      4.306188
  H      -6.704698     -2.958651      5.029386
  H      -7.016278     -1.827180      3.014632
  H      -8.605443     -1.946080      3.801440
  H      -6.538560     -2.911498      0.928563
  H      -7.374984     -4.072816     -1.115711
  H     -10.513953     -7.681905     -3.133651
  H      -9.930354    -10.061908     -2.782522
  H      -8.551270    -10.743702     -0.815521
  H      -7.766888     -9.001501      0.796056
  H      -8.344611     -6.623351      0.446978
  H     -11.200509     -4.631511      0.778492
  H     -10.373978     -3.450433      2.803050
  H      -5.379065     -5.863254      6.443603
  H      -5.011873     -4.147509      6.714611
  H      -4.687139     -5.337899      8.004634
  H      -2.993226     -6.446959      6.599404
  H      -2.406398     -4.632699      8.171345
  H      -2.475064     -3.443837      6.873072
  H      -0.877064     -6.903262      6.870061
  H       1.532843     -7.248471      6.481641
  H       2.739085     -6.029431      8.808065
  H       3.697511     -7.535687     10.523776
  H       5.800943     -8.793334     10.066697
  H       6.934650     -8.529159      7.856602
  H       5.955708     -7.050641      6.121332
  H       2.128141     -2.982206      6.353322
  H      -0.310484     -2.639209      6.648787
  N      -4.225369     -2.398109      4.946354
  H      -4.483038     -1.439734      4.706847
  H      -3.836878     -2.384462      5.889754
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.472700661210
  N      -3.545075     -3.280898      1.975480
  C      -3.528915     -4.167604      0.812913
  C      -3.382081     -5.611326      1.259843
  N      -4.291066     -5.879428      2.401640
  C      -5.695775     -6.071478      1.966345
  C      -6.646655     -5.668291      3.083058
  N      -6.200298     -4.402273      3.673596
  Mo     -4.264668     -4.024092      3.692966
  N      -3.223460     -5.287144      4.890558
  C      -2.717537     -6.460781      4.178954
  C      -3.795260     -6.998078      3.240808
  H      -2.430251     -7.262129      4.880210
  H      -1.803773     -6.220964      3.602794
  H      -4.639619     -7.362440      3.842737
  H      -3.432044     -7.827976      2.606304
  H      -7.657137     -5.585267      2.651387
  H      -6.698295     -6.465435      3.851626
  H      -5.862872     -5.411531      1.104860
  H      -5.862737     -7.113480      1.637950
  H      -2.679068     -3.927671      0.148515
  H      -4.445985     -4.045228      0.195776
  H      -2.355276     -5.765186      1.618827
  H      -3.572508     -6.319014      0.432436
  C      -4.247641     -0.889343      1.752786
  C      -3.111664     -1.911345      1.665428
  C      -1.905374     -1.485614      2.540278
  C      -0.750250     -2.435148      2.396793
  C      -0.625896     -3.535330      3.253929
  C       0.407492     -4.459474      3.095683
  C       1.341616     -4.292862      2.069509
  S       2.636340     -5.493659      1.861613
  C       4.074484     -4.656291      2.479532
  C       5.300947     -5.325512      2.332825
  C       6.469932     -4.756496      2.832964
  C       6.437016     -3.513269      3.472948
  C       5.217754     -2.846654      3.608031
  C       4.037995     -3.410598      3.120289
  C       1.237648     -3.192810      1.204231
  C       0.202429     -2.276325      1.375316
  C      -8.316896     -4.356503      5.017048
  C      -7.231003     -3.556543      4.293277
  C      -7.825471     -2.515735      3.293717
  C      -8.388123     -3.113740      2.038978
  C      -7.567591     -3.278624      0.912367
  C      -8.031922     -3.928267     -0.229628
  C      -9.338993     -4.430900     -0.265080
  S      -9.931652     -5.296994     -1.700866
  C      -9.438491     -6.974002     -1.370645
  C      -9.831200     -7.945903     -2.307558
  C      -9.475810     -9.280668     -2.121103
  C      -8.727416     -9.667583     -1.004638
  C      -8.340206     -8.699868     -0.074613
  C      -8.689919     -7.359584     -0.250292
  C     -10.184521     -4.236889      0.834760
  C      -9.711147     -3.579734      1.969648
  C      -4.671687     -5.177157      6.922437
  C      -3.263777     -5.406109      6.355492
  C      -2.248278     -4.497591      7.082194
  C      -0.787801     -4.743523      6.791678
  C      -0.238643     -6.037307      6.759328
  C       1.121795     -6.243721      6.544164
  C       1.986479     -5.148308      6.393095
  S       3.716790     -5.360652      6.051144
  C       4.282996     -6.438355      7.341959
  C       3.656488     -6.569849      8.589437
  C       4.214472     -7.399854      9.562673
  C       5.403183     -8.091224      9.315721
  C       6.031455     -7.950579      8.075061
  C       5.473878     -7.137648      7.088673
  C       1.456403     -3.853620      6.427874
  C       0.084799     -3.663884      6.607710
  H      -4.678885     -0.873259      2.764054
  H      -3.889549      0.124942      1.515425
  H      -5.051978     -1.143169      1.047033
  H      -2.753037     -1.913105      0.618762
  H      -2.246927     -1.454289      3.587167
  H      -1.602598     -0.469781      2.240666
  H      -1.333707     -3.677136      4.073501
  H       0.513636     -5.294614      3.789105
  H       5.333790     -6.294974      1.830410
  H       7.416522     -5.288240      2.715572
  H       7.354595     -3.070083      3.861178
  H       5.174548     -1.878362      4.110887
  H       3.089785     -2.887713      3.245434
  H       1.993986     -3.051249      0.456842
  H       0.130803     -1.414945      0.705420
  H      -8.975276     -3.671914      5.570627
  H      -7.863697     -5.051757      5.738071
  H      -8.944023     -4.938052      4.327319
  H      -6.698834     -2.954733      5.045493
  H      -7.012688     -1.821701      3.033037
  H      -8.599798     -1.937738      3.823834
  H      -6.540839     -2.907128      0.949019
  H      -7.382573     -4.062475     -1.096025
  H     -10.419286     -7.652523     -3.179765
  H      -9.790065    -10.025542     -2.855548
  H      -8.453486    -10.713584     -0.861793
  H      -7.757599     -8.984388      0.804225
  H      -8.383541     -6.613997      0.483760
  H     -11.208702     -4.611297      0.797310
  H     -10.377067     -3.434547      2.822434
  H      -5.384584     -5.867148      6.450922
  H      -5.016048     -4.152113      6.723657
  H      -4.688075     -5.345162      8.010002
  H      -2.994986     -6.449627      6.603776
  H      -2.410707     -4.621663      8.169009
  H      -2.477236     -3.444882      6.857328
  H      -0.885700     -6.906188      6.897673
  H       1.522289     -7.258085      6.502205
  H       2.735388     -6.025039      8.796865
  H       3.716931     -7.498171     10.529524
  H       5.834111     -8.735968     10.083172
  H       6.958076     -8.487683      7.865691
  H       5.956805     -7.043230      6.114238
  H       2.120469     -2.995754      6.307364
  H      -0.316123     -2.647348      6.614565
  N      -4.206374     -2.399616      4.942378
  H      -4.468277     -1.440640      4.706203
  H      -3.888944     -2.400035      5.910211
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.472794105971
  N      -3.555846     -3.290018      1.973214
  C      -3.541461     -4.179833      0.813316
  C      -3.398124     -5.622412      1.264472
  N      -4.305110     -5.884725      2.409685
  C      -5.711317     -6.074700      1.978659
  C      -6.658351     -5.666972      3.097313
  N      -6.204223     -4.404089      3.688877
  Mo     -4.266976     -4.029890      3.695845
  N      -3.228408     -5.294089      4.892099
  C      -2.727556     -6.470499      4.181169
  C      -3.809744     -7.005444      3.247342
  H      -2.437865     -7.270541      4.882701
  H      -1.816313     -6.233290      3.600030
  H      -4.653161     -7.367402      3.851935
  H      -3.451526     -7.836033      2.610803
  H      -7.668699     -5.576162      2.665956
  H      -6.715853     -6.464975      3.864351
  H      -5.879753     -5.417282      1.115765
  H      -5.881273     -7.117129      1.654098
  H      -2.690465     -3.944327      0.148895
  H      -4.457007     -4.056824      0.194020
  H      -2.370954     -5.777462      1.622076
  H      -3.592149     -6.332497      0.440042
  C      -4.251758     -0.896369      1.755253
  C      -3.119963     -1.922031      1.660480
  C      -1.907038     -1.498966      2.527514
  C      -0.754057     -2.450680      2.378701
  C      -0.629541     -3.551967      3.234654
  C       0.403762     -4.476084      3.075159
  C       1.337138     -4.307882      2.048347
  S       2.635652     -5.505209      1.839820
  C       4.068697     -4.664440      2.466261
  C       5.297426     -5.330299      2.323319
  C       6.463220     -4.758920      2.828689
  C       6.424922     -3.516752      3.470691
  C       5.203367     -2.853755      3.602451
  C       4.026797     -3.419954      3.108981
  C       1.232271     -3.207563      1.183926
  C       0.197207     -2.290882      1.356327
  C      -8.320579     -4.347083      5.032904
  C      -7.230976     -3.553319      4.307877
  C      -7.821509     -2.510881      3.308476
  C      -8.389674     -3.106787      2.055687
  C      -7.570063     -3.279728      0.929001
  C      -8.038968     -3.927144     -0.211913
  C      -9.350034     -4.420497     -0.246523
  S      -9.949294     -5.284528     -1.680391
  C      -9.423945     -6.956068     -1.372071
  C      -9.768642     -7.917156     -2.338580
  C      -9.390878     -9.247757     -2.167176
  C      -8.665683     -9.641073     -1.037614
  C      -8.325461     -8.683886     -0.078730
  C      -8.699625     -7.348185     -0.238001
  C     -10.194109     -4.217754      0.852704
  C      -9.716097     -3.562178      1.986711
  C      -4.669629     -5.180578      6.929593
  C      -3.263526     -5.408869      6.357950
  C      -2.245138     -4.496438      7.075923
  C      -0.786115     -4.750038      6.784484
  C      -0.240731     -6.045358      6.767055
  C       1.118005     -6.257919      6.549463
  C       1.984631     -5.167037      6.380376
  S       3.712510     -5.387773      6.033101
  C       4.284957     -6.439909      7.341950
  C       3.661065     -6.554204      8.592407
  C       4.225991     -7.364114      9.578723
  C       5.418187     -8.052821      9.341445
  C       6.043458     -7.929912      8.097168
  C       5.479492     -7.137066      7.098224
  C       1.458634     -3.870648      6.399777
  C       0.088384     -3.675262      6.582895
  H      -4.680868     -0.884683      2.767484
  H      -3.889063      0.118239      1.525097
  H      -5.058904     -1.140188      1.048793
  H      -2.767640     -1.925052      0.611667
  H      -2.241463     -1.465745      3.576593
  H      -1.603730     -0.483964      2.225529
  H      -1.340387     -3.693230      4.051992
  H       0.510396     -5.312373      3.767303
  H       5.334654     -6.298889      1.819377
  H       7.411375     -5.288014      2.713776
  H       7.339968     -3.071530      3.862747
  H       5.155760     -1.886378      4.106768
  H       3.076640     -2.899789      3.231706
  H       1.988366     -3.065717      0.436434
  H       0.125014     -1.429161      0.687264
  H      -8.972468     -3.658353      5.589164
  H      -7.871855     -5.047291      5.751841
  H      -8.953841     -4.922666      4.343680
  H      -6.695593     -2.952708      5.058847
  H      -7.006168     -1.820826      3.045288
  H      -8.591457     -1.928926      3.840680
  H      -6.540660     -2.915887      0.965304
  H      -7.390064     -4.066842     -1.077957
  H     -10.336359     -7.618736     -3.222669
  H      -9.667619     -9.984098     -2.924904
  H      -8.373189    -10.683827     -0.907468
  H      -7.761823     -8.973616      0.810772
  H      -8.431125     -6.611292      0.519385
  H     -11.220942     -4.584777      0.815852
  H     -10.380953     -3.410988      2.839444
  H      -5.385048     -5.869731      6.460650
  H      -5.015665     -4.155344      6.734527
  H      -4.681618     -5.349436      8.017370
  H      -2.992228     -6.451241      6.607540
  H      -2.406425     -4.610428      8.163907
  H      -2.470640     -3.445583      6.840580
  H      -0.889443     -6.910353      6.920101
  H       1.516301     -7.273358      6.520442
  H       2.737133     -6.011162      8.792174
  H       3.730450     -7.448898     10.547861
  H       5.854786     -8.681456     10.118937
  H       6.972862     -8.465361      7.895284
  H       5.960456     -7.056425      6.121557
  H       2.124300     -3.016357      6.264751
  H      -0.310157     -2.657940      6.577943
  N      -4.188511     -2.401631      4.938817
  H      -4.462308     -1.445674      4.706089
  H      -3.949669     -2.417055      5.929539
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.472883717971
  N      -3.566853     -3.299589      1.973627
  C      -3.554537     -4.191851      0.815559
  C      -3.414049     -5.633709      1.269847
  N      -4.318606     -5.891662      2.418056
  C      -5.726335     -6.078906      1.991051
  C      -6.669697     -5.667719      3.111723
  N      -6.208868     -4.407765      3.704690
  Mo     -4.270683     -4.037061      3.700565
  N      -3.232758     -5.302573      4.894002
  C      -2.737226     -6.481951      4.184125
  C      -3.823630     -7.014284      3.254199
  H      -2.446483     -7.280872      4.886385
  H      -1.827812     -6.248088      3.598785
  H      -4.666370     -7.374298      3.860919
  H      -3.469941     -7.845268      2.615633
  H      -7.680092     -5.570676      2.681130
  H      -6.731367     -6.466938      3.877093
  H      -5.895812     -5.423373      1.127166
  H      -5.899884     -7.121512      1.669494
  H      -2.702317     -3.960340      0.151307
  H      -4.468803     -4.067612      0.194750
  H      -2.386310     -5.790124      1.625259
  H      -3.611724     -6.345465      0.447761
  C      -4.255319     -0.903299      1.759929
  C      -3.128123     -1.933157      1.657715
  C      -1.907620     -1.513045      2.515650
  C      -0.757345     -2.467061      2.360857
  C      -0.633065     -3.569844      3.215159
  C       0.399759     -4.493963      3.054187
  C       1.332507     -4.324161      2.027331
  S       2.634142     -5.518336      1.818130
  C       4.062662     -4.675277      2.451924
  C       5.293250     -5.338260      2.312201
  C       6.456157     -4.765583      2.823106
  C       6.413111     -3.524890      3.467615
  C       5.189696     -2.864908      3.596098
  C       4.016011     -3.432421      3.096845
  C       1.227244     -3.223511      1.163950
  C       0.192604     -2.306359      1.337743
  C      -8.324433     -4.342649      5.049825
  C      -7.231887     -3.553312      4.324498
  C      -7.818883     -2.508154      3.326455
  C      -8.390474     -3.100750      2.074009
  C      -7.570729     -3.279283      0.947808
  C      -8.042810     -3.923406     -0.193292
  C      -9.357281     -4.408572     -0.228912
  S      -9.961305     -5.267304     -1.663822
  C      -9.410070     -6.934438     -1.377127
  C      -9.707943     -7.880279     -2.373702
  C      -9.312621     -9.207731     -2.218057
  C      -8.614588     -9.612682     -1.075415
  C      -8.320291     -8.670412     -0.087107
  C      -8.714020     -7.338365     -0.229477
  C     -10.200809     -4.200035      0.869435
  C      -9.719561     -3.547218      2.003907
  C      -4.664951     -5.187276      6.937839
  C      -3.260849     -5.412344      6.360626
  C      -2.240858     -4.493605      7.067574
  C      -0.783253     -4.754296      6.775280
  C      -0.241694     -6.051101      6.772518
  C       1.115291     -6.270356      6.552477
  C       1.984101     -5.184369      6.365949
  S       3.709573     -5.414276      6.013771
  C       4.288436     -6.437367      7.342588
  C       3.666676     -6.530825      8.595821
  C       4.237431     -7.318162      9.596969
  C       5.432869     -8.005160      9.371370
  C       6.055897     -7.903250      8.124002
  C       5.486523     -7.132988      7.110750
  C       1.462214     -3.886264      6.370421
  C       0.093336     -3.684672      6.556398
  H      -4.682307     -0.894265      2.773063
  H      -3.887536      0.110893      1.535211
  H      -5.065190     -1.138263      1.053292
  H      -2.782882     -1.937571      0.606520
  H      -2.234034     -1.477737      3.567166
  H      -1.603819     -0.499036      2.210980
  H      -1.345576     -3.709992      4.031146
  H       0.506242     -5.331759      3.744502
  H       5.334312     -6.305639      1.806465
  H       7.405724     -5.292684      2.710867
  H       7.325893     -3.078583      3.864358
  H       5.138306     -1.898873      4.102405
  H       3.064342     -2.914753      3.217585
  H       1.983098     -3.081431      0.416390
  H       0.120279     -1.443978      0.669869
  H      -8.970955     -3.651135      5.608989
  H      -7.879272     -5.047568      5.766265
  H      -8.962698     -4.912521      4.360353
  H      -6.694231     -2.954306      5.075204
  H      -7.001351     -1.821009      3.062442
  H      -8.585560     -1.923843      3.860731
  H      -6.539093     -2.922283      0.985097
  H      -7.393576     -4.066968     -1.058509
  H     -10.251899     -7.572551     -3.269619
  H      -9.552532     -9.932045     -2.999506
  H      -8.306981    -10.652781     -0.958473
  H      -7.778642     -8.969592      0.812977
  H      -8.482515     -6.613712      0.551555
  H     -11.229722     -4.561128      0.831982
  H     -10.384069     -3.392152      2.856376
  H      -5.381125     -5.877669      6.472456
  H      -5.015465     -4.163354      6.745340
  H      -4.671708     -5.355730      8.025762
  H      -2.985228     -6.452824      6.612609
  H      -2.400597     -4.595540      8.157066
  H      -2.464327     -3.445365      6.819509
  H      -0.892311     -6.912072      6.939527
  H       1.510914     -7.287002      6.535452
  H       2.740266     -5.988664      8.786448
  H       3.743331     -7.386580     10.568145
  H       5.874289     -8.615905     10.160197
  H       6.987875     -8.437729      7.931240
  H       5.966209     -7.068542      6.132175
  H       2.129720     -3.035868      6.221748
  H      -0.302709     -2.666649      6.539321
  N      -4.170315     -2.405077      4.937153
  H      -4.457716     -1.453159      4.705238
  H      -4.012218     -2.433457      5.943977
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.472974963194
  N      -3.576748     -3.310424      1.976869
  C      -3.563669     -4.205145      0.820484
  C      -3.426025     -5.646672      1.277319
  N      -4.329546     -5.902092      2.426558
  C      -5.738196     -6.085293      2.001494
  C      -6.679498     -5.671546      3.123168
  N      -6.212869     -4.415511      3.720039
  Mo     -4.274628     -4.047911      3.707464
  N      -3.238809     -5.315405      4.897639
  C      -2.748070     -6.498208      4.189766
  C      -3.836485     -7.027184      3.261104
  H      -2.458945     -7.296135      4.893712
  H      -1.838883     -6.268467      3.602516
  H      -4.679944     -7.386268      3.867337
  H      -3.485562     -7.857622      2.620221
  H      -7.689180     -5.567783      2.692078
  H      -6.746316     -6.473058      3.885699
  H      -5.906930     -5.431321      1.136573
  H      -5.915970     -7.127807      1.682315
  H      -2.708536     -3.977442      0.158734
  H      -4.475060     -4.079600      0.196190
  H      -2.398083     -5.804463      1.631645
  H      -3.625813     -6.359485      0.456590
  C      -4.256184     -0.910876      1.764963
  C      -3.134152     -1.945726      1.657666
  C      -1.906559     -1.528806      2.506667
  C      -0.758501     -2.484080      2.345044
  C      -0.634249     -3.589567      3.196186
  C       0.398537     -4.512983      3.032850
  C       1.330632     -4.340123      2.005875
  S       2.635926     -5.530404      1.794751
  C       4.059596     -4.684704      2.437026
  C       5.292517     -5.344185      2.300621
  C       6.452156     -4.769336      2.816689
  C       6.403531     -3.529853      3.463365
  C       5.177880     -2.873671      3.588635
  C       4.007426     -3.443384      3.083891
  C       1.224744     -3.238164      1.145041
  C       0.190289     -2.320872      1.321498
  C      -8.328823     -4.343802      5.064063
  C      -7.232615     -3.557967      4.340731
  C      -7.814450     -2.508177      3.344852
  C      -8.388424     -3.095021      2.091157
  C      -7.567468     -3.278536      0.966157
  C      -8.042024     -3.917812     -0.176258
  C      -9.360177     -4.393225     -0.214932
  S      -9.967895     -5.244462     -1.652853
  C      -9.400310     -6.909306     -1.383940
  C      -9.653060     -7.837505     -2.408940
  C      -9.247693     -9.163489     -2.266428
  C      -8.582927     -9.583941     -1.109489
  C      -8.332678     -8.658834     -0.093375
  C      -8.738342     -7.328858     -0.221778
  C     -10.204255     -4.179188      0.881789
  C      -9.720348     -3.531235      2.018085
  C      -4.660355     -5.197864      6.948844
  C      -3.258231     -5.418207      6.365277
  C      -2.237732     -4.490190      7.058284
  C      -0.781225     -4.756492      6.765221
  C      -0.242805     -6.054356      6.774854
  C       1.112578     -6.279639      6.553021
  C       1.983236     -5.198179      6.352068
  S       3.706524     -5.435679      5.995807
  C       4.291928     -6.429974      7.343529
  C       3.671961     -6.502065      8.599018
  C       4.247115     -7.267561      9.614398
  C       5.445014     -7.954128      9.400356
  C       6.066381     -7.873528      8.150656
  C       5.492942     -7.125056      7.123668
  C       1.464829     -3.898743      6.343877
  C       0.097242     -3.691504      6.531931
  H      -4.680950     -0.899999      2.778674
  H      -3.882691      0.101639      1.541751
  H      -5.068743     -1.139027      1.059150
  H      -2.795192     -1.951824      0.604513
  H      -2.224702     -1.492511      3.560573
  H      -1.602933     -0.515189      2.200497
  H      -1.348391     -3.728879      4.010619
  H       0.504608     -5.353220      3.720362
  H       5.338019     -6.310263      1.792823
  H       7.403367     -5.293695      2.706711
  H       7.313560     -3.081467      3.864111
  H       5.122228     -1.908624      4.096349
  H       3.053839     -2.928639      3.202210
  H       1.980320     -3.094637      0.397751
  H       0.117687     -1.457054      0.655842
  H      -8.971042     -3.650286      5.625838
  H      -7.887891     -5.053839      5.777988
  H      -8.970860     -4.907552      4.372919
  H      -6.694096     -2.961541      5.092896
  H      -6.993970     -1.824326      3.081702
  H      -8.577838     -1.921744      3.881385
  H      -6.533376     -2.929705      1.005966
  H      -7.391290     -4.065438     -1.039755
  H     -10.168372     -7.517332     -3.317460
  H      -9.451934     -9.873915     -3.070321
  H      -8.266034    -10.622542     -1.003452
  H      -7.817700     -8.970705      0.818155
  H      -8.542551     -6.618430      0.581629
  H     -11.235461     -4.533290      0.842112
  H     -10.385269     -3.372627      2.869818
  H      -5.376657     -5.890993      6.487695
  H      -5.017331     -4.175930      6.758483
  H      -4.661086     -5.364732      8.037045
  H      -2.976712     -6.456087      6.620758
  H      -2.395345     -4.577734      8.149413
  H      -2.461715     -3.445811      6.795287
  H      -0.895058     -6.911639      6.953463
  H       1.505757     -7.297192      6.545869
  H       2.743766     -5.959793      8.780663
  H       3.753910     -7.319100     10.587073
  H       5.890289     -8.547779     10.199878
  H       7.000357     -8.407936      7.966940
  H       5.971916     -7.077043      6.143674
  H       2.134020     -3.051980      6.184276
  H      -0.296882     -2.673088      6.504352
  N      -4.150881     -2.410908      4.937318
  H      -4.450393     -1.463765      4.700209
  H      -4.076847     -2.450793      5.954304
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.473068357037
  N      -3.580822     -3.316206      1.987752
  C      -3.559428     -4.211719      0.831298
  C      -3.422244     -5.654131      1.287224
  N      -4.328828     -5.914695      2.431486
  C      -5.736280     -6.094002      2.001769
  C      -6.681662     -5.682244      3.120872
  N      -6.215828     -4.430376      3.726439
  Mo     -4.280149     -4.061367      3.717619
  N      -3.246842     -5.330808      4.904311
  C      -2.755499     -6.515662      4.199630
  C      -3.838844     -7.042036      3.264700
  H      -2.472974     -7.313091      4.906846
  H      -1.842488     -6.288547      3.617311
  H      -4.685770     -7.404899      3.863859
  H      -3.483586     -7.868907      2.621486
  H      -7.689161     -5.574538      2.685831
  H      -6.753363     -6.488056      3.878482
  H      -5.900539     -5.440544      1.136057
  H      -5.917061     -7.135990      1.682427
  H      -2.698247     -3.984991      0.177327
  H      -4.464855     -4.085412      0.199645
  H      -2.395029     -5.811788      1.643985
  H      -3.618119     -6.365656      0.464164
  C      -4.251460     -0.913137      1.772126
  C      -3.133632     -1.952734      1.666773
  C      -1.902224     -1.538089      2.510424
  C      -0.753775     -2.491040      2.342280
  C      -0.628377     -3.600361      3.188625
  C       0.405613     -4.521194      3.022609
  C       1.337310     -4.343061      1.996474
  S       2.644214     -5.530945      1.780321
  C       4.067144     -4.684532      2.423141
  C       5.299941     -5.344336      2.288330
  C       6.459643     -4.769791      2.805265
  C       6.411073     -3.529859      3.450853
  C       5.185528     -2.873465      3.573630
  C       4.015052     -3.443204      3.068275
  C       1.230384     -3.238607      1.140241
  C       0.194880     -2.322438      1.319903
  C      -8.336362     -4.360699      5.062019
  C      -7.236194     -3.573531      4.346775
  C      -7.811038     -2.516803      3.353909
  C      -8.382752     -3.093791      2.094715
  C      -7.558393     -3.276217      0.971667
  C      -8.032114     -3.908640     -0.174998
  C      -9.352327     -4.377076     -0.220611
  S      -9.958093     -5.220305     -1.665141
  C      -9.405358     -6.890558     -1.394473
  C      -9.642148     -7.810714     -2.430058
  C      -9.250711     -9.140934     -2.285517
  C      -8.615864     -9.573062     -1.116142
  C      -8.380243     -8.655377     -0.090073
  C      -8.772725     -7.321461     -0.220501
  C     -10.199438     -4.163034      0.873856
  C      -9.716174     -3.523132      2.015111
  C      -4.657972     -5.212310      6.961849
  C      -3.256927     -5.425554      6.373099
  C      -2.238764     -4.485952      7.051952
  C      -0.781880     -4.751373      6.758648
  C      -0.243585     -6.049164      6.767372
  C       1.111623     -6.275505      6.546993
  C       1.982849     -5.194681      6.348388
  S       3.705912     -5.431286      5.991994
  C       4.293663     -6.414820      7.347014
  C       3.672634     -6.476481      8.602562
  C       4.245312     -7.235011      9.624164
  C       5.442448     -7.925288      9.415873
  C       6.065534     -7.854591      8.166717
  C       5.494530     -7.112885      7.133689
  C       1.464877     -3.894964      6.340772
  C       0.097514     -3.686622      6.527241
  H      -4.672268     -0.887636      2.786431
  H      -3.873436      0.094604      1.537028
  H      -5.067496     -1.143739      1.071453
  H      -2.796779     -1.960105      0.613138
  H      -2.214448     -1.504331      3.566018
  H      -1.600857     -0.522959      2.206727
  H      -1.342998     -3.739267      4.001661
  H       0.510417     -5.365179      3.705685
  H       5.345426     -6.310329      1.781146
  H       7.410729     -5.294809      2.697136
  H       7.320901     -3.081200      3.852978
  H       5.130455     -1.908024      4.080049
  H       3.061567     -2.928625      3.185256
  H       1.985519     -3.091807      0.393656
  H       0.121577     -1.456377      0.657656
  H      -8.980164     -3.668395      5.623654
  H      -7.899604     -5.074067      5.775121
  H      -8.976234     -4.920844      4.365724
  H      -6.701872     -2.980536      5.104643
  H      -6.987302     -1.834972      3.096236
  H      -8.573363     -1.930844      3.892193
  H      -6.522848     -2.933815      1.016723
  H      -7.377483     -4.057474     -1.035439
  H     -10.132951     -7.481370     -3.348832
  H      -9.442054     -9.845142     -3.097738
  H      -8.309086    -10.614692     -1.008450
  H      -7.888430     -8.977107      0.830975
  H      -8.589228     -6.617557      0.590886
  H     -11.231869     -4.512600      0.828904
  H     -10.383230     -3.365554      2.865718
  H      -5.372035     -5.910464      6.504053
  H      -5.023582     -4.193337      6.771976
  H      -4.653683     -5.376072      8.050404
  H      -2.968150     -6.460313      6.632510
  H      -2.394225     -4.560387      8.144265
  H      -2.468917     -3.446111      6.776510
  H      -0.896379     -6.906103      6.944482
  H       1.503967     -7.293174      6.538401
  H       2.745339     -5.931119      8.779972
  H       3.750273     -7.277932     10.596410
  H       5.886539     -8.513904     10.219563
  H       6.999037     -8.391805      7.987559
  H       5.975445     -7.072583      6.154014
  H       2.134845     -3.048739      6.184538
  H      -0.297015     -2.668491      6.499408
  N      -4.142679     -2.418247      4.943771
  H      -4.441284     -1.472214      4.698889
  H      -4.090428     -2.465042      5.962265
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.473130112596
  N      -3.603887     -3.321099      1.989481
  C      -3.593519     -4.218446      0.833760
  C      -3.457444     -5.661635      1.289182
  N      -4.357066     -5.920573      2.438408
  C      -5.767846     -6.092487      2.017355
  C      -6.704279     -5.679380      3.142930
  N      -6.231552     -4.428714      3.746420
  Mo     -4.296898     -4.063046      3.725268
  N      -3.261783     -5.337900      4.904172
  C      -2.779382     -6.526861      4.200759
  C      -3.867773     -7.048982      3.269899
  H      -2.501685     -7.324497      4.909875
  H      -1.865780     -6.307141      3.616288
  H      -4.714367     -7.409367      3.871204
  H      -3.517369     -7.876799      2.625139
  H      -7.715049     -5.571308      2.715808
  H      -6.769578     -6.485590      3.900921
  H      -5.933798     -5.437240      1.153357
  H      -5.956259     -7.133180      1.697486
  H      -2.735631     -3.995081      0.174464
  H      -4.503102     -4.089139      0.209422
  H      -2.428109     -5.823620      1.637914
  H      -3.661294     -6.372003      0.466804
  C      -4.260485     -0.915004      1.771218
  C      -3.148557     -1.961105      1.663655
  C      -1.910021     -1.553825      2.500142
  C      -0.767511     -2.511683      2.324443
  C      -0.642833     -3.623502      3.167697
  C       0.387770     -4.546717      2.996063
  C       1.317004     -4.369470      1.967498
  S       2.621727     -5.558145      1.746300
  C       4.044516     -4.718716      2.400350
  C       5.276432     -5.381849      2.272237
  C       6.434702     -4.810764      2.795925
  C       6.385861     -3.571003      3.441806
  C       5.161710     -2.911329      3.557739
  C       3.992328     -3.477494      3.045514
  C       1.210741     -3.263088      1.114240
  C       0.178589     -2.344401      1.299417
  C      -8.343950     -4.353054      5.094064
  C      -7.245744     -3.568450      4.373311
  C      -7.822328     -2.509565      3.383128
  C      -8.396948     -3.087519      2.125851
  C      -7.575699     -3.269925      1.000933
  C      -8.053408     -3.901424     -0.144223
  C      -9.372695     -4.371412     -0.185266
  S      -9.980163     -5.218892     -1.626906
  C      -9.353649     -6.867719     -1.387559
  C      -9.526120     -7.768008     -2.453004
  C      -9.080917     -9.083769     -2.334577
  C      -8.454123     -9.520591     -1.162551
  C      -8.281680     -8.622629     -0.107304
  C      -8.729704     -7.303597     -0.210868
  C     -10.216307     -4.159548      0.911810
  C      -9.730055     -3.517671      2.051069
  C      -4.649614     -5.207076      6.976742
  C      -3.254466     -5.423189      6.373344
  C      -2.228119     -4.478962      7.033320
  C      -0.773414     -4.752967      6.734279
  C      -0.240683     -6.053569      6.747199
  C       1.113145     -6.287629      6.525119
  C       1.989060     -5.211636      6.319926
  S       3.711188     -5.460296      5.966250
  C       4.298901     -6.411494      7.344981
  C       3.669342     -6.453135      8.597201
  C       4.239507     -7.187683      9.637626
  C       5.443010     -7.873610      9.451432
  C       6.074826     -7.822484      8.205814
  C       5.506615     -7.104645      7.154508
  C       1.476394     -3.909555      6.307190
  C       0.110503     -3.693103      6.495710
  H      -4.680683     -0.883881      2.785862
  H      -3.877248      0.089352      1.531649
  H      -5.079178     -1.144370      1.072624
  H      -2.817135     -1.972122      0.608353
  H      -2.215444     -1.519772      3.557806
  H      -1.605101     -0.540078      2.195484
  H      -1.350754     -3.761047      3.986333
  H       0.491531     -5.392064      3.677445
  H       5.322078     -6.347450      1.764295
  H       7.384907     -5.338056      2.692551
  H       7.294296     -3.125001      3.849210
  H       5.106641     -1.945729      4.063759
  H       3.039568     -2.959703      3.155866
  H       1.964673     -3.116211      0.367292
  H       0.106529     -1.476081      0.640395
  H      -8.984732     -3.659827      5.658188
  H      -7.903908     -5.066481      5.805385
  H      -8.987298     -4.912619      4.400396
  H      -6.707393     -2.976104      5.128604
  H      -6.998085     -1.829236      3.123386
  H      -8.582541     -1.922174      3.922860
  H      -6.540614     -2.926175      1.042387
  H      -7.402323     -4.049155     -1.006977
  H     -10.007373     -7.434098     -3.375116
  H      -9.222262     -9.772396     -3.169966
  H      -8.103396    -10.550224     -1.075691
  H      -7.797304     -8.948808      0.816131
  H      -8.595232     -6.615890      0.623668
  H     -11.247670     -4.512552      0.870703
  H     -10.394211     -3.360685      2.903866
  H      -5.368391     -5.907170      6.527773
  H      -5.020119     -4.189069      6.788003
  H      -4.633996     -5.366076      8.065741
  H      -2.964057     -6.456708      6.636079
  H      -2.376179     -4.538232      8.127311
  H      -2.457495     -3.442369      6.744708
  H      -0.896671     -6.906901      6.930268
  H       1.500458     -7.307271      6.520112
  H       2.737118     -5.910770      8.757694
  H       3.737365     -7.214713     10.606941
  H       5.884920     -8.444018     10.269467
  H       7.013461     -8.356373      8.043768
  H       5.995259     -7.079265      6.178010
  H       2.150462     -3.067269      6.146657
  H      -0.279691     -2.673190      6.463128
  N      -4.128992     -2.413255      4.939837
  H      -4.416160     -1.467087      4.683299
  H      -4.137666     -2.459709      5.959335
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.473213399157
  N      -3.604034     -3.325143      1.999940
  C      -3.592515     -4.224327      0.845457
  C      -3.452759     -5.667440      1.300369
  N      -4.354883     -5.929661      2.446359
  C      -5.764696     -6.099820      2.021197
  C      -6.703386     -5.690431      3.145659
  N      -6.233373     -4.440273      3.751560
  Mo     -4.300155     -4.069590      3.735901
  N      -3.263979     -5.345377      4.913009
  C      -2.782796     -6.537038      4.214049
  C      -3.868975     -7.057415      3.279743
  H      -2.514493     -7.335134      4.926708
  H      -1.863843     -6.322997      3.635454
  H      -4.718062     -7.416087      3.878572
  H      -3.517446     -7.886291      2.637064
  H      -7.713810     -5.584289      2.718717
  H      -6.766125     -6.497190      3.903542
  H      -5.927340     -5.440505      1.159417
  H      -5.952004     -7.139245      1.695975
  H      -2.736537     -3.998596      0.184425
  H      -4.504630     -4.097918      0.224129
  H      -2.424025     -5.827984      1.651463
  H      -3.653081     -6.377213      0.476405
  C      -4.262959     -0.919556      1.779318
  C      -3.150624     -1.965203      1.669551
  C      -1.908924     -1.556172      2.500439
  C      -0.767551     -2.514398      2.322927
  C      -0.643491     -3.627180      3.165133
  C       0.385339     -4.551930      2.992432
  C       1.315228     -4.375230      1.963745
  S       2.617872     -5.565348      1.743323
  C       4.043274     -4.728966      2.396266
  C       5.275042     -5.392399      2.266470
  C       6.433879     -4.820822      2.787414
  C       6.386015     -3.580329      3.432219
  C       5.162358     -2.920248      3.550152
  C       3.992268     -3.486956      3.041162
  C       1.209453     -3.267748      1.110759
  C       0.178561     -2.348340      1.297022
  C      -8.346184     -4.372268      5.098945
  C      -7.249046     -3.583343      4.381242
  C      -7.826598     -2.521408      3.393203
  C      -8.397793     -3.093240      2.130567
  C      -7.574554     -3.272062      1.006591
  C      -8.051209     -3.896626     -0.143325
  C      -9.371218     -4.362244     -0.190465
  S      -9.975658     -5.196023     -1.641563
  C      -9.367562     -6.852581     -1.412506
  C      -9.541494     -7.740209     -2.487843
  C      -9.110384     -9.061453     -2.379841
  C      -8.497015     -9.516280     -1.208014
  C      -8.323501     -8.631084     -0.142492
  C      -8.756117     -7.306339     -0.236541
  C     -10.217042     -4.154979      0.906475
  C      -9.731653     -3.520810      2.050506
  C      -4.634044     -5.198861      6.995044
  C      -3.243168     -5.419112      6.382384
  C      -2.212942     -4.469080      7.027711
  C      -0.758690     -4.745175      6.725939
  C      -0.226256     -6.046548      6.736351
  C       1.128174     -6.281192      6.514478
  C       2.005263     -5.204994      6.311808
  S       3.729081     -5.457253      5.965355
  C       4.310993     -6.398670      7.353830
  C       3.672644     -6.434016      8.601782
  C       4.236009     -7.161687      9.650611
  C       5.442062     -7.846433      9.477353
  C       6.082802     -7.801168      8.236182
  C       5.521282     -7.090183      7.176606
  C       1.492301     -3.902746      6.301325
  C       0.126191     -3.685262      6.489409
  H      -4.677908     -0.884318      2.795550
  H      -3.883547      0.083338      1.530774
  H      -5.085011     -1.155160      1.087750
  H      -2.824397     -1.978191      0.612768
  H      -2.210698     -1.520194      3.559125
  H      -1.605070     -0.543167      2.192032
  H      -1.348145     -3.764716      3.986330
  H       0.488280     -5.396436      3.675506
  H       5.319991     -6.358433      1.758667
  H       7.384021     -5.347989      2.682427
  H       7.294878     -3.134122      3.837151
  H       5.108133     -1.953932      4.055425
  H       3.039872     -2.968477      3.151859
  H       1.963578     -3.120435      0.364292
  H       0.107654     -1.478970      0.638602
  H      -8.991344     -3.682872      5.662537
  H      -7.903551     -5.084562      5.810044
  H      -8.985407     -4.933538      4.403122
  H      -6.712526     -2.992887      5.139134
  H      -7.001990     -1.839268      3.139534
  H      -8.589713     -1.936780      3.931986
  H      -6.538695     -2.930723      1.051649
  H      -7.399009     -4.041615     -1.006159
  H     -10.012077     -7.391463     -3.409620
  H      -9.252113     -9.740108     -3.223033
  H      -8.157289    -10.549963     -1.128613
  H      -7.849334     -8.971817      0.780640
  H      -8.618633     -6.627746      0.604520
  H     -11.249354     -4.504672      0.861371
  H     -10.397634     -3.366448      2.902458
  H      -5.354861     -5.903852      6.556395
  H      -5.007104     -4.182798      6.800101
  H      -4.610645     -5.348532      8.084840
  H      -2.951054     -6.451009      6.650306
  H      -2.355141     -4.516569      8.123121
  H      -2.445217     -3.435512      6.729057
  H      -0.882385     -6.900373      6.917525
  H       1.514564     -7.301421      6.507289
  H       2.738271     -5.892623      8.752148
  H       3.727058     -7.183857     10.616484
  H       5.878137     -8.412040     10.301910
  H       7.023575     -8.333891      8.084143
  H       6.017109     -7.069331      6.203694
  H       2.167286     -3.060435      6.142871
  H      -0.263451     -2.664823      6.458044
  N      -4.132508     -2.414917      4.945279
  H      -4.408254     -1.466812      4.683275
  H      -4.124619     -2.456489      5.965124
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.473268609414
  N      -3.613812     -3.328660      2.001760
  C      -3.602813     -4.231518      0.850525
  C      -3.459002     -5.673654      1.307207
  N      -4.361216     -5.936401      2.453134
  C      -5.771567     -6.106715      2.028422
  C      -6.708158     -5.698975      3.154927
  N      -6.236776     -4.448417      3.760078
  Mo     -4.304217     -4.073844      3.741130
  N      -3.271937     -5.351239      4.918984
  C      -2.789939     -6.543931      4.223244
  C      -3.875784     -7.063819      3.287264
  H      -2.526264     -7.342595      4.937731
  H      -1.868200     -6.332634      3.647753
  H      -4.724920     -7.421815      3.886279
  H      -3.523649     -7.893555      2.646397
  H      -7.719786     -5.593659      2.731055
  H      -6.767401     -6.505174      3.913889
  H      -5.935262     -5.444244      1.168749
  H      -5.957619     -7.145537      1.699717
  H      -2.750682     -4.004367      0.185098
  H      -4.518368     -4.110080      0.232722
  H      -2.430260     -5.831830      1.659405
  H      -3.657231     -6.384173      0.483257
  C      -4.273665     -0.924006      1.772096
  C      -3.161080     -1.969970      1.666291
  C      -1.919019     -1.558542      2.496031
  C      -0.778038     -2.518062      2.320028
  C      -0.655452     -3.633147      3.159144
  C       0.371690     -4.559943      2.983937
  C       1.303747     -4.381808      1.957610
  S       2.602559     -5.575602      1.733476
  C       4.031639     -4.747263      2.382601
  C       5.258622     -5.419250      2.256927
  C       6.420158     -4.855897      2.781072
  C       6.379766     -3.614820      3.423779
  C       5.160652     -2.945166      3.536302
  C       3.987959     -3.504026      3.025253
  C       1.200116     -3.270609      1.108585
  C       0.169813     -2.351042      1.296391
  C      -8.345082     -4.385156      5.115218
  C      -7.250863     -3.593567      4.395438
  C      -7.832783     -2.529433      3.411888
  C      -8.405414     -3.097966      2.148022
  C      -7.583803     -3.271532      1.022587
  C      -8.061688     -3.891179     -0.129507
  C      -9.381595     -4.357256     -0.177077
  S      -9.987086     -5.184647     -1.630953
  C      -9.354482     -6.834281     -1.423552
  C      -9.506844     -7.708075     -2.513074
  C      -9.059057     -9.024779     -2.420879
  C      -8.449485     -9.488346     -1.251003
  C      -8.297499     -8.616939     -0.171125
  C      -8.747369     -7.297046     -0.249052
  C     -10.226229     -4.155753      0.921784
  C      -9.739649     -3.525834      2.067714
  C      -4.622352     -5.186308      7.010376
  C      -3.236942     -5.413318      6.388232
  C      -2.202065     -4.458671      7.018661
  C      -0.749201     -4.740225      6.715322
  C      -0.220016     -6.043296      6.723266
  C       1.134231     -6.280879      6.499441
  C       2.014108     -5.206166      6.297967
  S       3.738506     -5.466020      5.955772
  C       4.316219     -6.390689      7.356941
  C       3.670646     -6.417003      8.600980
  C       4.230863     -7.132430      9.659856
  C       5.440513     -7.813668      9.500506
  C       6.088102     -7.777500      8.262731
  C       5.530070     -7.078670      7.193395
  C       1.503870     -3.902573      6.290056
  C       0.138076     -3.682064      6.479092
  H      -4.686439     -0.884129      2.789129
  H      -3.897730      0.078492      1.514575
  H      -5.097333     -1.166539      1.085108
  H      -2.836170     -1.986751      0.609305
  H      -2.220709     -1.520607      3.554316
  H      -1.614510     -0.546328      2.184614
  H      -1.358514     -3.774061      3.980623
  H       0.473123     -5.405708      3.664936
  H       5.297817     -6.386640      1.752790
  H       7.367004     -5.390712      2.681603
  H       7.291206     -3.176095      3.832873
  H       5.112119     -1.978819      4.040996
  H       3.039704     -2.979326      3.133652
  H       1.955335     -3.121623      0.363521
  H       0.100546     -1.479564      0.639919
  H      -8.989700     -3.698256      5.681886
  H      -7.898556     -5.097837      5.823329
  H      -8.985212     -4.946286      4.420466
  H      -6.711692     -3.004903      5.152728
  H      -7.009044     -1.845158      3.160309
  H      -8.596403     -1.947505      3.952707
  H      -6.547996     -2.928645      1.067697
  H      -7.411678     -4.030712     -0.994841
  H      -9.974012     -7.351295     -3.433134
  H      -9.183812     -9.692745     -3.274902
  H      -8.096822    -10.518285     -1.183566
  H      -7.827291     -8.965054      0.750908
  H      -8.627119     -6.628809      0.603590
  H     -11.258708     -4.505396      0.876472
  H     -10.404650     -3.375090      2.920767
  H      -5.345695     -5.896985      6.586876
  H      -4.996376     -4.173395      6.805353
  H      -4.590273     -5.322671      8.101551
  H      -2.943717     -6.443372      6.662105
  H      -2.338403     -4.493569      8.115500
  H      -2.434544     -3.428545      6.708212
  H      -0.877926     -6.896408      6.902741
  H       1.518203     -7.302651      6.489820
  H       2.732947     -5.878788      8.740147
  H       3.716679     -7.147873     10.622940
  H       5.873406     -8.370003     10.332931
  H       7.031981     -8.307250      8.121327
  H       6.031430     -7.064876      6.223490
  H       2.181018     -3.061776      6.131046
  H      -0.249096     -2.660378      6.449312
  N      -4.134561     -2.411716      4.941984
  H      -4.384397     -1.459729      4.666305
  H      -4.132544     -2.443439      5.962702
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.473322481661
  N      -3.623375     -3.335554      2.007878
  C      -3.613961     -4.242608      0.860039
  C      -3.469307     -5.683738      1.318323
  N      -4.373257     -5.945688      2.463218
  C      -5.784099     -6.112449      2.038406
  C      -6.718094     -5.705742      3.167399
  N      -6.241864     -4.457254      3.773422
  Mo     -4.308870     -4.082675      3.750501
  N      -3.284694     -5.364974      4.927000
  C      -2.804998     -6.560149      4.234849
  C      -3.891471     -7.074699      3.296284
  H      -2.549631     -7.360189      4.950483
  H      -1.879312     -6.355200      3.662855
  H      -4.741448     -7.430478      3.895452
  H      -3.540799     -7.905566      2.656154
  H      -7.730077     -5.596563      2.745838
  H      -6.777825     -6.512142      3.925804
  H      -5.947263     -5.444859      1.182531
  H      -5.971094     -7.149176      1.704251
  H      -2.764702     -4.016118      0.190447
  H      -4.532189     -4.124732      0.244228
  H      -2.441336     -5.841090      1.673025
  H      -3.665304     -6.394109      0.493919
  C      -4.277447     -0.929334      1.774944
  C      -3.168943     -1.979696      1.667119
  C      -1.920999     -1.570252      2.490044
  C      -0.785021     -2.535361      2.310284
  C      -0.666491     -3.652774      3.146637
  C       0.357576     -4.582848      2.969345
  C       1.290924     -4.405139      1.943672
  S       2.588932     -5.599461      1.723338
  C       4.018601     -4.771308      2.374387
  C       5.245353     -5.444356      2.251660
  C       6.406173     -4.877722      2.772350
  C       6.365629     -3.632816      3.408909
  C       5.146876     -2.962249      3.519559
  C       3.974744     -3.524074      3.012123
  C       1.189652     -3.292258      1.095157
  C       0.162339     -2.370523      1.284946
  C      -8.345412     -4.393038      5.137552
  C      -7.252438     -3.602247      4.414452
  C      -7.836944     -2.536200      3.434742
  C      -8.414172     -3.102597      2.172102
  C      -7.595051     -3.277614      1.044941
  C      -8.077038     -3.891956     -0.108038
  C      -9.399201     -4.352336     -0.154432
  S     -10.010979     -5.169356     -1.610517
  C      -9.345106     -6.809404     -1.437271
  C      -9.458516     -7.657084     -2.551779
  C      -8.986393     -8.966794     -2.484997
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  C      -8.276410     -8.602713     -0.211026
  C      -8.751603     -7.290612     -0.263138
  C     -10.241151     -4.150785      0.946640
  C      -9.750322     -3.525039      2.093082
  C      -4.605225     -5.173192      7.031728
  C      -3.228258     -5.410469      6.395287
  C      -2.186192     -4.448192      7.000748
  C      -0.735595     -4.739219      6.695278
  C      -0.210735     -6.043536      6.708565
  C       1.142985     -6.285144      6.484172
  C       2.025759     -5.213937      6.276100
  S       3.750476     -5.484455      5.940410
  C       4.322527     -6.381161      7.362011
  C       3.666281     -6.393118      8.601123
  C       4.223374     -7.087603      9.675949
  C       5.439310     -7.762007      9.537386
  C       6.096861     -7.740531      8.303836
  C       5.542547     -7.062562      7.218969
  C       1.519402     -3.909408      6.261580
  C       0.154388     -3.684812      6.451891
  H      -4.685904     -0.885270      2.793457
  H      -3.901606      0.070912      1.511085
  H      -5.105124     -1.172709      1.094299
  H      -2.849371     -2.000629      0.608539
  H      -2.216785     -1.528272      3.549986
  H      -1.613520     -0.560904      2.173583
  H      -1.369324     -3.794805      3.968981
  H       0.458061     -5.428794      3.650946
  H       5.284673     -6.415161      1.752143
  H       7.352690     -5.412845      2.674525
  H       7.276540     -3.191785      3.814142
  H       5.097907     -1.992641      4.019497
  H       3.026458     -2.997551      3.117325
  H       1.945783     -3.143283      0.351005
  H       0.095847     -1.497409      0.630032
  H      -8.986751     -3.705970      5.707507
  H      -7.897169     -5.107540      5.842866
  H      -8.988815     -4.952245      4.444443
  H      -6.708849     -3.015752      5.170204
  H      -7.013115     -1.852252      3.182683
  H      -8.598828     -1.954118      3.977960
  H      -6.557827     -2.938116      1.088899
  H      -7.430012     -4.030099     -0.976202
  H      -9.914218     -7.284212     -3.471158
  H      -9.079822     -9.614405     -3.358558
  H      -8.017606    -10.472493     -1.268277
  H      -7.817127     -8.965664      0.710552
  H      -8.661966     -6.642241      0.608915
  H     -11.275290     -4.495656      0.902528
  H     -10.413314     -3.373559      2.947546
  H      -5.333775     -5.890732      6.630272
  H      -4.980275     -4.163356      6.814233
  H      -4.558829     -5.291721      8.124632
  H      -2.932900     -6.437693      6.677654
  H      -2.314330     -4.460529      8.099452
  H      -2.417939     -3.424118      6.669597
  H      -0.870315     -6.894264      6.893124
  H       1.524637     -7.307692      6.480536
  H       2.722957     -5.860665      8.723435
  H       3.701661     -7.092338     10.635114
  H       5.869015     -8.301981     10.382387
  H       7.046030     -8.264948      8.178537
  H       6.051698     -7.060245      6.253096
  H       2.198979     -3.071721      6.094789
  H      -0.229804     -2.662337      6.417868
  N      -4.131816     -2.412733      4.941096
  H      -4.353272     -1.458404      4.648835
  H      -4.156461     -2.432733      5.961766
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.473359890327
  N      -3.630995     -3.340059      2.010584
  C      -3.618588     -4.250183      0.865175
  C      -3.474571     -5.690343      1.326452
  N      -4.380810     -5.951145      2.469852
  C      -5.791336     -6.116923      2.043968
  C      -6.725395     -5.709248      3.172929
  N      -6.247216     -4.461726      3.779161
  Mo     -4.313972     -4.087606      3.754674
  N      -3.295032     -5.370193      4.933288
  C      -2.815098     -6.567154      4.244054
  C      -3.900607     -7.080455      3.303260
  H      -2.563030     -7.366908      4.961270
  H      -1.887725     -6.365119      3.673468
  H      -4.750946     -7.436171      3.901968
  H      -3.549190     -7.911665      2.663745
  H      -7.736957     -5.597414      2.750831
  H      -6.787648     -6.515673      3.930837
  H      -5.954127     -5.448442      1.188681
  H      -5.978945     -7.153188      1.709003
  H      -2.768191     -4.025278      0.196588
  H      -4.534753     -4.134565      0.245891
  H      -2.447455     -5.846429      1.684334
  H      -3.667695     -6.401830      0.502342
  C      -4.283747     -0.933833      1.772484
  C      -3.176132     -1.985456      1.667688
  C      -1.927739     -1.574813      2.489786
  C      -0.791901     -2.540563      2.309789
  C      -0.675083     -3.660287      3.143166
  C       0.348543     -4.590690      2.963900
  C       1.282535     -4.410849      1.939543
  S       2.578763     -5.606824      1.715240
  C       4.010721     -4.780400      2.362505
  C       5.234581     -5.458618      2.242139
  C       6.397586     -4.895530      2.762367
  C       6.362197     -3.649169      3.395982
  C       5.146160     -2.973409      3.504059
  C       3.971836     -3.531446      2.996654
  C       1.183210     -3.295352      1.094644
  C       0.156446     -2.373253      1.286280
  C      -8.349137     -4.397492      5.146010
  C      -7.256060     -3.606910      4.422728
  C      -7.840501     -2.538961      3.445762
  C      -8.419560     -3.102191      2.182660
  C      -7.601341     -3.274360      1.054059
  C      -8.083910     -3.886498     -0.099829
  C      -9.405868     -4.349059     -0.145594
  S     -10.018153     -5.166964     -1.601495
  C      -9.329505     -6.799141     -1.441740
  C      -9.425259     -7.638960     -2.563946
  C      -8.935821     -8.942836     -2.505514
  C      -8.338910     -9.425624     -1.337282
  C      -8.242590     -8.587375     -0.224713
  C      -8.735344     -7.281661     -0.268534
  C     -10.246767     -4.149910      0.956601
  C      -9.755559     -3.525128      2.103721
  C      -4.599346     -5.161504      7.045314
  C      -3.227110     -5.405759      6.401313
  C      -2.179922     -4.440306      6.992696
  C      -0.730678     -4.736804      6.685908
  C      -0.209125     -6.042132      6.698362
  C       1.144029     -6.285962      6.474128
  C       2.028837     -5.216658      6.267059
  S       3.753122     -5.491935      5.933469
  C       4.322461     -6.379159      7.362171
  C       3.663143     -6.384963      8.599795
  C       4.219116     -7.072446      9.679956
  C       5.436125     -7.746324      9.548010
  C       6.096433     -7.731343      8.315691
  C       5.543679     -7.060189      7.225677
  C       1.525971     -3.910818      6.252681
  C       0.161621     -3.684080      6.443098
  H      -4.690947     -0.884549      2.791329
  H      -3.907823      0.065021      1.503680
  H      -5.112844     -1.179374      1.094138
  H      -2.855856     -2.008158      0.609409
  H      -2.222256     -1.531840      3.549883
  H      -1.620263     -0.565777      2.172429
  H      -1.379139     -3.804185      3.964082
  H       0.448160     -5.439260      3.642035
  H       5.269843     -6.430991      1.745740
  H       7.341685     -5.435038      2.667003
  H       7.274826     -3.211155      3.801248
  H       5.100990     -2.002659      4.001752
  H       3.025740     -3.000894      3.100324
  H       1.939903     -3.145105      0.351354
  H       0.090941     -1.498519      0.633674
  H      -8.987700     -3.710181      5.718767
  H      -7.901684     -5.114705      5.848827
  H      -8.995113     -4.953672      4.452872
  H      -6.710447     -3.022197      5.178553
  H      -7.016624     -1.854692      3.194098
  H      -8.601418     -1.958081      3.991564
  H      -6.564298     -2.934533      1.097916
  H      -7.437574     -4.022171     -0.968887
  H      -9.880730     -7.264089     -3.482733
  H      -9.015280     -9.584478     -3.385031
  H      -7.952878    -10.445079     -1.296235
  H      -7.782752     -8.951488      0.696095
  H      -8.658725     -6.638939      0.608350
  H     -11.280285     -4.496819      0.913294
  H     -10.417676     -3.376604      2.959413
  H      -5.331831     -5.883133      6.658065
  H      -4.974630     -4.153365      6.819555
  H      -4.544197     -5.268213      8.139230
  H      -2.931139     -6.431446      6.688513
  H      -2.303692     -4.441042      8.091666
  H      -2.410725     -3.419523      6.651803
  H      -0.870102     -6.891581      6.882638
  H       1.524052     -7.309041      6.470891
  H       2.718724     -5.852993      8.716636
  H       3.695335     -7.072510     10.638019
  H       5.864928     -8.280397     10.397238
  H       7.046605     -8.255459      8.195600
  H       6.055101     -7.062893      6.261050
  H       2.207216     -3.074535      6.086087
  H      -0.220309     -2.660770      6.410192
  N      -4.137828     -2.412538      4.938602
  H      -4.344455     -1.458493      4.637447
  H      -4.173403     -2.425266      5.959007
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.473408748599
  N      -3.643640     -3.353591      2.019495
  C      -3.625735     -4.270136      0.879170
  C      -3.485089     -5.708031      1.348076
  N      -4.395842     -5.964405      2.488703
  C      -5.805452     -6.126815      2.060028
  C      -6.740828     -5.715172      3.187027
  N      -6.259061     -4.469376      3.793442
  Mo     -4.324944     -4.098255      3.767148
  N      -3.314902     -5.380361      4.950647
  C      -2.836339     -6.582580      4.269209
  C      -3.919909     -7.093593      3.324635
  H      -2.592201     -7.380461      4.991480
  H      -1.905237     -6.388557      3.701751
  H      -4.772063     -7.447778      3.921683
  H      -3.567933     -7.926073      2.686746
  H      -7.751098     -5.597984      2.761714
  H      -6.809883     -6.521515      3.944233
  H      -5.965579     -5.458143      1.204297
  H      -5.995585     -7.162643      1.725377
  H      -2.771086     -4.050340      0.214308
  H      -4.536549     -4.157010      0.251915
  H      -2.459766     -5.862926      1.711740
  H      -3.674264     -6.422901      0.525886
  C      -4.291883     -0.946927      1.769201
  C      -3.186754     -2.001735      1.671021
  C      -1.936626     -1.588113      2.489437
  C      -0.801401     -2.554802      2.309393
  C      -0.688510     -3.677928      3.138921
  C       0.334272     -4.608788      2.958251
  C       1.269037     -4.426927      1.935348
  S       2.562661     -5.625395      1.707518
  C       3.999126     -4.798794      2.345566
  C       5.219405     -5.483248      2.225461
  C       6.386620     -4.923267      2.740341
  C       6.359116     -3.673895      3.368255
  C       5.146454     -2.992284      3.475912
  C       3.968049     -3.547049      2.973437
  C       1.173775     -3.308421      1.094890
  C       0.148838     -2.384439      1.288740
  C      -8.360363     -4.399980      5.161502
  C      -7.264808     -3.612525      4.438900
  C      -7.844876     -2.542746      3.462875
  C      -8.426044     -3.104066      2.200478
  C      -7.607902     -3.279019      1.071387
  C      -8.092485     -3.887413     -0.082970
  C      -9.416214     -4.346585     -0.128596
  S     -10.033269     -5.159020     -1.585344
  C      -9.303655     -6.776468     -1.456468
  C      -9.361547     -7.593139     -2.598307
  C      -8.842421     -8.886511     -2.560055
  C      -8.252117     -9.380248     -1.392949
  C      -8.192673     -8.564209     -0.260832
  C      -8.716710     -7.270340     -0.283873
  C     -10.255702     -4.145801      0.973921
  C      -9.762794     -3.522596      2.121241
  C      -4.589098     -5.143477      7.075076
  C      -3.225231     -5.395119      6.417809
  C      -2.172214     -4.419745      6.979534
  C      -0.725109     -4.725554      6.671887
  C      -0.210032     -6.032829      6.684337
  C       1.141708     -6.282321      6.459474
  C       2.030637     -5.217656      6.251643
  S       3.753110     -5.502653      5.917318
  C       4.322430     -6.372699      7.356724
  C       3.659920     -6.369808      8.593000
  C       4.217322     -7.043637      9.681149
  C       5.437874     -7.713123      9.558377
  C       6.101099     -7.707313      8.327279
  C       5.547559     -7.049537      7.229517
  C       1.534668     -3.909114      6.236321
  C       0.171889     -3.676849      6.428157
  H      -4.698550     -0.886969      2.787729
  H      -3.913488      0.049045      1.492654
  H      -5.122352     -1.195055      1.093177
  H      -2.865468     -2.029268      0.613141
  H      -2.227161     -1.541431      3.550293
  H      -1.629879     -0.579984      2.168795
  H      -1.395344     -3.823079      3.957253
  H       0.431701     -5.461339      3.631629
  H       5.248315     -6.458307      1.734325
  H       7.327627     -5.468383      2.646183
  H       7.274988     -3.238444      3.770410
  H       5.107157     -2.019333      3.969433
  H       3.024887     -3.012018      3.078119
  H       1.931321     -3.157592      0.352611
  H       0.085672     -1.507495      0.639628
  H      -8.994290     -3.710272      5.737199
  H      -7.916687     -5.121869      5.862090
  H      -9.010543     -4.950760      4.467506
  H      -6.716958     -3.029845      5.194782
  H      -7.019251     -1.861027      3.210181
  H      -8.603300     -1.959817      4.010257
  H      -6.569813     -2.943619      1.115515
  H      -7.446508     -4.023527     -0.951936
  H      -9.810887     -7.208266     -3.516174
  H      -8.893032     -9.510548     -3.454178
  H      -7.842276    -10.391144     -1.368138
  H      -7.738539     -8.937688      0.659389
  H      -8.670803     -6.645023      0.608139
  H     -11.289794     -4.490932      0.931311
  H     -10.424336     -3.373153      2.977518
  H      -5.324300     -5.876589      6.716982
  H      -4.971378     -4.142260      6.832094
  H      -4.516957     -5.225271      8.170065
  H      -2.924406     -6.416304      6.715525
  H      -2.288648     -4.394894      8.078782
  H      -2.403686     -3.406996      6.616566
  H      -0.874130     -6.879358      6.869212
  H       1.517857     -7.306746      6.456861
  H       2.712552     -5.841029      8.702379
  H       3.691273     -7.037028     10.638058
  H       5.868032     -8.235704     10.414008
  H       7.054197     -8.228292      8.214504
  H       6.061781     -7.059081      6.266188
  H       2.219014     -3.076101      6.068551
  H      -0.205623     -2.652087      6.394870
  N      -4.148981     -2.414110      4.936575
  H      -4.330970     -1.461396      4.619391
  H      -4.208992     -2.411920      5.955621
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.473436708310
  N      -3.648860     -3.361230      2.024369
  C      -3.628136     -4.281016      0.886667
  C      -3.490394     -5.717599      1.360601
  N      -4.403363     -5.969979      2.500181
  C      -5.812247     -6.130641      2.069731
  C      -6.749031     -5.715859      3.194360
  N      -6.266739     -4.470335      3.799531
  Mo     -4.332023     -4.101483      3.773400
  N      -3.324025     -5.380992      4.960840
  C      -2.847624     -6.587071      4.284663
  C      -3.930383     -7.097856      3.339260
  H      -2.608152     -7.382920      5.010606
  H      -1.914444     -6.398677      3.718734
  H      -4.784077     -7.449885      3.935331
  H      -3.578553     -7.931781      2.703302
  H      -7.758112     -5.597315      2.766691
  H      -6.821713     -6.521603      3.951848
  H      -5.970172     -5.463369      1.212661
  H      -6.004151     -7.166657      1.736881
  H      -2.770156     -4.064858      0.224809
  H      -4.535656     -4.168047      0.254819
  H      -2.465920     -5.872523      1.726572
  H      -3.678803     -6.435021      0.540440
  C      -4.295900     -0.954674      1.764889
  C      -3.191262     -2.010515      1.672484
  C      -1.941348     -1.594354      2.489986
  C      -0.805801     -2.560625      2.310766
  C      -0.694616     -3.684377      3.139869
  C       0.328081     -4.615124      2.959729
  C       1.262952     -4.433334      1.937268
  S       2.555438     -5.633151      1.709682
  C       3.995100     -4.804560      2.339475
  C       5.214334     -5.490593      2.216160
  C       6.384304     -4.930278      2.724480
  C       6.360613     -3.678973      3.349042
  C       5.149010     -2.996049      3.459674
  C       3.967895     -3.551096      2.963464
  C       1.169269     -3.314812      1.096939
  C       0.145136     -2.389723      1.290812
  C      -8.367857     -4.400465      5.167223
  C      -7.272061     -3.613190      4.445275
  C      -7.851245     -2.543262      3.469030
  C      -8.432691     -3.103345      2.206006
  C      -7.614227     -3.279401      1.076827
  C      -8.098697     -3.888131     -0.077499
  C      -9.422571     -4.347396     -0.123283
  S     -10.040032     -5.161467     -1.579677
  C      -9.290260     -6.770871     -1.463771
  C      -9.339804     -7.580386     -2.610926
  C      -8.803931     -8.867255     -2.582068
  C      -8.204988     -9.360937     -1.419237
  C      -8.153611     -8.551681     -0.281801
  C      -8.694501     -7.264797     -0.295523
  C     -10.262100     -4.145322      0.978958
  C      -9.769426     -3.521053      2.126179
  C      -4.584438     -5.128122      7.091011
  C      -3.224519     -5.384965      6.427489
  C      -2.167364     -4.406214      6.974633
  C      -0.721297     -4.717385      6.666183
  C      -0.210708     -6.026294      6.675855
  C       1.140385     -6.279874      6.451483
  C       2.032889     -5.218004      6.246845
  S       3.754297     -5.507734      5.912754
  C       4.322667     -6.374762      7.354525
  C       3.657810     -6.372270      8.589449
  C       4.214279     -7.044381      9.679156
  C       5.436164     -7.712012      9.559278
  C       6.101784     -7.705941      8.329641
  C       5.549347     -7.049731      7.230417
  C       1.541624     -3.907550      6.233878
  C       0.179664     -3.671168      6.425429
  H      -4.704926     -0.888993      2.781963
  H      -3.915296      0.039630      1.485656
  H      -5.125018     -1.204097      1.087746
  H      -2.867867     -2.041010      0.615182
  H      -2.230750     -1.545550      3.551124
  H      -1.635683     -0.586515      2.167672
  H      -1.402645     -3.828947      3.957146
  H       0.424870     -5.468592      3.632321
  H       5.240043     -6.466838      1.727095
  H       7.324142     -5.476584      2.627508
  H       7.278329     -3.242851      3.745792
  H       5.112641     -2.021353      3.949984
  H       3.025557     -3.014580      3.070227
  H       1.926859     -3.164680      0.354621
  H       0.082597     -1.512480      0.642106
  H      -9.000314     -3.710585      5.744352
  H      -7.925196     -5.124021      5.866619
  H      -9.019355     -4.949267      4.472796
  H      -6.724277     -3.030674      5.201296
  H      -7.025235     -1.862194      3.216028
  H      -8.609070     -1.960046      4.016870
  H      -6.575779     -2.945531      1.121168
  H      -7.451845     -4.025648     -0.945802
  H      -9.795035     -7.195108     -3.525829
  H      -8.848069     -9.485878     -3.480532
  H      -7.781591    -10.366419     -1.402238
  H      -7.692320     -8.925210      0.634908
  H      -8.654386     -6.644382      0.599605
  H     -11.295922     -4.491371      0.936843
  H     -10.431269     -3.371176      2.982293
  H      -5.321344     -5.867006      6.747568
  H      -4.970914     -4.130241      6.839025
  H      -4.503725     -5.196833      8.186426
  H      -2.922478     -6.404246      6.730494
  H      -2.280184     -4.369008      8.073644
  H      -2.398652     -3.396882      6.602079
  H      -0.877450     -6.871061      6.858590
  H       1.513239     -7.305386      6.446742
  H       2.709368     -5.845011      8.696589
  H       3.686172     -7.038107     10.634930
  H       5.865813     -8.233093     10.416145
  H       7.055853     -8.225685      8.219192
  H       6.065792     -7.058929      6.268261
  H       2.228642     -3.076178      6.069528
  H      -0.194359     -2.645022      6.394078
  N      -4.160916     -2.413463      4.935499
  H      -4.328582     -1.460784      4.611368
  H      -4.223326     -2.402861      5.954558
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.473472277644
  N      -3.656381     -3.380151      2.034567
  C      -3.631514     -4.306877      0.902683
  C      -3.498773     -5.740700      1.387026
  N      -4.415358     -5.983607      2.525622
  C      -5.823213     -6.141249      2.091704
  C      -6.762637     -5.719814      3.211373
  N      -6.279065     -4.474157      3.814291
  Mo     -4.343252     -4.109182      3.787216
  N      -3.336736     -5.382212      4.982424
  C      -2.866550     -6.597160      4.317896
  C      -3.948934     -7.108368      3.372698
  H      -2.636606     -7.388536      5.052025
  H      -1.929211     -6.421149      3.754680
  H      -4.806070     -7.453840      3.967671
  H      -3.598896     -7.946864      2.741924
  H      -7.769610     -5.599914      2.778868
  H      -6.841472     -6.523861      3.970401
  H      -5.976323     -5.477207      1.231196
  H      -6.017952     -7.178117      1.762843
  H      -2.768461     -4.097369      0.245111
  H      -4.534711     -4.194966      0.264692
  H      -2.475578     -5.895863      1.756398
  H      -3.687160     -6.463700      0.571636
  C      -4.304134     -0.975050      1.757765
  C      -3.199106     -2.031209      1.674043
  C      -1.948641     -1.609178      2.487920
  C      -0.812362     -2.574572      2.310691
  C      -0.704103     -3.699002      3.139650
  C       0.317932     -4.630439      2.960989
  C       1.253861     -4.449513      1.939656
  S       2.544509     -5.651798      1.713758
  C       3.988918     -4.819687      2.328594
  C       5.207535     -5.505588      2.196466
  C       6.381477     -4.943676      2.693651
  C       6.362274     -3.690633      3.315478
  C       5.151387     -3.007983      3.434352
  C       3.966363     -3.564877      2.949537
  C       1.163107     -3.330804      1.099409
  C       0.140263     -2.403814      1.292380
  C      -8.380619     -4.401900      5.181133
  C      -7.283769     -3.615862      4.459941
  C      -7.860890     -2.546087      3.482142
  C      -8.441615     -3.106342      2.218662
  C      -7.621800     -3.287062      1.091056
  C      -8.106647     -3.894545     -0.063395
  C      -9.431994     -4.349085     -0.111135
  S     -10.052803     -5.156093     -1.569806
  C      -9.271238     -6.752207     -1.484719
  C      -9.299973     -7.537982     -2.648602
  C      -8.739345     -8.814637     -2.643573
  C      -8.135589     -9.320547     -1.488467
  C      -8.105183     -8.534729     -0.333943
  C      -8.671619     -7.258987     -0.323563
  C     -10.272221     -4.143636      0.989590
  C      -9.779247     -3.519563      2.136894
  C      -4.574178     -5.101013      7.121360
  C      -3.220569     -5.365026      6.447898
  C      -2.158268     -4.378003      6.967963
  C      -0.714039     -4.698157      6.658605
  C      -0.211333     -6.010165      6.664184
  C       1.138235     -6.271962      6.438841
  C       2.037279     -5.215343      6.237545
  S       3.756391     -5.514909      5.902185
  C       4.325387     -6.371984      7.349791
  C       3.657047     -6.367850      8.582460
  C       4.212877     -7.033553      9.676365
  C       5.437848     -7.696519      9.562927
  C       6.107118     -7.692089      8.335601
  C       5.555503     -7.042063      7.232448
  C       1.554026     -3.901513      6.229052
  C       0.193741     -3.656850      6.421082
  H      -4.717533     -0.903012      2.772369
  H      -3.920984      0.017428      1.475593
  H      -5.130421     -1.226884      1.077910
  H      -2.874781     -2.067823      0.617072
  H      -2.235317     -1.555435      3.549594
  H      -1.645572     -0.602070      2.160674
  H      -1.413833     -3.841771      3.955416
  H       0.413123     -5.484398      3.633443
  H       5.229432     -6.482678      1.708801
  H       7.320649     -5.490021      2.589911
  H       7.282824     -3.252846      3.703676
  H       5.118684     -2.031855      3.922235
  H       3.024753     -3.028488      3.062982
  H       1.921149     -3.182038      0.357260
  H       0.079247     -1.526089      0.644052
  H      -9.011504     -3.711403      5.759383
  H      -7.939414     -5.127312      5.879733
  H      -9.033500     -4.948389      4.486078
  H      -6.736675     -3.032952      5.215952
  H      -7.033543     -1.866775      3.228976
  H      -8.618205     -1.960942      4.028621
  H      -6.582153     -2.957277      1.136555
  H      -7.458481     -4.034681     -0.930127
  H      -9.757421     -7.142506     -3.557955
  H      -8.767746     -9.414936     -3.554969
  H      -7.692110    -10.317326     -1.490610
  H      -7.640626     -8.918511      0.576944
  H      -8.648318     -6.656520      0.584588
  H     -11.306961     -4.486817      0.946739
  H     -10.442258     -3.366323      2.991452
  H      -5.311328     -5.850905      6.802256
  H      -4.970299     -4.110838      6.853523
  H      -4.480313     -5.146747      8.216791
  H      -2.915040     -6.379967      6.761955
  H      -2.264226     -4.316790      8.066447
  H      -2.390876     -3.376315      6.575742
  H      -0.882803     -6.851691      6.844056
  H       1.504489     -7.299917      6.429716
  H       2.706092     -5.844313      8.684729
  H       3.681544     -7.025930     10.630308
  H       5.867173     -8.212772     10.422933
  H       7.063563     -8.208321      8.230210
  H       6.075478     -7.052170      6.272233
  H       2.245866     -3.073481      6.068602
  H      -0.173937     -2.628163      6.392114
  N      -4.176954     -2.412026      4.933308
  H      -4.323590     -1.460517      4.595730
  H      -4.253484     -2.384605      5.951177
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.473498039543
  N      -3.659684     -3.391353      2.040493
  C      -3.632107     -4.323173      0.913044
  C      -3.503161     -5.754920      1.404962
  N      -4.422044     -5.989675      2.543343
  C      -5.829358     -6.146101      2.106825
  C      -6.771061     -5.719460      3.222170
  N      -6.287446     -4.472986      3.823007
  Mo     -4.351113     -4.110266      3.795399
  N      -3.343649     -5.376845      4.996978
  C      -2.878460     -6.598478      4.341580
  C      -3.960559     -7.111180      3.397595
  H      -2.655018     -7.386147      5.081676
  H      -1.938253     -6.431237      3.780523
  H      -4.820571     -7.451016      3.991594
  H      -3.611675     -7.953654      2.771768
  H      -7.776365     -5.600161      2.785936
  H      -6.853687     -6.521500      3.983102
  H      -5.978630     -5.485767      1.242929
  H      -6.025482     -7.184035      1.782013
  H      -2.765611     -4.118297      0.258478
  H      -4.533023     -4.212200      0.271645
  H      -2.480712     -5.910700      1.776120
  H      -3.692649     -6.482061      0.593535
  C      -4.308221     -0.987679      1.747299
  C      -3.202400     -2.043799      1.672966
  C      -1.952931     -1.617174      2.486038
  C      -0.815769     -2.581723      2.312065
  C      -0.708963     -3.704612      3.143385
  C       0.312873     -4.636681      2.968050
  C       1.249879     -4.458564      1.946921
  S       2.538830     -5.663285      1.725497
  C       3.987503     -4.827721      2.325974
  C       5.206312     -5.512002      2.184698
  C       6.383627     -4.946879      2.669845
  C       6.367491     -3.692003      3.288298
  C       5.156555     -3.011011      3.416293
  C       3.968150     -3.571463      2.944343
  C       1.160298     -3.341673      1.103746
  C       0.138007     -2.413593      1.294040
  C      -8.389211     -4.400475      5.189153
  C      -7.292741     -3.614384      4.467602
  C      -7.870357     -2.546024      3.487994
  C      -8.450697     -3.108567      2.225115
  C      -7.630321     -3.293993      1.098903
  C      -8.115217     -3.904146     -0.054090
  C      -9.440904     -4.356965     -0.101649
  S     -10.063539     -5.165488     -1.558601
  C      -9.254476     -6.748597     -1.492179
  C      -9.275709     -7.523004     -2.663629
  C      -8.693138     -8.789670     -2.673939
  C      -8.074479     -9.296334     -1.527058
  C      -8.052060     -8.522021     -0.364691
  C      -8.640850     -7.256801     -0.338750
  C     -10.281832     -4.147266      0.997703
  C      -9.788895     -3.519973      2.143370
  C      -4.572843     -5.077079      7.136668
  C      -3.221275     -5.346340      6.461649
  C      -2.157124     -4.354476      6.966999
  C      -0.713679     -4.679943      6.658228
  C      -0.216836     -5.994153      6.657103
  C       1.131837     -6.261718      6.431156
  C       2.036395     -5.208656      6.235566
  S       3.753977     -5.514103      5.897663
  C       4.322729     -6.376417      7.342385
  C       3.652233     -6.379410      8.573726
  C       4.206779     -7.049663      9.665462
  C       5.433024     -7.710114      9.551218
  C       6.104567     -7.698515      8.325171
  C       5.554215     -7.043784      7.224287
  C       1.558834     -3.892731      6.234468
  C       0.199629     -3.641945      6.426916
  H      -4.727242     -0.910871      2.759316
  H      -3.923002      0.003460      1.462594
  H      -5.130719     -1.242497      1.063935
  H      -2.876133     -2.086374      0.616730
  H      -2.239738     -1.559771      3.547541
  H      -1.651303     -0.610773      2.155286
  H      -1.419966     -3.845051      3.958290
  H       0.406911     -5.488681      3.643182
  H       5.225659     -6.490056      1.698722
  H       7.322938     -5.491763      2.558626
  H       7.290551     -3.251276      3.666623
  H       5.126708     -2.033400      3.901559
  H       3.026606     -3.036421      3.064903
  H       1.918613     -3.194989      0.361280
  H       0.077869     -1.537006      0.643891
  H      -9.020842     -3.710172      5.766766
  H      -7.947254     -5.124881      5.888439
  H      -9.041493     -4.948047      4.494414
  H      -6.746722     -3.029991      5.223115
  H      -7.042537     -1.867535      3.234208
  H      -8.627730     -1.959526      4.032812
  H      -6.590148     -2.965515      1.144046
  H      -7.466262     -4.047619     -0.919747
  H      -9.744052     -7.126865     -3.567067
  H      -8.716167     -9.381086     -3.591230
  H      -7.613489    -10.284808     -1.541337
  H      -7.576447     -8.906859      0.540093
  H      -8.623953     -6.663483      0.575773
  H     -11.316929     -4.489395      0.955249
  H     -10.452568     -3.363056      2.996593
  H      -5.308313     -5.833154      6.828393
  H      -4.973972     -4.091939      6.857911
  H      -4.475781     -5.109339      8.232113
  H      -2.915065     -6.358564      6.783920
  H      -2.259972     -4.278423      8.065103
  H      -2.390752     -3.357352      6.562658
  H      -0.892350     -6.833661      6.831167
  H       1.492572     -7.291517      6.415430
  H       2.700195     -5.858016      8.676965
  H       3.673389     -7.047234     10.618328
  H       5.861451     -8.230347     10.409251
  H       7.062107     -8.212467      8.219116
  H       6.076376     -7.047986      6.265143
  H       2.254696     -3.067140      6.078858
  H      -0.163119     -2.611407      6.402526
  N      -4.191550     -2.406038      4.931129
  H      -4.319851     -1.454787      4.584361
  H      -4.268990     -2.367556      5.948917
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.473515918745
  N      -3.661570     -3.401970      2.044910
  C      -3.631063     -4.338359      0.921245
  C      -3.504536     -5.768451      1.419001
  N      -4.425229     -5.996602      2.557277
  C      -5.832448     -6.152510      2.119027
  C      -6.775314     -5.722351      3.231649
  N      -6.290784     -4.475456      3.831586
  Mo     -4.354308     -4.113782      3.801570
  N      -3.344548     -5.374788      5.007020
  C      -2.884475     -6.602095      4.358945
  C      -3.967800     -7.115811      3.417075
  H      -2.665577     -7.386957      5.103600
  H      -1.942416     -6.441980      3.798521
  H      -4.829743     -7.450358      4.011483
  H      -3.620866     -7.962049      2.795378
  H      -7.779407     -5.603090      2.792993
  H      -6.860717     -6.522790      3.994120
  H      -5.979031     -5.494612      1.252806
  H      -6.029062     -7.191215      1.796834
  H      -2.762493     -4.136297      0.268521
  H      -4.530809     -4.229437      0.277655
  H      -2.482746     -5.924345      1.791858
  H      -3.694518     -6.498683      0.610527
  C      -4.313262     -0.999996      1.741674
  C      -3.206172     -2.055085      1.670913
  C      -1.956027     -1.624120      2.480987
  C      -0.817885     -2.587823      2.308847
  C      -0.711793     -3.710158      3.140989
  C       0.310056     -4.642771      2.967609
  C       1.249510     -4.464792      1.948655
  S       2.538321     -5.670264      1.730158
  C       3.988052     -4.831823      2.322358
  C       5.208176     -5.511762      2.172515
  C       6.386404     -4.943857      2.652110
  C       6.369727     -3.690227      3.273020
  C       5.157426     -3.013083      3.409247
  C       3.968071     -3.576623      2.943495
  C       1.160715     -3.348054      1.104705
  C       0.137593     -2.420503      1.292325
  C      -8.393083     -4.402024      5.197064
  C      -7.296255     -3.616485      4.475165
  C      -7.873907     -2.548436      3.494664
  C      -8.453707     -3.111555      2.231643
  C      -7.632803     -3.299363      1.106598
  C      -8.117951     -3.909231     -0.046380
  C      -9.444357     -4.359370     -0.095026
  S     -10.068931     -5.162919     -1.553469
  C      -9.249880     -6.740992     -1.502582
  C      -9.264082     -7.502131     -2.682700
  C      -8.673512     -8.764835     -2.706419
  C      -8.053732     -9.280495     -1.564356
  C      -8.038851     -8.519654     -0.393101
  C      -8.635734     -7.258667     -0.353800
  C     -10.285973     -4.147880      1.003429
  C      -9.792742     -3.520647      2.148974
  C      -4.566957     -5.060816      7.148959
  C      -3.216963     -5.333611      6.471283
  C      -2.151178     -4.337450      6.964802
  C      -0.708580     -4.666784      6.655585
  C      -0.215506     -5.982462      6.650593
  C       1.132452     -6.253723      6.424597
  C       2.040639     -5.202835      6.232732
  S       3.757550     -5.512399      5.896502
  C       4.322757     -6.375768      7.342078
  C       3.650106     -6.377873      8.571883
  C       4.200922     -7.050020      9.664416
  C       5.425707     -7.713240      9.552348
  C       6.099401     -7.702450      8.327618
  C       5.552797     -7.045733      7.226087
  C       1.566605     -3.885722      6.235694
  C       0.208131     -3.631006      6.427689
  H      -4.735229     -0.923461      2.752431
  H      -3.928146     -0.008995      1.456666
  H      -5.133542     -1.256340      1.056324
  H      -2.881716     -2.101943      0.614330
  H      -2.241725     -1.563609      3.542641
  H      -1.656070     -0.618421      2.146297
  H      -1.424207     -3.849398      3.954797
  H       0.403114     -5.493492      3.644449
  H       5.228053     -6.488637      1.684134
  H       7.326948     -5.485203      2.534145
  H       7.293598     -3.247209      3.646619
  H       5.127509     -2.036430      3.896568
  H       3.025477     -3.045044      3.070582
  H       1.920132     -3.201348      0.362942
  H       0.078266     -1.544275      0.641177
  H      -9.025523     -3.711601      5.773444
  H      -7.950845     -5.125372      5.897360
  H      -9.044469     -4.950675      4.502526
  H      -6.750851     -3.031371      5.230477
  H      -7.045459     -1.870257      3.241795
  H      -8.631764     -1.961486      4.038240
  H      -6.592154     -2.972152      1.152194
  H      -7.468657     -4.053641     -0.911546
  H      -9.732824     -7.098727     -3.582559
  H      -8.690812     -9.345576     -3.630577
  H      -7.586075    -10.265520     -1.588830
  H      -7.562835     -8.911937      0.508093
  H      -8.624501     -6.676163      0.567789
  H     -11.321801     -4.487673      0.960203
  H     -10.456934     -3.361978      3.001281
  H      -5.301719     -5.819931      6.845707
  H      -4.970947     -4.078353      6.864875
  H      -4.467958     -5.086056      8.244657
  H      -2.909576     -6.343325      6.800030
  H      -2.250573     -4.250110      8.062406
  H      -2.386247     -3.344532      6.550913
  H      -0.893485     -6.820554      6.821374
  H       1.489532     -7.284727      6.405719
  H       2.699017     -5.854675      8.673507
  H       3.665737     -7.046693     10.616103
  H       5.851122     -8.235464     10.410665
  H       7.055966     -8.218337      8.223182
  H       6.076690     -7.050569      6.268080
  H       2.265380     -3.061789      6.083035
  H      -0.151241     -2.599139      6.406620
  N      -4.195629     -2.402249      4.928286
  H      -4.320013     -1.453080      4.574383
  H      -4.283665     -2.356041      5.944674
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.473533993188
  N      -3.664285     -3.410994      2.048179
  C      -3.630357     -4.352942      0.929040
  C      -3.506620     -5.781103      1.433009
  N      -4.429581     -6.002382      2.570791
  C      -5.836884     -6.157763      2.131073
  C      -6.780484     -5.723845      3.241392
  N      -6.294296     -4.476580      3.840402
  Mo     -4.357900     -4.115728      3.807067
  N      -3.346611     -5.371442      5.016085
  C      -2.891747     -6.604733      4.375969
  C      -3.976109     -7.119189      3.436040
  H      -2.677532     -7.386722      5.125062
  H      -1.948003     -6.451898      3.816235
  H      -4.839697     -7.448477      4.031005
  H      -3.630912     -7.969310      2.818643
  H      -7.783607     -5.603807      2.800754
  H      -6.868773     -6.522198      4.005594
  H      -5.980963     -5.502097      1.262767
  H      -6.033751     -7.197147      1.811218
  H      -2.759771     -4.153799      0.278249
  H      -4.528562     -4.247005      0.282692
  H      -2.485805     -5.937191      1.808506
  H      -3.696518     -6.514261      0.627270
  C      -4.317713     -1.010850      1.731685
  C      -3.209746     -2.065523      1.667128
  C      -1.959888     -1.629946      2.475174
  C      -0.820680     -2.593004      2.306451
  C      -0.715282     -3.714425      3.139730
  C       0.306956     -4.647359      2.969136
  C       1.249240     -4.469782      1.952121
  S       2.537562     -5.676161      1.736877
  C       3.988650     -4.834202      2.319922
  C       5.210311     -5.508878      2.159951
  C       6.389750     -4.937319      2.632318
  C       6.372625     -3.685060      3.255672
  C       5.158644     -3.012952      3.402570
  C       3.968104     -3.580412      2.944754
  C       1.161310     -3.353362      1.107339
  C       0.137110     -2.426693      1.291856
  C      -8.396488     -4.399496      5.206012
  C      -7.299287     -3.615983      4.482138
  C      -7.876675     -2.549455      3.499742
  C      -8.457835     -3.115519      2.238880
  C      -7.637986     -3.307748      1.114023
  C      -8.124979     -3.919577     -0.036998
  C      -9.452003     -4.368054     -0.083365
  S     -10.080295     -5.171996     -1.539492
  C      -9.239920     -6.738828     -1.505458
  C      -9.243424     -7.487190     -2.693951
  C      -8.636780     -8.741820     -2.731253
  C      -8.011172     -9.261851     -1.594460
  C      -8.007392     -8.513987     -0.414731
  C      -8.620746     -7.261533     -0.361749
  C     -10.292613     -4.152835      1.015210
  C      -9.797686     -3.522791      2.158375
  C      -4.563274     -5.041046      7.158409
  C      -3.214600     -5.318665      6.479821
  C      -2.147804     -4.317715      6.960789
  C      -0.705844     -4.650944      6.652094
  C      -0.216651     -5.967848      6.642033
  C       1.130723     -6.242341      6.416453
  C       2.042659     -5.193713      6.229604
  S       3.759310     -5.507491      5.895490
  C       4.317714     -6.379725      7.338520
  C       3.643015     -6.382547      8.567272
  C       4.188439     -7.061696      9.658273
  C       5.409720     -7.731261      9.545637
  C       6.085356     -7.719767      8.321736
  C       5.544161     -7.056048      7.221712
  C       1.572264     -3.875545      6.237537
  C       0.214440     -3.617248      6.429234
  H      -4.743511     -0.932741      2.740936
  H      -3.932754     -0.020339      1.444368
  H      -5.135599     -1.270294      1.044491
  H      -2.886035     -2.118334      0.610760
  H      -2.245716     -1.565956      3.536517
  H      -1.660918     -0.625333      2.136389
  H      -1.429677     -3.853155      3.951967
  H       0.398455     -5.496719      3.647565
  H       5.230763     -6.484547      1.669130
  H       7.331809     -5.474358      2.506232
  H       7.297664     -3.239046      3.622973
  H       5.128797     -2.037527      3.892456
  H       3.024238     -3.053375      3.080509
  H       1.922223     -3.206423      0.366488
  H       0.078968     -1.551258      0.639489
  H      -9.029902     -3.707671      5.779596
  H      -7.953965     -5.120222      5.908912
  H      -9.046860     -4.950879      4.512756
  H      -6.753471     -3.029600      5.236201
  H      -7.047464     -1.872606      3.245759
  H      -8.633949     -1.960600      4.042106
  H      -6.596950     -2.981466      1.157736
  H      -7.476851     -4.066229     -0.902644
  H      -9.716654     -7.080002     -3.589740
  H      -8.645740     -9.312253     -3.661825
  H      -7.530547    -10.240282     -1.629066
  H      -7.527648     -8.910181      0.482753
  H      -8.618452     -6.690054      0.567007
  H     -11.328970     -4.491131      0.973616
  H     -10.460939     -3.361051      3.010804
  H      -5.297446     -5.802293      6.859414
  H      -4.968016     -4.061095      6.867955
  H      -4.464191     -5.058881      8.254259
  H      -2.906576     -6.325518      6.816490
  H      -2.244345     -4.217834      8.057837
  H      -2.384425     -3.329497      6.536022
  H      -0.897313     -6.804557      6.807954
  H       1.484204     -7.274441      6.393892
  H       2.694490     -5.854657      8.669418
  H       3.651804     -7.058639     10.609131
  H       5.830857     -8.259224     10.402498
  H       7.039442     -8.240293      8.216792
  H       6.069425     -7.060483      6.264417
  H       2.274098     -3.053612      6.087876
  H      -0.141542     -2.584271      6.412670
  N      -4.199411     -2.395866      4.924438
  H      -4.315508     -1.448980      4.561929
  H      -4.297244     -2.342493      5.939487
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.473545137994
  N      -3.664245     -3.414600      2.047630
  C      -3.628855     -4.359481      0.930611
  C      -3.506633     -5.786579      1.437692
  N      -4.430436     -6.004501      2.575462
  C      -5.837991     -6.160297      2.135985
  C      -6.781222     -5.724385      3.245799
  N      -6.293820     -4.476666      3.843500
  Mo     -4.357567     -4.115950      3.807340
  N      -3.343337     -5.368320      5.017095
  C      -2.891513     -6.604558      4.380647
  C      -3.977775     -7.119788      3.443149
  H      -2.677952     -7.384922      5.131635
  H      -1.948022     -6.454908      3.819565
  H      -4.841107     -7.446299      4.040112
  H      -3.634260     -7.972154      2.827812
  H      -7.784188     -5.603615      2.804998
  H      -6.870578     -6.521243      4.011278
  H      -5.981832     -5.505679      1.266824
  H      -6.034697     -7.200085      1.817420
  H      -2.757452     -4.161735      0.280533
  H      -4.526151     -4.255303      0.282624
  H      -2.486364     -5.942705      1.814591
  H      -3.696391     -6.521032      0.633182
  C      -4.319679     -1.015763      1.725272
  C      -3.210854     -2.069711      1.662928
  C      -1.961233     -1.630822      2.469600
  C      -0.820761     -2.592970      2.303561
  C      -0.715094     -3.713586      3.137767
  C       0.308297     -4.645735      2.969336
  C       1.252746     -4.467271      1.954406
  S       2.542221     -5.672664      1.741513
  C       3.992394     -4.827016      2.320878
  C       5.216119     -5.495792      2.153317
  C       6.395163     -4.921166      2.623249
  C       6.375454     -3.671580      3.251588
  C       5.159115     -3.005241      3.406421
  C       3.969086     -3.575832      2.951109
  C       1.164930     -3.351197      1.109133
  C       0.138916     -2.426147      1.290902
  C      -8.395623     -4.396285      5.209411
  C      -7.298257     -3.614609      4.483648
  C      -7.875432     -2.549558      3.499776
  C      -8.458013     -3.117165      2.240337
  C      -7.639583     -3.310792      1.114573
  C      -8.128033     -3.924094     -0.035134
  C      -9.455185     -4.373076     -0.079123
  S     -10.085894     -5.178193     -1.533636
  C      -9.240896     -6.742412     -1.504754
  C      -9.244251     -7.488601     -2.694760
  C      -8.633898     -8.741321     -2.735879
  C      -8.004722     -9.261696     -1.601240
  C      -8.001233     -8.516100     -0.420038
  C      -8.618360     -7.265666     -0.363296
  C     -10.294308     -4.156542      1.020452
  C      -9.797999     -3.524711      2.162039
  C      -4.559757     -5.032811      7.159252
  C      -3.211095     -5.311512      6.480870
  C      -2.144280     -4.308954      6.958042
  C      -0.702434     -4.643412      6.650066
  C      -0.214622     -5.960646      6.637188
  C       1.132740     -6.235719      6.413146
  C       2.046041     -5.187657      6.230447
  S       3.763252     -5.502512      5.900248
  C       4.313285     -6.385486      7.339918
  C       3.638322     -6.386203      8.568601
  C       4.177592     -7.073723      9.657386
  C       5.392828     -7.753783      9.542569
  C       6.068696     -7.744407      8.318726
  C       5.533532     -7.072436      7.220737
  C       1.576993     -3.869108      6.240534
  C       0.219195     -3.610131      6.430918
  H      -4.747430     -0.938375      2.733836
  H      -3.935510     -0.025048      1.438008
  H      -5.136256     -1.276445      1.036981
  H      -2.887978     -2.125464      0.606537
  H      -2.247418     -1.564698      3.530735
  H      -1.663119     -0.626892      2.128198
  H      -1.430967     -3.852638      3.948800
  H       0.399236     -5.494509      3.648490
  H       5.238812     -6.469229      1.658211
  H       7.339053     -5.453443      2.491000
  H       7.300371     -3.223075      3.616502
  H       5.127312     -2.032060      3.900581
  H       3.023380     -3.053759      3.093375
  H       1.927125     -3.203378      0.369111
  H       0.081197     -1.551435      0.637599
  H      -9.029589     -3.702938      5.780438
  H      -7.953278     -5.114679      5.914681
  H      -9.045334     -4.950004      4.517470
  H      -6.751700     -3.027302      5.236568
  H      -7.046013     -1.873414      3.244578
  H      -8.632159     -1.959767      4.041913
  H      -6.598508     -2.984484      1.156473
  H      -7.481169     -4.071548     -0.901633
  H      -9.720528     -7.080984     -3.588786
  H      -8.642612     -9.309820     -3.667618
  H      -7.521043    -10.238611     -1.638500
  H      -7.518925     -8.912568      0.475927
  H      -8.616414     -6.696496      0.566749
  H     -11.330651     -4.495181      0.980697
  H     -10.460037     -3.362189      3.015347
  H      -5.294060     -5.793240      6.858891
  H      -4.963286     -4.052512      6.868470
  H      -4.461884     -5.050817      8.255356
  H      -2.902626     -6.317086      6.820670
  H      -2.240378     -4.205142      8.054696
  H      -2.381304     -3.322372      6.529808
  H      -0.896403     -6.796989      6.799753
  H       1.485115     -7.268113      6.389271
  H       2.694516     -5.850235      8.672371
  H       3.640969     -7.069011     10.608219
  H       5.809163     -8.288212     10.397707
  H       7.018065     -8.273201      8.212062
  H       6.058517     -7.078901      6.263314
  H       2.280150     -3.047783      6.093788
  H      -0.135513     -2.576789      6.417157
  N      -4.198233     -2.392379      4.920917
  H      -4.317782     -1.447163      4.556235
  H      -4.296719     -2.338073      5.935540
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.473557188505
  N      -3.668504     -3.422210      2.047452
  C      -3.631770     -4.372264      0.934570
  C      -3.511854     -5.797431      1.447273
  N      -4.437077     -6.010432      2.584778
  C      -5.844795     -6.165399      2.145755
  C      -6.787012     -5.726258      3.255173
  N      -6.296763     -4.478509      3.850993
  Mo     -4.360558     -4.118204      3.809737
  N      -3.343781     -5.366818      5.020175
  C      -2.897421     -6.608305      4.390269
  C      -3.986220     -7.123603      3.455780
  H      -2.686764     -7.385814      5.144908
  H      -1.953748     -6.465483      3.827803
  H      -4.849216     -7.445688      4.055441
  H      -3.645596     -7.979229      2.843316
  H      -7.789859     -5.603190      2.814430
  H      -6.878340     -6.521248      4.022082
  H      -5.988174     -5.511459      1.276022
  H      -6.042240     -7.205304      1.828357
  H      -2.759165     -4.177636      0.285291
  H      -4.527329     -4.270601      0.283828
  H      -2.492455     -5.953500      1.826526
  H      -3.701130     -6.534167      0.644753
  C      -4.324749     -1.025261      1.713964
  C      -3.215482     -2.079133      1.656595
  C      -1.966058     -1.635682      2.460850
  C      -0.824255     -2.597006      2.298528
  C      -0.719058     -3.717388      3.133014
  C       0.305969     -4.648232      2.967201
  C       1.253116     -4.468292      1.954847
  S       2.544149     -5.672269      1.744447
  C       3.993389     -4.821316      2.318107
  C       5.219752     -5.482020      2.139105
  C       6.398586     -4.903372      2.605000
  C       6.375859     -3.657686      3.240679
  C       5.156462     -2.999577      3.407636
  C       3.966891     -3.574190      2.956160
  C       1.166195     -3.352154      1.109760
  C       0.138244     -2.428717      1.288773
  C      -8.396770     -4.391897      5.219267
  C      -7.299279     -3.613525      4.490184
  C      -7.875815     -2.550436      3.504429
  C      -8.461860     -3.120633      2.248002
  C      -7.646207     -3.317800      1.120502
  C      -8.137879     -3.933195     -0.026564
  C      -9.465547     -4.382066     -0.065869
  S     -10.101235     -5.189877     -1.516753
  C      -9.234486     -6.742180     -1.503150
  C      -9.224728     -7.476540     -2.700563
  C      -8.598312     -8.720909     -2.752377
  C      -7.965468     -9.244239     -1.621035
  C      -7.974883     -8.510311     -0.432474
  C      -8.608592     -7.268792     -0.364996
  C     -10.301529     -4.162365      1.035479
  C      -9.802186     -3.527403      2.174016
  C      -4.549142     -5.016805      7.166908
  C      -3.203849     -5.299548      6.483115
  C      -2.134605     -4.293203      6.946207
  C      -0.693479     -4.632260      6.638787
  C      -0.209088     -5.950473      6.623856
  C       1.138173     -6.228141      6.402691
  C       2.054482     -5.182262      6.224939
  S       3.772613     -5.501825      5.903218
  C       4.308059     -6.393730      7.342836
  C       3.630332     -6.386588      8.570144
  C       4.158667     -7.081343      9.659585
  C       5.365582     -7.776433      9.546867
  C       6.044281     -7.774910      8.324544
  C       5.519841     -7.095912      7.225661
  C       1.588899     -3.862505      6.235607
  C       0.231304     -3.600917      6.423397
  H      -4.755044     -0.945651      2.721465
  H      -3.941041     -0.034964      1.424549
  H      -5.140006     -1.288672      1.024900
  H      -2.893065     -2.140050      0.600519
  H      -2.251989     -1.565772      3.521771
  H      -1.668976     -0.632984      2.115271
  H      -1.436996     -3.857825      3.941947
  H       0.395787     -5.497241      3.646191
  H       5.245002     -6.452086      1.637695
  H       7.344744     -5.429168      2.463444
  H       7.300754     -3.205855      3.601853
  H       5.122190     -2.029771      3.908082
  H       3.018847     -3.059046      3.108346
  H       1.930088     -3.203041      0.370956
  H       0.081438     -1.554424      0.634975
  H      -9.030247     -3.695923      5.787602
  H      -7.954916     -5.107768      5.927226
  H      -9.046892     -4.947893      4.529556
  H      -6.750712     -3.025266      5.240996
  H      -7.045839     -1.876305      3.245931
  H      -8.630479     -1.958086      4.046707
  H      -6.604730     -2.992614      1.159058
  H      -7.493460     -4.082868     -0.894554
  H      -9.703458     -7.065734     -3.591943
  H      -8.596738     -9.280077     -3.689836
  H      -7.468694    -10.214297     -1.666515
  H      -7.489937     -8.909250      0.461019
  H      -8.617030     -6.709271      0.570742
  H     -11.337910     -4.501397      0.999547
  H     -10.461818     -3.362552      3.028887
  H      -5.285643     -5.777843      6.873529
  H      -4.953095     -4.037424      6.873608
  H      -4.446174     -5.029627      8.262730
  H      -2.893398     -6.302422      6.828935
  H      -2.227783     -4.176910      8.041868
  H      -2.372065     -3.311282      6.507561
  H      -0.893209     -6.785348      6.782982
  H       1.488125     -7.261290      6.378540
  H       2.693042     -5.838943      8.672105
  H       3.620090     -7.070680     10.609312
  H       5.773411     -8.316247     10.402688
  H       6.987055     -8.315762      8.219478
  H       6.046453     -7.109053      6.269182
  H       2.294730     -3.042934      6.092558
  H      -0.120631     -2.566693      6.411583
  N      -4.197198     -2.388235      4.914444
  H      -4.312697     -1.445446      4.542805
  H      -4.305229     -2.329007      5.927851
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.473565023074
  N      -3.667211     -3.423997      2.044347
  C      -3.632292     -4.375422      0.932520
  C      -3.512928     -5.799901      1.447104
  N      -4.437523     -6.011471      2.585463
  C      -5.845396     -6.167130      2.147954
  C      -6.786599     -5.726218      3.257636
  N      -6.295500     -4.477695      3.850899
  Mo     -4.359223     -4.117236      3.807404
  N      -3.338796     -5.363423      5.017327
  C      -2.894435     -6.606461      4.389108
  C      -3.985468     -7.123062      3.457668
  H      -2.682573     -7.382486      5.144917
  H      -1.951972     -6.465271      3.824315
  H      -4.847129     -7.443418      4.060173
  H      -3.646744     -7.980215      2.846233
  H      -7.789802     -5.602940      2.817730
  H      -6.877647     -6.519993      4.025870
  H      -5.989950     -5.513933      1.277732
  H      -6.043051     -7.207449      1.831889
  H      -2.759961     -4.182308      0.282311
  H      -4.527866     -4.273899      0.281769
  H      -2.493435     -5.955870      1.826030
  H      -3.702822     -6.537504      0.645478
  C      -4.324716     -1.028197      1.707032
  C      -3.214660     -2.081382      1.651681
  C      -1.966135     -1.635438      2.455891
  C      -0.822917     -2.595587      2.296229
  C      -0.717121     -3.715008      3.131945
  C       0.309680     -4.644207      2.968038
  C       1.257659     -4.463639      1.956631
  S       2.551060     -5.665440      1.748202
  C       3.998058     -4.809925      2.321213
  C       5.227234     -5.463485      2.135123
  C       6.404550     -4.881082      2.600308
  C       6.377327     -3.638712      3.242389
  C       5.154907     -2.987949      3.416661
  C       3.967064     -3.566272      2.965612
  C       1.170519     -3.348268      1.110837
  C       0.140867     -2.426194      1.287835
  C      -8.394410     -4.387713      5.220512
  C      -7.297287     -3.611035      4.489252
  C      -7.873971     -2.549762      3.501872
  C      -8.461952     -3.121401      2.246859
  C      -7.648078     -3.319612      1.118025
  C      -8.141345     -3.936536     -0.027575
  C      -9.469049     -4.386057     -0.064190
  S     -10.107325     -5.195986     -1.513039
  C      -9.239894     -6.748057     -1.500155
  C      -9.233267     -7.484492     -2.696281
  C      -8.606176     -8.728634     -2.747781
  C      -7.969501     -9.249632     -1.617415
  C      -7.975638     -8.513547     -0.430138
  C      -8.610016     -7.272292     -0.363010
  C     -10.303126     -4.165163      1.038351
  C      -9.802193     -3.528691      2.175380
  C      -4.544551     -5.013411      7.164097
  C      -3.199375     -5.295378      6.480299
  C      -2.130558     -4.288758      6.942852
  C      -0.689215     -4.628182      6.637139
  C      -0.205423     -5.946563      6.620971
  C       1.142147     -6.224376      6.401861
  C       2.059045     -5.178683      6.227708
  S       3.778077     -5.498967      5.910397
  C       4.304636     -6.401751      7.346269
  C       3.627731     -6.390438      8.574077
  C       4.148985     -7.093657      9.661231
  C       5.348316     -7.801300      9.545906
  C       6.026422     -7.803908      8.323385
  C       5.508614     -7.116630      7.226509
  C       1.594184     -3.858469      6.239093
  C       0.236317     -3.596863      6.424716
  H      -4.756207     -0.948321      2.713936
  H      -3.941558     -0.037644      1.417945
  H      -5.138959     -1.292524      1.017186
  H      -2.891448     -2.143696      0.595894
  H      -2.252853     -1.563898      3.516513
  H      -1.669905     -0.633069      2.108722
  H      -1.435860     -3.856339      3.940163
  H       0.399815     -5.492938      3.647408
  H       5.255997     -6.430534      1.628042
  H       7.352977     -5.401122      2.452826
  H       7.301027     -3.183810      3.602654
  H       5.116896     -2.020934      3.922216
  H       3.016633     -3.056909      3.123347
  H       1.935008     -3.198601      0.372324
  H       0.083828     -1.552569      0.633321
  H      -9.027816     -3.690198      5.787068
  H      -7.952671     -5.101691      5.930376
  H      -9.044689     -4.945483      4.532385
  H      -6.747758     -3.021790      5.238629
  H      -7.043983     -1.876630      3.240836
  H      -8.627502     -1.955955      4.044183
  H      -6.606544     -2.994422      1.154636
  H      -7.498263     -4.087205     -0.896377
  H      -9.714981     -7.075377     -3.586863
  H      -8.607224     -9.289595     -3.684192
  H      -7.472333    -10.219541     -1.662767
  H      -7.487561     -8.910503      0.462618
  H      -8.616131     -6.711004      0.571566
  H     -11.339409     -4.504855      1.004649
  H     -10.460510     -3.362904      3.031137
  H      -5.281788     -5.773189      6.869813
  H      -4.947564     -4.033022      6.872904
  H      -4.441285     -5.028644      8.259710
  H      -2.888211     -6.297869      6.826650
  H      -2.224730     -4.171333      8.038186
  H      -2.367390     -3.307144      6.503347
  H      -0.890249     -6.781424      6.777298
  H       1.491802     -7.257693      6.376890
  H       2.696527     -5.832947      8.677982
  H       3.611078     -7.079896     10.611334
  H       5.750712     -8.347503     10.400183
  H       6.962991     -8.354902      8.216258
  H       6.034187     -7.133417      6.269509
  H       2.300520     -3.038918      6.099300
  H      -0.115182     -2.562454      6.413585
  N      -4.194699     -2.386909      4.910588
  H      -4.316525     -1.444530      4.540556
  H      -4.294199     -2.329178      5.924829
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.473570728444
  N      -3.669210     -3.427596      2.042536
  C      -3.637161     -4.380548      0.932203
  C      -3.517859     -5.804281      1.448863
  N      -4.441656     -6.014422      2.588188
  C      -5.849611     -6.169865      2.151937
  C      -6.789806     -5.727334      3.261882
  N      -6.297381     -4.478643      3.853201
  Mo     -4.360882     -4.117959      3.807116
  N      -3.338083     -5.362487      5.016433
  C      -2.896411     -6.607578      4.390482
  C      -3.989267     -7.124658      3.461560
  H      -2.685057     -7.382015      5.147913
  H      -1.954378     -6.469424      3.824331
  H      -4.850175     -7.442942      4.066111
  H      -3.652540     -7.983263      2.851179
  H      -7.793238     -5.603592      2.822643
  H      -6.880808     -6.520431      4.030840
  H      -5.994921     -5.517087      1.281549
  H      -6.048136     -7.210276      1.836809
  H      -2.765515     -4.189469      0.280376
  H      -4.533350     -4.278937      0.282290
  H      -2.498033     -5.959928      1.826978
  H      -3.708578     -6.542954      0.648368
  C      -4.326367     -1.032563      1.700713
  C      -3.216335     -2.085965      1.647527
  C      -1.967766     -1.638518      2.450817
  C      -0.824046     -2.598317      2.292608
  C      -0.718465     -3.717291      3.129020
  C       0.309699     -4.645172      2.966843
  C       1.258276     -4.464376      1.956288
  S       2.553734     -5.664379      1.750146
  C       3.999211     -4.804953      2.321009
  C       5.230593     -5.452639      2.128409
  C       6.406933     -4.867198      2.592358
  C       6.376389     -3.627626      3.239633
  C       5.151666     -2.982839      3.420289
  C       3.964953     -3.564208      2.970390
  C       1.171161     -3.349804      1.109467
  C       0.140627     -2.428319      1.285045
  C      -8.394580     -4.386584      5.225392
  C      -7.298061     -3.610855      4.492428
  C      -7.875429     -2.550358      3.504689
  C      -8.465394     -3.122810      2.250811
  C      -7.652827     -3.322765      1.121217
  C      -8.147536     -3.940611     -0.023201
  C      -9.475533     -4.389510     -0.057947
  S     -10.116281     -5.200665     -1.505144
  C      -9.239187     -6.747546     -1.498980
  C      -9.225899     -7.478008     -2.698509
  C      -8.591847     -8.718511     -2.754365
  C      -7.954461     -9.241273     -1.625169
  C      -7.966955     -8.510911     -0.434409
  C      -8.608540     -7.273633     -0.362872
  C     -10.308273     -4.166839      1.045171
  C      -9.805862     -3.529298      2.181058
  C      -4.535978     -5.007424      7.167039
  C      -3.193382     -5.290410      6.478709
  C      -2.123169     -4.282254      6.934297
  C      -0.682061     -4.624384      6.629740
  C      -0.199935     -5.943347      6.614952
  C       1.147809     -6.222988      6.398167
  C       2.066256     -5.178634      6.225177
  S       3.785979     -5.502054      5.913395
  C       4.304202     -6.407532      7.350500
  C       3.625940     -6.388837      8.577561
  C       4.139861     -7.094495      9.666414
  C       5.333669     -7.811832      9.553730
  C       6.013398     -7.821744      8.332251
  C       5.502482     -7.132140      7.233574
  C       1.603112     -3.857730      6.234554
  C       0.245194     -3.594401      6.417750
  H      -4.757913     -0.950214      2.707473
  H      -3.942958     -0.042488      1.410040
  H      -5.140620     -1.298092      1.011244
  H      -2.892616     -2.149968      0.591938
  H      -2.254013     -1.565003      3.511446
  H      -1.672074     -0.636676      2.101807
  H      -1.437849     -3.859498      3.936445
  H       0.400124     -5.493604      3.646754
  H       5.261881     -6.417202      1.616955
  H       7.357140     -5.382657      2.439730
  H       7.299325     -3.170410      3.599061
  H       5.110845     -2.018266      3.930099
  H       3.012839     -3.059605      3.133145
  H       1.935928     -3.200064      0.371047
  H       0.083517     -1.554976      0.630150
  H      -9.027048     -3.688338      5.792085
  H      -7.952592     -5.100203      5.935401
  H      -9.045959     -4.944455      4.538411
  H      -6.747453     -3.021289      5.240731
  H      -7.045382     -1.878160      3.241362
  H      -8.627649     -1.955237      4.047354
  H      -6.611009     -2.998293      1.156564
  H      -7.505334     -4.092722     -0.892443
  H      -9.707517     -7.066949     -3.588233
  H      -8.587841     -9.275125     -3.693367
  H      -7.451813    -10.208141     -1.674224
  H      -7.478232     -8.909380      0.457372
  H      -8.619844     -6.716473      0.574139
  H     -11.344682     -4.506370      1.013151
  H     -10.463280     -3.362069      3.037205
  H      -5.274818     -5.767718      6.878091
  H      -4.940436     -4.027413      6.876366
  H      -4.427450     -5.021054      8.262109
  H      -2.880509     -6.291918      6.826457
  H      -2.216292     -4.158087      8.028987
  H      -2.359420     -3.302883      6.489352
  H      -0.885906     -6.777358      6.770737
  H       1.496313     -7.256691      6.374338
  H       2.699137     -5.823765      8.679322
  H       3.600828     -7.075095     10.615839
  H       5.730378     -8.359863     10.409492
  H       6.945426     -8.380587      8.227139
  H       6.028956     -7.154903      6.277195
  H       2.310569     -3.038952      6.096175
  H      -0.105069     -2.559519      6.404880
  N      -4.193681     -2.386240      4.906544
  H      -4.315544     -1.444238      4.534929
  H      -4.294138     -2.326614      5.920861
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.473573932804
  N      -3.669544     -3.429351      2.040334
  C      -3.640522     -4.382511      0.930448
  C      -3.520411     -5.806056      1.447650
  N      -4.442745     -6.015847      2.588293
  C      -5.850944     -6.171666      2.153422
  C      -6.790321     -5.728004      3.263710
  N      -6.297372     -4.478909      3.853390
  Mo     -4.360733     -4.118122      3.805988
  N      -3.337177     -5.361842      5.015406
  C      -2.895833     -6.607176      4.389671
  C      -3.989382     -7.125271      3.462173
  H      -2.683731     -7.380998      5.147597
  H      -1.954225     -6.469239      3.822737
  H      -4.849861     -7.443114      4.067589
  H      -3.653188     -7.984313      2.852150
  H      -7.794042     -5.604854      2.825041
  H      -6.880619     -6.520699      4.033332
  H      -5.997094     -5.519779      1.282436
  H      -6.050038     -7.212439      1.839605
  H      -2.770103     -4.192412      0.276607
  H      -4.538109     -4.280494      0.282552
  H      -2.499909     -5.961268      1.824145
  H      -3.712254     -6.545325      0.647920
  C      -4.326136     -1.034623      1.696158
  C      -3.216120     -2.088138      1.644827
  C      -1.968223     -1.640462      2.448978
  C      -0.824101     -2.599914      2.291452
  C      -0.718455     -3.718636      3.128235
  C       0.310534     -4.645824      2.966656
  C       1.259048     -4.465155      1.956035
  S       2.555853     -5.664077      1.750779
  C       4.000004     -4.802385      2.321876
  C       5.232973     -5.446492      2.126855
  C       6.408096     -4.858677      2.590757
  C       6.374707     -3.620325      3.240369
  C       5.148519     -2.979033      3.423192
  C       3.963004     -3.562792      2.973353
  C       1.171657     -3.350940      1.108795
  C       0.140759     -2.429735      1.284037
  C      -8.393635     -4.385836      5.227152
  C      -7.297431     -3.610583      4.493278
  C      -7.875314     -2.550287      3.505444
  C      -8.466169     -3.123112      2.252025
  C      -7.654038     -3.324145      1.122428
  C      -8.149365     -3.942196     -0.021514
  C      -9.477588     -4.390084     -0.055819
  S     -10.119638     -5.201340     -1.502297
  C      -9.240315     -6.747145     -1.497883
  C      -9.225093     -7.475566     -2.698479
  C      -8.589468     -8.715294     -2.755532
  C      -7.952392     -9.238992     -1.626630
  C      -7.966668     -8.510509     -0.434726
  C      -8.609866     -7.274153     -0.361954
  C     -10.310031     -4.166274      1.047196
  C      -9.806938     -3.528625      2.182726
  C      -4.532737     -5.006051      7.167084
  C      -3.190936     -5.289076      6.477456
  C      -2.120528     -4.280523      6.931643
  C      -0.679397     -4.623183      6.628015
  C      -0.197696     -5.942380      6.613588
  C       1.150109     -6.222656      6.397659
  C       2.069074     -5.178578      6.225463
  S       3.789006     -5.502830      5.915434
  C       4.304537     -6.409841      7.352480
  C       3.626154     -6.388110      8.579414
  C       4.136852     -7.095232      9.668718
  C       5.327994     -7.817054      9.556734
  C       6.008027     -7.829930      8.335550
  C       5.500015     -7.138885      7.236404
  C       1.606358     -3.857448      6.234717
  C       0.248395     -3.593532      6.416610
  H      -4.757500     -0.950298      2.702697
  H      -3.942460     -0.044994      1.404157
  H      -5.140261     -1.300993      1.007013
  H      -2.891076     -2.152553      0.589599
  H      -2.254987     -1.566632      3.509390
  H      -1.672686     -0.638533      2.099914
  H      -1.438030     -3.861425      3.935425
  H       0.401505     -5.493763      3.647071
  H       5.266362     -6.409890      1.613214
  H       7.359472     -5.371219      2.435971
  H       7.296577     -3.161268      3.599625
  H       5.105380     -2.015354      3.934605
  H       3.009674     -3.060651      3.137112
  H       1.936273     -3.201215      0.370244
  H       0.083248     -1.556431      0.629049
  H      -9.025170     -3.687395      5.794704
  H      -7.951310     -5.099882      5.936623
  H      -9.046082     -4.943117      4.540713
  H      -6.746284     -3.020839      5.240983
  H      -7.045115     -1.878661      3.240978
  H      -8.626887     -1.954328      4.048081
  H      -6.612086     -2.999999      1.157466
  H      -7.507390     -4.095020     -0.890711
  H      -9.706164     -7.063622     -3.588042
  H      -8.584006     -9.270565     -3.695346
  H      -7.448653    -10.205213     -1.676845
  H      -7.478087     -8.909832      0.456750
  H      -8.622635     -6.718112      0.575774
  H     -11.346731     -4.504899      1.015528
  H     -10.464209     -3.360367      3.038697
  H      -5.271883     -5.766790      6.880186
  H      -4.937999     -4.026394      6.876721
  H      -4.422347     -5.019298      8.261861
  H      -2.877531     -6.290482      6.825049
  H      -2.213575     -4.154453      8.026086
  H      -2.356526     -3.301784      6.485245
  H      -0.883941     -6.776317      6.768790
  H       1.498216     -7.256545      6.373625
  H       2.701431     -5.819625      8.680647
  H       3.597638     -7.073415     10.617958
  H       5.722177     -8.366368     10.412840
  H       6.937893     -8.392310      8.230924
  H       6.026594     -7.164110      6.280183
  H       2.314009     -3.038641      6.097287
  H      -0.101563     -2.558442      6.403100
  N      -4.192525     -2.386359      4.904216
  H      -4.315254     -1.444105      4.532974
  H      -4.289548     -2.326216      5.918923
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.473576325695
  N      -3.669519     -3.428913      2.039108
  C      -3.643582     -4.381436      0.928872
  C      -3.522164     -5.805123      1.445487
  N      -4.443008     -6.015299      2.587326
  C      -5.851485     -6.171975      2.153625
  C      -6.790415     -5.727969      3.264202
  N      -6.297526     -4.478526      3.852906
  Mo     -4.360761     -4.117238      3.804988
  N      -3.336183     -5.360469      5.013992
  C      -2.894476     -6.605352      4.387584
  C      -3.988366     -7.124234      3.461160
  H      -2.681125     -7.379095      5.145175
  H      -1.953380     -6.466584      3.820029
  H      -4.848446     -7.442310      4.066996
  H      -3.652146     -7.983225      2.851171
  H      -7.794360     -5.605747      2.825856
  H      -6.879916     -6.520480      4.034128
  H      -5.998507     -5.520990      1.282193
  H      -6.050623     -7.213032      1.840874
  H      -2.774784     -4.191509      0.272820
  H      -4.542997     -4.278924      0.283572
  H      -2.500936     -5.959743      1.820317
  H      -3.714875     -6.544465      0.646066
  C      -4.325254     -1.033894      1.695100
  C      -3.215612     -2.087835      1.643929
  C      -1.967727     -1.640874      2.448552
  C      -0.823747     -2.600467      2.290807
  C      -0.717999     -3.718795      3.128093
  C       0.311549     -4.645562      2.967162
  C       1.259933     -4.465319      1.956456
  S       2.557703     -5.663479      1.752350
  C       4.001068     -4.800216      2.322582
  C       5.235085     -5.441830      2.125725
  C       6.409554     -4.852639      2.589611
  C       6.374413     -3.615343      3.240861
  C       5.147296     -2.976300      3.425176
  C       3.962408     -3.561585      2.975697
  C       1.171951     -3.351818      1.108194
  C       0.140895     -2.430785      1.283039
  C      -8.393311     -4.385746      5.227624
  C      -7.297515     -3.610371      4.493237
  C      -7.876408     -2.550311      3.505505
  C      -8.467532     -3.123613      2.252308
  C      -7.655503     -3.325293      1.122838
  C      -8.150921     -3.943862     -0.020852
  C      -9.479151     -4.391359     -0.055038
  S     -10.121580     -5.203001     -1.501131
  C      -9.241698     -6.748603     -1.497079
  C      -9.225371     -7.476030     -2.698142
  C      -8.589492     -8.715658     -2.755444
  C      -7.953329     -9.240001     -1.626435
  C      -7.968653     -8.512403     -0.434004
  C      -8.612097     -7.276246     -0.360972
  C     -10.311696     -4.166843      1.047788
  C      -9.808442     -3.528846      2.183137
  C      -4.530486     -5.004887      7.166333
  C      -3.189104     -5.288026      6.475915
  C      -2.118432     -4.279400      6.929578
  C      -0.677197     -4.622912      6.626979
  C      -0.195830     -5.942256      6.614503
  C       1.152021     -6.223357      6.399428
  C       2.071504     -5.179806      6.226024
  S       3.791514     -5.505027      5.916924
  C       4.305371     -6.412838      7.354147
  C       3.627243     -6.388039      8.581255
  C       4.135684     -7.095802      9.671164
  C       5.324643     -7.821316      9.559679
  C       6.004508     -7.837190      8.338412
  C       5.498506     -7.145521      7.238678
  C       1.609072     -3.858671      6.233534
  C       0.251077     -3.593911      6.414539
  H      -4.755099     -0.947849      2.702254
  H      -3.941199     -0.044882      1.401312
  H      -5.140385     -1.300752      1.007228
  H      -2.890057     -2.152095      0.588779
  H      -2.254587     -1.567161      3.508965
  H      -1.672010     -0.638895      2.099762
  H      -1.437781     -3.861812      3.935085
  H       0.403120     -5.492697      3.648452
  H       5.269799     -6.404412      1.610877
  H       7.361836     -5.363379      2.433603
  H       7.295824     -3.155404      3.600429
  H       5.102825     -2.013515      3.937991
  H       3.008491     -3.061314      3.140611
  H       1.936296     -3.202386      0.369366
  H       0.082936     -1.557708      0.627743
  H      -9.024172     -3.687512      5.796227
  H      -7.950422     -5.100342      5.936284
  H      -9.046546     -4.942415      4.541403
  H      -6.746322     -3.020339      5.240641
  H      -7.046437     -1.878545      3.240539
  H      -8.627999     -1.954352      4.048115
  H      -6.613595     -3.000955      1.157773
  H      -7.508865     -4.097168     -0.889935
  H      -9.705658     -7.063528     -3.587810
  H      -8.583150     -9.270314     -3.695568
  H      -7.449552    -10.206150     -1.676929
  H      -7.480789     -8.912431      0.457519
  H      -8.625787     -6.720680      0.577080
  H     -11.348526     -4.505026      1.016216
  H     -10.465808     -3.360135      3.038907
  H      -5.269827     -5.765648      6.879812
  H      -4.935991     -4.025128      6.876606
  H      -4.419261     -5.018673      8.261018
  H      -2.875596     -6.289553      6.823017
  H      -2.211760     -4.151660      8.023857
  H      -2.353843     -3.301071      6.481735
  H      -0.882251     -6.775880      6.770636
  H       1.499745     -7.257354      6.376748
  H       2.704232     -5.816729      8.682140
  H       3.596680     -7.071468     10.620467
  H       5.717046     -8.371284     10.416179
  H       6.932660     -8.402399      8.234137
  H       6.024848     -7.173198      6.282404
  H       2.316883     -3.040130      6.095184
  H      -0.098574     -2.558748      6.399349
  N      -4.192653     -2.385882      4.903668
  H      -4.318356     -1.443482      4.533261
  H      -4.288502     -2.326105      5.918639
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.473577247484
  N      -3.671166     -3.430872      2.037423
  C      -3.647812     -4.383918      0.927649
  C      -3.525465     -5.807344      1.444868
  N      -4.444760     -6.016671      2.588110
  C      -5.853807     -6.173856      2.156172
  C      -6.791588     -5.728506      3.267240
  N      -6.297937     -4.478639      3.854394
  Mo     -4.361173     -4.117723      3.804488
  N      -3.336592     -5.360190      5.014048
  C      -2.894761     -6.605146      4.387749
  C      -3.989148     -7.124949      3.462427
  H      -2.680529     -7.378567      5.145521
  H      -1.954074     -6.466091      3.819442
  H      -4.848923     -7.442999      4.068845
  H      -3.652941     -7.984211      2.852732
  H      -7.795870     -5.606786      2.829539
  H      -6.880498     -6.520336      4.037978
  H      -6.001594     -5.524197      1.283876
  H      -6.053380     -7.215358      1.845122
  H      -2.780501     -4.194553      0.269460
  H      -4.548829     -4.281737      0.284559
  H      -2.503653     -5.961437      1.818393
  H      -3.719186     -6.547301      0.646274
  C      -4.325356     -1.035729      1.690869
  C      -3.216307     -2.090378      1.641458
  C      -1.968767     -1.643608      2.446717
  C      -0.824809     -2.603303      2.289402
  C      -0.719143     -3.721536      3.126829
  C       0.310843     -4.648028      2.966576
  C       1.259687     -4.467710      1.956395
  S       2.558302     -5.665161      1.753611
  C       4.000851     -4.799834      2.322872
  C       5.235940     -5.438753      2.124263
  C       6.409641     -4.847527      2.587510
  C       6.372640     -3.610823      3.239779
  C       5.144523     -2.974229      3.425648
  C       3.960341     -3.561626      2.976950
  C       1.171478     -3.354482      1.107739
  C       0.140121     -2.433815      1.281940
  C      -8.392771     -4.384572      5.230568
  C      -7.297061     -3.609945      4.495178
  C      -7.876228     -2.549840      3.507596
  C      -8.467716     -3.123463      2.254775
  C      -7.655755     -3.325987      1.125485
  C      -8.151408     -3.944867     -0.017899
  C      -9.479771     -4.391888     -0.051870
  S     -10.122650     -5.203931     -1.497485
  C      -9.238781     -6.747279     -1.496011
  C      -9.218673     -7.471566     -2.698908
  C      -8.579842     -8.709633     -2.758251
  C      -7.944452     -9.235298     -1.629498
  C      -7.963523     -8.510741     -0.435212
  C      -8.610030     -7.276330     -0.360111
  C     -10.312342     -4.166525      1.050774
  C      -9.808840     -3.528124      2.185796
  C      -4.528822     -5.002914      7.166952
  C      -3.187962     -5.286530      6.475746
  C      -2.117085     -4.277237      6.927383
  C      -0.675933     -4.621418      6.625370
  C      -0.195160     -5.940982      6.613029
  C       1.152535     -6.222773      6.398453
  C       2.072654     -5.179644      6.225409
  S       3.792537     -5.505683      5.917084
  C       4.304810     -6.414266      7.354478
  C       3.626737     -6.387159      8.581610
  C       4.133343     -7.095564      9.671956
  C       5.320524     -7.824059      9.560895
  C       6.000334     -7.842208      8.339620
  C       5.496074     -7.149894      7.239452
  C       1.610800     -3.858344      6.233015
  C       0.252920     -3.592847      6.413391
  H      -4.754733     -0.947433      2.697906
  H      -3.940801     -0.047630      1.394936
  H      -5.140735     -1.303433      1.003818
  H      -2.889958     -2.155669      0.586570
  H      -2.256136     -1.569844      3.506961
  H      -1.672725     -0.641660      2.098028
  H      -1.439390     -3.864850      3.933458
  H       0.402594     -5.494619      3.648449
  H       5.272083     -6.400849      1.608480
  H       7.362761     -5.356116      2.430019
  H       7.293441     -3.149306      3.598751
  H       5.098644     -2.011812      3.939141
  H       3.005606     -3.063202      3.142728
  H       1.935957     -3.204998      0.368995
  H       0.082003     -1.560861      0.626456
  H      -9.022246     -3.686054      5.800317
  H      -7.949636     -5.099948      5.938293
  H      -9.047342     -4.940252      4.544846
  H      -6.745129     -3.019855      5.241998
  H      -7.046171     -1.878236      3.242369
  H      -8.627630     -1.953697      4.050227
  H      -6.613787     -3.001806      1.160304
  H      -7.509340     -4.098661     -0.886878
  H      -9.698284     -7.057901     -3.588391
  H      -8.570444     -9.261855     -3.699787
  H      -7.438310    -10.200164     -1.681569
  H      -7.476332     -8.912013      0.456085
  H      -8.626716     -6.723165      0.579363
  H     -11.349317     -4.504259      1.019352
  H     -10.466206     -3.358887      3.041451
  H      -5.267829     -5.764478      6.881960
  H      -4.935004     -4.023888      6.876070
  H      -4.416907     -5.015172      8.261595
  H      -2.874163     -6.287741      6.823376
  H      -2.209983     -4.147106      8.021352
  H      -2.352706     -3.299974      6.477473
  H      -0.881887     -6.774414      6.768859
  H       1.499680     -7.256968      6.375898
  H       2.705085     -5.813605      8.682210
  H       3.594430     -7.069326     10.621233
  H       5.711484     -8.374640     10.417651
  H       6.927146     -8.409674      8.235632
  H       6.022341     -7.179459      6.283210
  H       2.319002     -3.040032      6.094891
  H      -0.096176     -2.557495      6.398351
  N      -4.192223     -2.385198      4.901538
  H      -4.318242     -1.443229      4.530054
  H      -4.288836     -2.324191      5.916318
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.473578760800
  N      -3.671232     -3.429764      2.036908
  C      -3.649585     -4.382324      0.926646
  C      -3.526216     -5.805874      1.443270
  N      -4.444421     -6.015493      2.587319
  C      -5.853845     -6.173597      2.156643
  C      -6.791042     -5.727984      3.268087
  N      -6.297650     -4.477581      3.854342
  Mo     -4.360950     -4.116578      3.803950
  N      -3.335878     -5.358768      5.013345
  C      -2.893094     -6.602995      4.386151
  C      -3.987498     -7.123504      3.461356
  H      -2.677357     -7.376600      5.143287
  H      -1.953060     -6.462508      3.817150
  H      -4.846777     -7.442356      4.068033
  H      -3.650741     -7.982433      2.851463
  H      -7.795657     -5.607019      2.830862
  H      -6.879132     -6.519360      4.039320
  H      -6.002464     -5.524840      1.283882
  H      -6.053105     -7.215409      1.846605
  H      -2.783603     -4.192439      0.266980
  H      -4.551820     -4.280242      0.285332
  H      -2.504019     -5.959532      1.815989
  H      -3.720305     -6.545734      0.644713
  C      -4.324283     -1.034148      1.690487
  C      -3.215727     -2.089337      1.641467
  C      -1.968587     -1.643338      2.447630
  C      -0.824701     -2.603142      2.290221
  C      -0.718717     -3.721346      3.127581
  C       0.311463     -4.647729      2.967267
  C       1.260252     -4.467350      1.956919
  S       2.559055     -5.664598      1.753929
  C       4.001352     -4.798614      2.322847
  C       5.236799     -5.436599      2.123768
  C       6.410268     -4.844883      2.587019
  C       6.372674     -3.608543      3.239760
  C       5.144216     -2.972753      3.426129
  C       3.960232     -3.560688      2.977453
  C       1.171592     -3.354198      1.108267
  C       0.140092     -2.433761      1.282623
  C      -8.392252     -4.382852      5.230849
  C      -7.296799     -3.608668      4.494524
  C      -7.876489     -2.549443      3.506259
  C      -8.468091     -3.124227      2.254096
  C      -7.656527     -3.326997      1.124556
  C      -8.152469     -3.946533     -0.018372
  C      -9.480671     -4.394091     -0.051557
  S     -10.123865     -5.206701     -1.496686
  C      -9.239536     -6.749709     -1.495282
  C      -9.219215     -7.474028     -2.698190
  C      -8.579983     -8.711876     -2.757591
  C      -7.944488     -9.237308     -1.628828
  C      -7.963801     -8.512711     -0.434566
  C      -8.610685     -7.278518     -0.359434
  C     -10.312818     -4.168672      1.051423
  C      -9.809066     -3.529529      2.185899
  C      -4.528684     -5.001933      7.166019
  C      -3.187599     -5.285774      6.475134
  C      -2.116462     -4.276845      6.927268
  C      -0.675290     -4.621368      6.625624
  C      -0.194738     -5.940998      6.613778
  C       1.152869     -6.223111      6.399516
  C       2.073264     -5.180236      6.226239
  S       3.793035     -5.506522      5.918068
  C       4.304475     -6.416363      7.355066
  C       3.626934     -6.388170      8.582478
  C       4.132772     -7.097540      9.672584
  C       5.318623     -7.828104      9.560974
  C       5.997847     -7.847329      8.339408
  C       5.494354     -7.154059      7.239455
  C       1.611628     -3.858907      6.233459
  C       0.253789     -3.593067      6.413566
  H      -4.752652     -0.944483      2.697833
  H      -3.939540     -0.046689      1.392779
  H      -5.140430     -1.302402      1.004536
  H      -2.888876     -2.154703      0.586776
  H      -2.256656     -1.570363      3.507730
  H      -1.672130     -0.641196      2.099828
  H      -1.439073     -3.864927      3.934083
  H       0.403392     -5.494205      3.649111
  H       5.273427     -6.398394      1.607541
  H       7.363675     -5.352704      2.429060
  H       7.293281     -3.146577      3.598572
  H       5.097919     -2.010549      3.939903
  H       3.005204     -3.062883      3.143472
  H       1.936006     -3.204586      0.369509
  H       0.081653     -1.560930      0.627045
  H      -9.021321     -3.683941      5.800669
  H      -7.948745     -5.098018      5.938640
  H      -9.047237     -4.938785      4.545632
  H      -6.744812     -3.017847      5.240729
  H      -7.046777     -1.877645      3.240542
  H      -8.628097     -1.953344      4.048700
  H      -6.614736     -3.002286      1.158709
  H      -7.510751     -4.100305     -0.887587
  H      -9.699092     -7.060599     -3.587643
  H      -8.570332     -9.264056     -3.699129
  H      -7.438015    -10.202018     -1.680828
  H      -7.476572     -8.913882      0.456726
  H      -8.627613     -6.725452      0.580058
  H     -11.349675     -4.506789      1.020597
  H     -10.466147     -3.360219      3.041793
  H      -5.267619     -5.763273      6.880002
  H      -4.934395     -4.022689      6.875028
  H      -4.417558     -5.014490      8.260806
  H      -2.874256     -6.287200      6.822501
  H      -2.209632     -4.146656      8.021189
  H      -2.351793     -3.299551      6.477266
  H      -0.881578     -6.774258      6.769855
  H       1.499771     -7.257390      6.377575
  H       2.706328     -5.813035      8.683545
  H       3.594337     -7.070432     10.622079
  H       5.709001     -8.379446     10.417508
  H       6.923626     -8.416421      8.234967
  H       6.020120     -7.184582      6.282995
  H       2.320009     -3.040794      6.095138
  H      -0.095030     -2.557674      6.398501
  N      -4.192719     -2.384141      4.901778
  H      -4.320684     -1.442366      4.530545
  H      -4.288609     -2.323743      5.916585
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.473543864854
  N      -3.702986     -3.403071      2.071146
  C      -3.684505     -4.349207      0.955282
  C      -3.545127     -5.774107      1.464646
  N      -4.455057     -5.996315      2.612872
  C      -5.864525     -6.168384      2.187704
  C      -6.802271     -5.731737      3.301794
  N      -6.319568     -4.476412      3.886373
  Mo     -4.385867     -4.100185      3.835794
  N      -3.346735     -5.335846      5.039446
  C      -2.891714     -6.572366      4.405317
  C      -3.983087     -7.101930      3.482271
  H      -2.663070     -7.346484      5.158057
  H      -1.956315     -6.417915      3.832600
  H      -4.836837     -7.432280      4.090439
  H      -3.638369     -7.955215      2.868848
  H      -7.809221     -5.620625      2.866961
  H      -6.880762     -6.523431      4.073535
  H      -6.022288     -5.521869      1.315050
  H      -6.054413     -7.212148      1.878836
  H      -2.826072     -4.149076      0.289182
  H      -4.593016     -4.251176      0.322568
  H      -2.519554     -5.919507      1.831504
  H      -3.736556     -6.512331      0.664010
  C      -4.350437     -0.999845      1.766059
  C      -3.248495     -2.059962      1.684713
  C      -1.984150     -1.631366      2.472705
  C      -0.843870     -2.585686      2.262370
  C      -0.703072     -3.716719      3.077058
  C       0.317285     -4.642328      2.856705
  C       1.217966     -4.451595      1.804241
  S       2.498064     -5.653271      1.521832
  C       3.928407     -4.900951      2.258601
  C       5.147590     -5.580391      2.101588
  C       6.305337     -5.083646      2.697127
  C       6.269132     -3.901427      3.443160
  C       5.057589     -3.223915      3.589129
  C       3.888335     -3.717541      3.007511
  C       1.089995     -3.327446      0.974703
  C       0.072397     -2.405709      1.213041
  C      -8.423473     -4.392777      5.248613
  C      -7.327678     -3.612823      4.518759
  C      -7.906760     -2.559249      3.523906
  C      -8.473375     -3.139335      2.262840
  C      -7.643273     -3.327333      1.144187
  C      -8.114218     -3.950036     -0.007443
  C      -9.435156     -4.416635     -0.060476
  S     -10.045186     -5.233888     -1.517210
  C      -9.124411     -6.755099     -1.518315
  C      -9.067630     -7.465595     -2.728360
  C      -8.397265     -8.686650     -2.790928
  C      -7.766989     -9.208765     -1.657789
  C      -7.822703     -8.497851     -0.456476
  C      -8.500705     -7.280692     -0.378444
  C     -10.285740     -4.206727      1.031572
  C      -9.807329     -3.563402      2.174631
  C      -4.528279     -4.987591      7.200717
  C      -3.190102     -5.263207      6.500310
  C      -2.121197     -4.247422      6.943200
  C      -0.681082     -4.583203      6.626703
  C      -0.192918     -5.899933      6.608656
  C       1.152839     -6.174186      6.374778
  C       2.064397     -5.126089      6.186799
  S       3.780254     -5.442088      5.849521
  C       4.322108     -6.341196      7.282291
  C       3.689297     -6.277926      8.531961
  C       4.217124     -6.981868      9.615167
  C       5.380934     -7.742018      9.473999
  C       6.015617     -7.796282      8.229923
  C       5.489733     -7.108348      7.136986
  C       1.595448     -3.807442      6.201555
  C       0.239000     -3.549460      6.402318
  H      -4.754918     -0.915213      2.783455
  H      -3.967845     -0.012537      1.465701
  H      -5.183437     -1.259554      1.097393
  H      -2.940607     -2.113915      0.623835
  H      -2.246356     -1.582293      3.540800
  H      -1.696538     -0.621678      2.139368
  H      -1.387880     -3.872437      3.911726
  H       0.437375     -5.499142      3.520597
  H       5.183528     -6.500512      1.514465
  H       7.245789     -5.622984      2.570197
  H       7.177541     -3.513431      3.905233
  H       5.011938     -2.303528      4.174396
  H       2.944600     -3.189105      3.142621
  H       1.807276     -3.180135      0.167322
  H      -0.020962     -1.529318      0.566160
  H      -9.060586     -3.696660      5.813260
  H      -7.980344     -5.104441      5.960416
  H      -9.070341     -4.953655      4.559427
  H      -6.784779     -3.017081      5.267708
  H      -7.081678     -1.877285      3.270302
  H      -8.672672     -1.973027      4.057173
  H      -6.606906     -2.987959      1.193742
  H      -7.458222     -4.091868     -0.867885
  H      -9.543670     -7.054316     -3.620863
  H      -8.359059     -9.227877     -3.738047
  H      -7.236097    -10.160156     -1.711803
  H      -7.339957     -8.896896      0.438105
  H      -8.545976     -6.738734      0.566478
  H     -11.317032     -4.559669      0.985229
  H     -10.478794     -3.405922      3.021669
  H      -5.264329     -5.753213      6.917786
  H      -4.941438     -4.010450      6.912367
  H      -4.410669     -4.999881      8.294983
  H      -2.868211     -6.262817      6.845004
  H      -2.204992     -4.116875      8.037755
  H      -2.367069     -3.272125      6.494553
  H      -0.872569     -6.737196      6.774139
  H       1.505242     -7.206535      6.348188
  H       2.786425     -5.679753      8.655843
  H       3.713601     -6.927335     10.582333
  H       5.788703     -8.289060     10.325197
  H       6.923452     -8.389015      8.102385
  H       5.980038     -7.166594      6.163148
  H       2.297020     -2.985386      6.052034
  H      -0.115797     -2.516116      6.392932
  N      -4.233180     -2.370097      4.940710
  H      -4.367159     -1.428285      4.571998
  H      -4.326708     -2.314477      5.955720
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.473022391144
  N      -3.720839     -3.379960      2.044019
  C      -3.698060     -4.352152      0.950964
  C      -3.542478     -5.763653      1.492892
  N      -4.445333     -5.968402      2.650293
  C      -5.854536     -6.160851      2.235935
  C      -6.789619     -5.707747      3.345609
  N      -6.314411     -4.435596      3.898660
  Mo     -4.384110     -4.043691      3.829051
  N      -3.324800     -5.242700      5.052388
  C      -2.870141     -6.493468      4.446416
  C      -3.963293     -7.050780      3.542521
  H      -2.634405     -7.247074      5.217924
  H      -1.938007     -6.350753      3.864339
  H      -4.812075     -7.371023      4.163196
  H      -3.617788     -7.916463      2.947221
  H      -7.799746     -5.614880      2.914127
  H      -6.856855     -6.483175      4.135243
  H      -6.022597     -5.534152      1.350369
  H      -6.037828     -7.212904      1.950719
  H      -2.844750     -4.159614      0.275326
  H      -4.610705     -4.277624      0.320618
  H      -2.513801     -5.891333      1.857199
  H      -3.731292     -6.522004      0.710410
  C      -4.415651     -0.997640      1.679132
  C      -3.293807     -2.038408      1.623495
  C      -2.038851     -1.564641      2.398784
  C      -0.875864     -2.494470      2.207129
  C      -0.691931     -3.592709      3.057524
  C       0.356818     -4.490330      2.858395
  C       1.232267     -4.315358      1.782385
  S       2.555252     -5.477965      1.539980
  C       3.952465     -4.641402      2.251078
  C       5.187737     -5.306510      2.180120
  C       6.321417     -4.734475      2.753831
  C       6.245481     -3.491102      3.390873
  C       5.017824     -2.830235      3.452848
  C       3.871831     -3.398933      2.894959
  C       1.046901     -3.235503      0.904342
  C       0.010153     -2.331816      1.130876
  C      -8.414523     -4.335490      5.265440
  C      -7.328855     -3.564679      4.511497
  C      -7.921441     -2.545887      3.488315
  C      -8.483558     -3.167600      2.244488
  C      -7.651924     -3.378497      1.130992
  C      -8.115892     -4.040079     -0.001440
  C      -9.431110     -4.523543     -0.039860
  S     -10.031657     -5.390247     -1.471860
  C      -9.065687     -6.883314     -1.449732
  C      -8.991393     -7.613094     -2.647051
  C      -8.284672     -8.814492     -2.690059
  C      -7.634774     -9.296874     -1.550201
  C      -7.707888     -8.566711     -0.361310
  C      -8.422433     -7.369419     -0.302508
  C     -10.283790     -4.291406      1.045893
  C      -9.812691     -3.608907      2.169284
  C      -4.460515     -4.783711      7.218445
  C      -3.145524     -5.132456      6.508203
  C      -2.024661     -4.155333      6.906695
  C      -0.610259     -4.594823      6.601612
  C      -0.217338     -5.943045      6.626766
  C       1.103855     -6.321485      6.400058
  C       2.086530     -5.348992      6.172296
  S       3.773799     -5.802515      5.848410
  C       4.236518     -6.725552      7.292790
  C       3.617888     -6.585238      8.543089
  C       4.083771     -7.317661      9.635388
  C       5.172788     -8.183163      9.502512
  C       5.794524     -8.314391      8.257739
  C       5.328611     -7.598103      7.155842
  C       1.713752     -3.999535      6.140136
  C       0.381051     -3.636650      6.341473
  H      -4.821900     -0.894486      2.693324
  H      -4.051691     -0.010912      1.355007
  H      -5.242731     -1.288538      1.017438
  H      -2.985266     -2.111374      0.563631
  H      -2.298976     -1.494728      3.466176
  H      -1.775720     -0.557198      2.039059
  H      -1.361845     -3.741234      3.904935
  H       0.515640     -5.315754      3.554468
  H       5.255119     -6.274026      1.677280
  H       7.274522     -5.263403      2.695048
  H       7.135148     -3.044818      3.836511
  H       4.940051     -1.864189      3.956182
  H       2.913855     -2.882661      2.969621
  H       1.724493     -3.116669      0.020947
  H      -0.128482     -1.490161      0.446184
  H      -9.057834     -3.631041      5.811395
  H      -7.962875     -5.021597      5.995897
  H      -9.056640     -4.922168      4.594369
  H      -6.790126     -2.942908      5.242081
  H      -7.103990     -1.862977      3.212671
  H      -8.692021     -1.952265      4.005949
  H      -6.619186     -3.026177      1.170247
  H      -7.458416     -4.200921     -0.857684
  H      -9.481043     -7.231476     -3.545302
  H      -8.233092     -9.371313     -3.627690
  H      -7.075255    -10.232399     -1.589741
  H      -7.209704     -8.934782      0.538258
  H      -8.480848     -6.811441      0.632640
  H     -11.310875     -4.657937      1.010841
  H     -10.485811     -3.434139      3.011371
  H      -5.231338     -5.525930      6.969988
  H      -4.838896     -3.799500      6.909315
  H      -4.325547     -4.770834      8.310052
  H      -2.858875     -6.134238      6.877141
  H      -2.095891     -3.976793      7.995314
  H      -2.215972     -3.187125      6.418279
  H      -0.954555     -6.723643      6.821781
  H       1.381433     -7.376948      6.409308
  H       2.773888     -5.905131      8.659954
  H       3.591578     -7.202581     10.603188
  H       5.532425     -8.752164     10.360980
  H       6.643392     -8.989877      8.136860
  H       5.806546     -7.715593      6.180551
  H       2.471609     -3.236364      5.954155
  H       0.103440     -2.579712      6.303948
  N      -4.237069     -2.288044      4.891155
  H      -4.371437     -1.354933      4.501108
  H      -4.325118     -2.207575      5.905262
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.473892062286
  N      -3.654224     -3.445564      2.006143
  C      -3.634657     -4.409247      0.905429
  C      -3.499048     -5.826309      1.435949
  N      -4.409878     -6.028921      2.587197
  C      -5.820715     -6.201056      2.166904
  C      -6.755013     -5.746265      3.277336
  N      -6.267134     -4.484980      3.845418
  Mo     -4.332041     -4.116295      3.783266
  N      -3.294185     -5.339165      5.001184
  C      -2.845408     -6.586531      4.384073
  C      -3.941028     -7.123938      3.470809
  H      -2.621111     -7.351017      5.147653
  H      -1.909096     -6.446113      3.808800
  H      -4.795198     -7.441614      4.085252
  H      -3.601670     -7.987343      2.868758
  H      -7.762996     -5.638757      2.843931
  H      -6.832647     -6.527942      4.059355
  H      -5.978424     -5.565819      1.286077
  H      -6.014951     -7.248242      1.872712
  H      -2.775656     -4.220315      0.236422
  H      -4.542748     -4.320046      0.270572
  H      -2.473839     -5.969241      1.804583
  H      -3.692764     -6.575741      0.646318
  C      -4.331474     -1.059869      1.625085
  C      -3.213193     -2.105540      1.594404
  C      -1.973959     -1.637320      2.398066
  C      -0.815279     -2.578690      2.239054
  C      -0.665435     -3.676891      3.096365
  C       0.385349     -4.579930      2.933531
  C       1.304200     -4.403234      1.893830
  S       2.640645     -5.559628      1.698972
  C       4.030484     -4.676729      2.366437
  C       5.281097     -5.309262      2.273247
  C       6.414950     -4.694435      2.800562
  C       6.323177     -3.440958      3.414066
  C       5.080400     -2.811143      3.495735
  C       3.934860     -3.421298      2.981435
  C       1.158600     -3.319437      1.015650
  C       0.112589     -2.417135      1.197658
  C      -8.349075     -4.394664      5.242882
  C      -7.266455     -3.618666      4.489565
  C      -7.864763     -2.565550      3.504916
  C      -8.479707     -3.144102      2.265520
  C      -7.691717     -3.344109      1.118805
  C      -8.211528     -3.959509     -0.015830
  C      -9.540665     -4.405771     -0.023404
  S     -10.216449     -5.205100     -1.461081
  C      -9.349663     -6.757673     -1.483460
  C      -9.328865     -7.459017     -2.699899
  C      -8.705267     -8.703741     -2.778134
  C      -8.086377     -9.259076     -1.654546
  C      -8.106586     -8.557577     -0.446534
  C      -8.737902     -7.316635     -0.352631
  C     -10.349487     -4.183765      1.097463
  C      -9.821976     -3.548574      2.223378
  C      -4.472307     -4.953136      7.157977
  C      -3.137513     -5.250864      6.461322
  C      -2.053805     -4.245941      6.894014
  C      -0.618008     -4.621303      6.599849
  C      -0.163153     -5.949821      6.620942
  C       1.177996     -6.264274      6.414733
  C       2.118174     -5.245256      6.211770
  S       3.831263     -5.616106      5.919064
  C       4.302554     -6.529304      7.367510
  C       3.620570     -6.459813      8.590767
  C       4.094525     -7.172644      9.692673
  C       5.253846     -7.947044      9.597141
  C       5.938170     -8.007162      8.379899
  C       5.465202     -7.311445      7.267779
  C       1.683298     -3.915011      6.183723
  C       0.331636     -3.616868      6.362712
  H      -4.760065     -0.954351      2.630371
  H      -3.956030     -0.075084      1.307847
  H      -5.145301     -1.348248      0.945134
  H      -2.882670     -2.180896      0.541431
  H      -2.261120     -1.563809      3.458281
  H      -1.694062     -0.632320      2.044439
  H      -1.368113     -3.823059      3.917734
  H       0.513919     -5.408058      3.632112
  H       5.360725     -6.284310      1.787737
  H       7.380333     -5.198813      2.725659
  H       7.212998     -2.961735      3.824783
  H       4.991619     -1.835223      3.977071
  H       2.967497     -2.925987      3.064907
  H       1.881311     -3.183628      0.206469
  H       0.011952     -1.566429      0.518361
  H      -8.974935     -3.695839      5.816135
  H      -7.893595     -5.103340      5.949353
  H      -9.009166     -4.957766      4.568724
  H      -6.709583     -3.021409      5.226974
  H      -7.041446     -1.892894      3.222222
  H      -8.607600     -1.968684      4.058344
  H      -6.649926     -3.018316      1.131756
  H      -7.588510     -4.109709     -0.899370
  H      -9.795573     -7.022064     -3.585089
  H      -8.694567     -9.237652     -3.730142
  H      -7.591905    -10.229101     -1.721126
  H      -7.632599     -8.982774      0.440762
  H      -8.756465     -6.781933      0.597560
  H     -11.387351     -4.520159      1.086642
  H     -10.461785     -3.380063      3.092458
  H      -5.216865     -5.713259      6.883515
  H      -4.875884     -3.975076      6.861911
  H      -4.353869     -4.956928      8.251987
  H      -2.829980     -6.250731      6.817782
  H      -2.145124     -4.091179      7.984929
  H      -2.276647     -3.275391      6.423145
  H      -0.864999     -6.764924      6.801615
  H       1.504676     -7.305297      6.423727
  H       2.720838     -5.850256      8.679048
  H       3.552749     -7.113432     10.638816
  H       5.619635     -8.500721     10.462982
  H       6.842796     -8.611407      8.288131
  H       5.993241     -7.374817      6.314196
  H       2.407909     -3.116143      6.018968
  H       0.005590     -2.574415      6.328823
  N      -4.162114     -2.372038      4.861900
  H      -4.284168     -1.433829      4.480879
  H      -4.243126     -2.300091      5.876965
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -6645.151434706007
  N      -3.722257     -3.435226      2.069042
  C      -3.731208     -4.387198      0.958720
  C      -3.607909     -5.810601      1.474689
  N      -4.510797     -6.011774      2.632297
  C      -5.927109     -6.165635      2.221403
  C      -6.848032     -5.707024      3.340916
  N      -6.342099     -4.454524      3.911424
  Mo     -4.402612     -4.109164      3.843523
  N      -3.371671     -5.352940      5.045569
  C      -2.939008     -6.599003      4.414251
  C      -4.046284     -7.117885      3.504557
  H      -2.716431     -7.372551      5.168695
  H      -2.006093     -6.462326      3.834208
  H      -4.899415     -7.431336      4.122180
  H      -3.719823     -7.980175      2.894078
  H      -7.857376     -5.585322      2.914368
  H      -6.929976     -6.491650      4.119230
  H      -6.084231     -5.523708      1.345438
  H      -6.136347     -7.208490      1.922634
  H      -2.878150     -4.203957      0.281183
  H      -4.645961     -4.278858      0.336742
  H      -2.580920     -5.968491      1.832560
  H      -3.817622     -6.550694      0.680588
  C      -4.358923     -1.032960      1.731277
  C      -3.261920     -2.099471      1.665210
  C      -1.995631     -1.668086      2.447896
  C      -0.860433     -2.630245      2.244286
  C      -0.706008     -3.739836      3.085882
  C       0.318682     -4.664339      2.878297
  C       1.210279     -4.494169      1.813158
  S       2.517161     -5.674088      1.558410
  C       3.934240     -4.858872      2.253179
  C       5.162809     -5.530932      2.143904
  C       6.316158     -4.971740      2.690476
  C       6.265837     -3.736029      3.341804
  C       5.045247     -3.066490      3.439979
  C       3.880450     -3.620211      2.904439
  C       1.063567     -3.395095      0.955972
  C       0.040587     -2.475151      1.177619
  C      -8.432824     -4.324804      5.291153
  C      -7.333046     -3.569662      4.541214
  C      -7.907713     -2.527425      3.533299
  C      -8.479756     -3.128047      2.284633
  C      -7.650679     -3.344844      1.170686
  C      -8.125697     -3.985886      0.030927
  C      -9.449432     -4.444567     -0.013016
  S     -10.064621     -5.284773     -1.454127
  C      -9.045960     -6.741191     -1.506315
  C      -9.029763     -7.466648     -2.708330
  C      -8.284729     -8.641356     -2.805006
  C      -7.538352     -9.099578     -1.715833
  C      -7.552778     -8.372633     -0.522947
  C      -8.305140     -7.203084     -0.409681
  C     -10.298086     -4.210433      1.075741
  C      -9.815774     -3.547375      2.205888
  C      -4.536367     -4.987844      7.213733
  C      -3.205532     -5.277332      6.505128
  C      -2.124255     -4.268658      6.936544
  C      -0.686629     -4.620197      6.621630
  C      -0.204419     -5.939077      6.634350
  C       1.139376     -6.225606      6.402933
  C       2.055270     -5.186814      6.185274
  S       3.768485     -5.518828      5.847935
  C       4.305720     -6.405299      7.290696
  C       3.688025     -6.301873      8.545623
  C       4.210823     -6.995230      9.637963
  C       5.356246     -7.783729      9.501111
  C       5.976730     -7.877479      8.252226
  C       5.454369     -7.201159      7.150166
  C       1.592238     -3.866763      6.168555
  C       0.237563     -3.597603      6.367461
  H      -4.760325     -0.927481      2.748739
  H      -3.971748     -0.053206      1.411787
  H      -5.195332     -1.300847      1.069094
  H      -2.953847     -2.168947      0.605152
  H      -2.256553     -1.608091      3.515545
  H      -1.704080     -0.662650      2.105137
  H      -1.385714     -3.880191      3.927744
  H       0.449597     -5.504359      3.560927
  H       5.209729     -6.493577      1.631487
  H       7.263981     -5.506795      2.602898
  H       7.170653     -3.301057      3.768646
  H       4.989380     -2.102634      3.948666
  H       2.931920     -3.092853      2.995939
  H       1.765312     -3.258890      0.151133
  H      -0.059551     -1.612247      0.514346
  H      -9.056697     -3.612117      5.850382
  H      -7.992667     -5.031283      6.010375
  H      -9.092472     -4.887711      4.615501
  H      -6.776980     -2.969391      5.276749
  H      -7.078658     -1.855678      3.265845
  H      -8.668273     -1.926957      4.058525
  H      -6.612075     -3.012119      1.214455
  H      -7.470727     -4.148545     -0.826630
  H      -9.596520     -7.103436     -3.567939
  H      -8.279571     -9.195509     -3.745159
  H      -6.949339    -10.013944     -1.797464
  H      -6.978379     -8.722238      0.337434
  H      -8.316430     -6.647665      0.528720
  H     -11.331201     -4.558761      1.036805
  H     -10.485899     -3.370419      3.050181
  H      -5.280840     -5.748197      6.937133
  H      -4.944961     -4.007720      6.928724
  H      -4.410304     -5.000803      8.307265
  H      -2.893160     -6.279229      6.851285
  H      -2.205573     -4.122943      8.029667
  H      -2.362820     -3.296258      6.476577
  H      -0.886073     -6.768676      6.825346
  H       1.486952     -7.259648      6.402069
  H       2.800053     -5.681167      8.666328
  H       3.718959     -6.909339     10.608884
  H       5.760410     -8.322217     10.359454
  H       6.869875     -8.492825      8.128114
  H       5.932518     -7.291210      6.173059
  H       2.296348     -3.052877      5.991597
  H      -0.112443     -2.563641      6.332001
  N      -4.208160     -2.377580      4.938590
  H      -4.323922     -1.433874      4.567942
  H      -4.277273     -2.315224      5.955240
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.469207258422
  N      -3.791120     -3.431423      2.116694
  C      -3.821012     -4.376705      1.001830
  C      -3.709008     -5.803297      1.510414
  N      -4.607314     -5.999478      2.672176
  C      -6.027251     -6.137800      2.266735
  C      -6.938829     -5.673726      3.390939
  N      -6.417496     -4.427221      3.963359
  Mo     -4.474560     -4.102689      3.890833
  N      -3.451405     -5.360369      5.084358
  C      -3.033085     -6.607739      4.445860
  C      -4.148950     -7.112731      3.538892
  H      -2.814392     -7.386654      5.195585
  H      -2.101912     -6.477334      3.862951
  H      -5.002424     -7.420345      4.158665
  H      -3.832977     -7.975911      2.924338
  H      -7.948407     -5.541201      2.966166
  H      -7.026421     -6.459612      4.167153
  H      -6.181676     -5.491619      1.393438
  H      -6.249063     -7.177302      1.965628
  H      -2.971428     -4.200129      0.318647
  H      -4.739563     -4.254636      0.388196
  H      -2.681418     -5.972844      1.861571
  H      -3.930723     -6.537856      0.714610
  C      -4.394558     -1.018798      1.808612
  C      -3.315143     -2.101117      1.714605
  C      -2.025691     -1.697982      2.475373
  C      -0.910800     -2.676263      2.235780
  C      -0.750996     -3.792893      3.067000
  C       0.250963     -4.734188      2.823993
  C       1.118277     -4.570571      1.737289
  S       2.400748     -5.767445      1.435751
  C       3.835773     -5.013128      2.161302
  C       5.044553     -5.718844      2.043216
  C       6.210226     -5.209652      2.611953
  C       6.191859     -3.992002      3.296741
  C       4.991234     -3.288747      3.404314
  C       3.814309     -3.791556      2.844673
  C       0.969791     -3.461238      0.895151
  C      -0.033923     -2.527819      1.147456
  C      -8.515527     -4.258046      5.327870
  C      -7.399354     -3.523691      4.581286
  C      -7.949426     -2.491175      3.552817
  C      -8.478503     -3.121532      2.302873
  C      -7.607824     -3.357748      1.226694
  C      -8.034591     -4.031335      0.088778
  C      -9.350264     -4.506628      0.011510
  S      -9.897253     -5.398172     -1.423852
  C      -8.714873     -6.724227     -1.477989
  C      -8.663163     -7.490761     -2.652795
  C      -7.783753     -8.569082     -2.743890
  C      -6.937580     -8.886330     -1.677756
  C      -6.986701     -8.116758     -0.512725
  C      -7.872652     -7.044671     -0.403355
  C     -10.240178     -4.257109      1.063190
  C      -9.806077     -3.558734      2.191011
  C      -4.602072     -5.002700      7.261926
  C      -3.275966     -5.289635      6.542745
  C      -2.194631     -4.277637      6.966856
  C      -0.757438     -4.611926      6.631156
  C      -0.254941     -5.923230      6.634737
  C       1.088782     -6.188759      6.376896
  C       1.984977     -5.135361      6.144367
  S       3.694262     -5.438022      5.761134
  C       4.287451     -6.317752      7.186572
  C       3.731342     -6.193158      8.468349
  C       4.294913     -6.883630      9.542227
  C       5.420905     -7.690450      9.359983
  C       5.980276     -7.805230      8.084295
  C       5.416648     -7.131576      7.001020
  C       1.501226     -3.823365      6.140024
  C       0.145877     -3.576177      6.359937
  H      -4.772941     -0.912796      2.835627
  H      -3.999283     -0.043307      1.485312
  H      -5.249144     -1.272075      1.162220
  H      -3.027729     -2.168141      0.648661
  H      -2.262703     -1.647003      3.548862
  H      -1.725339     -0.693236      2.138243
  H      -1.409322     -3.926820      3.927081
  H       0.384804     -5.581866      3.495456
  H       5.066070     -6.668900      1.507157
  H       7.142267     -5.770766      2.517181
  H       7.106000     -3.596836      3.741829
  H       4.960921     -2.337307      3.937133
  H       2.882760     -3.236661      2.939210
  H       1.653590     -3.325820      0.095106
  H      -0.134079     -1.656569      0.495652
  H      -9.136268     -3.532050      5.874234
  H      -8.090466     -4.962883      6.058510
  H      -9.175591     -4.819821      4.650922
  H      -6.843093     -2.921826      5.315357
  H      -7.115254     -1.821035      3.297710
  H      -8.725200     -1.884803      4.048625
  H      -6.574422     -3.014682      1.300299
  H      -7.346864     -4.208996     -0.739289
  H      -9.308439     -7.235203     -3.495507
  H      -7.752293     -9.157319     -3.662358
  H      -6.244070     -9.724438     -1.755965
  H      -6.333856     -8.356626      0.328915
  H      -7.908155     -6.453949      0.514586
  H     -11.266420     -4.621086      0.997660
  H     -10.506320     -3.370270      3.007995
  H      -5.347632     -5.763703      6.988030
  H      -5.014290     -4.021733      6.982623
  H      -4.468087     -5.018720      8.354850
  H      -2.960525     -6.292189      6.883960
  H      -2.264007     -4.135678      8.061410
  H      -2.446635     -3.305185      6.513692
  H      -0.920246     -6.763540      6.835739
  H       1.451474     -7.217351      6.365207
  H       2.859301     -5.558366      8.624602
  H       3.850837     -6.780929     10.534210
  H       5.857068     -8.226804     10.203889
  H       6.857655     -8.434804      7.924663
  H       5.846988     -7.238386      6.003903
  H       2.188608     -2.998506      5.950536
  H      -0.222608     -2.549223      6.323898
  N      -4.259772     -2.376373      4.990430
  H      -4.359147     -1.430161      4.620462
  H      -4.327035     -2.314853      6.007321
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.472164482218
  N      -3.643591     -3.528837      2.011897
  C      -3.623979     -4.508917      0.925385
  C      -3.474578     -5.916404      1.474950
  N      -4.384403     -6.105325      2.629210
  C      -5.789452     -6.288697      2.207547
  C      -6.740511     -5.821012      3.295888
  N      -6.261798     -4.546030      3.856981
  Mo     -4.325495     -4.174813      3.797494
  N      -3.285465     -5.376268      5.036075
  C      -2.824420     -6.628128      4.438559
  C      -3.911536     -7.184537      3.529817
  H      -2.596851     -7.380742      5.213043
  H      -1.886052     -6.487782      3.864698
  H      -4.766461     -7.498586      4.145057
  H      -3.564208     -8.054614      2.942040
  H      -7.740362     -5.737829      2.832731
  H      -6.819869     -6.593720      4.086289
  H      -5.940223     -5.670216      1.315609
  H      -5.975774     -7.340056      1.932503
  H      -2.772183     -4.322549      0.246628
  H      -4.538092     -4.437018      0.297522
  H      -2.448134     -6.046863      1.844752
  H      -3.664034     -6.678070      0.696107
  C      -4.343913     -1.161206      1.592309
  C      -3.215502     -2.195329      1.570373
  C      -1.970771     -1.703511      2.346011
  C      -0.802862     -2.631086      2.181664
  C      -0.615332     -3.702091      3.064842
  C       0.443981     -4.593870      2.901800
  C       1.336620     -4.430034      1.838030
  S       2.689611     -5.566557      1.648991
  C       4.049437     -4.666318      2.354147
  C       5.304028     -5.297556      2.328961
  C       6.414235     -4.665742      2.885807
  C       6.294702     -3.397674      3.463989
  C       5.048604     -2.769965      3.478732
  C       3.926452     -3.395585      2.933163
  C       1.156510     -3.370472      0.935429
  C       0.097978     -2.482276      1.115859
  C      -8.335718     -4.352878      5.263997
  C      -7.237272     -3.628075      4.483098
  C      -7.830375     -2.560801      3.504206
  C      -8.477867     -3.107852      2.271999
  C      -7.720967     -3.342668      1.113812
  C      -8.286892     -3.954700      0.000848
  C      -9.632992     -4.356653      0.028618
  S     -10.367995     -5.170618     -1.368288
  C      -9.419513     -6.669163     -1.509798
  C      -9.521562     -7.364355     -2.725961
  C      -8.845649     -8.570283     -2.902722
  C      -8.053240     -9.094153     -1.878823
  C      -7.953184     -8.401645     -0.669913
  C      -8.633835     -7.198186     -0.472653
  C     -10.410264     -4.089365      1.158777
  C      -9.833759     -3.464403      2.263608
  C      -4.483157     -4.983394      7.175457
  C      -3.136270     -5.267736      6.496445
  C      -2.072579     -4.241312      6.928522
  C      -0.634634     -4.607058      6.635991
  C      -0.177932     -5.934116      6.683069
  C       1.160469     -6.253064      6.472694
  C       2.098669     -5.239109      6.242471
  S       3.804696     -5.621302      5.926400
  C       4.299600     -6.495362      7.390130
  C       3.693704     -6.323152      8.642721
  C       4.183346     -7.012949      9.752173
  C       5.284506     -7.865848      9.633347
  C       5.893574     -8.028153      8.385682
  C       5.402953     -7.355513      7.266773
  C       1.663951     -3.908565      6.191217
  C       0.311985     -3.605830      6.368777
  H      -4.756404     -1.030295      2.600552
  H      -3.985105     -0.182755      1.239368
  H      -5.166242     -1.481528      0.934374
  H      -2.900802     -2.289411      0.514254
  H      -2.243625     -1.621233      3.409643
  H      -1.709230     -0.699650      1.975599
  H      -1.297557     -3.835601      3.904246
  H       0.599458     -5.402586      3.618080
  H       5.405412     -6.285671      1.875206
  H       7.382903     -5.169278      2.864560
  H       7.166077     -2.906047      3.899500
  H       4.938700     -1.781914      3.929855
  H       2.956582     -2.897290      2.959423
  H       1.882502     -3.227800      0.109017
  H      -0.028095     -1.647256      0.421216
  H      -8.928419     -3.622904      5.833332
  H      -7.895175     -5.064878      5.976359
  H      -9.024415     -4.903832      4.609187
  H      -6.645339     -3.037364      5.198009
  H      -6.995095     -1.902658      3.222706
  H      -8.559966     -1.955142      4.065310
  H      -6.667742     -3.057121      1.103069
  H      -7.684089     -4.136463     -0.890314
  H     -10.126149     -6.951263     -3.536047
  H      -8.932077     -9.097933     -3.854336
  H      -7.518836    -10.034272     -2.022014
  H      -7.343758     -8.808089      0.139107
  H      -8.558559     -6.674198      0.488060
  H     -11.458573     -4.391748      1.176357
  H     -10.445807     -3.268108      3.146572
  H      -5.212325     -5.757940      6.900293
  H      -4.897974     -4.014989      6.863343
  H      -4.377353     -4.973627      8.270602
  H      -2.813387     -6.257678      6.867337
  H      -2.168376     -4.081167      8.018342
  H      -2.307130     -3.275887      6.452792
  H      -0.879003     -6.745651      6.884281
  H       1.486676     -7.294006      6.497646
  H       2.840585     -5.651631      8.747719
  H       3.701411     -6.873544     10.722072
  H       5.663002     -8.401350     10.505139
  H       6.751701     -8.694195      8.276235
  H       5.869837     -7.497649      6.289205
  H       2.388162     -3.113946      6.002224
  H      -0.015870     -2.564622      6.305272
  N      -4.174325     -2.429289      4.879044
  H      -4.293606     -1.487506      4.504614
  H      -4.259510     -2.361560      5.894015
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.473529308638
  N      -3.663204     -3.412981      2.032631
  C      -3.659434     -4.353010      0.911630
  C      -3.544161     -5.781864      1.414431
  N      -4.461210     -5.993019      2.559287
  C      -5.875573     -6.131329      2.131078
  C      -6.806100     -5.682584      3.248055
  N      -6.295323     -4.450507      3.846888
  Mo     -4.355434     -4.107226      3.793987
  N      -3.341002     -5.371084      4.989411
  C      -2.910751     -6.612484      4.347256
  C      -4.013475     -7.113935      3.420962
  H      -2.699841     -7.396194      5.094989
  H      -1.972627     -6.475082      3.776246
  H      -4.874299     -7.429817      4.027057
  H      -3.686905     -7.970241      2.801847
  H      -7.809248     -5.541183      2.813282
  H      -6.905573     -6.478956      4.012472
  H      -6.018385     -5.474967      1.261628
  H      -6.090088     -7.169533      1.814715
  H      -2.800125     -4.162020      0.243850
  H      -4.568189     -4.238582      0.281566
  H      -2.522054     -5.946255      1.782921
  H      -3.747100     -6.512827      0.609963
  C      -4.325259     -1.015067      1.701775
  C      -3.212928     -2.066793      1.649705
  C      -1.970023     -1.627458      2.465620
  C      -0.817935     -2.570739      2.266828
  C      -0.657944     -3.690578      3.094399
  C       0.385230     -4.594927      2.889342
  C       1.286748     -4.397861      1.836865
  S       2.613745     -5.555893      1.583572
  C       4.011577     -4.739214      2.316405
  C       5.238764     -5.419568      2.256034
  C       6.376985     -4.859427      2.832426
  C       6.313331     -3.613970      3.464786
  C       5.093921     -2.936679      3.515115
  C       3.943859     -3.492098      2.950301
  C       1.130308     -3.291971      0.990253
  C       0.092811     -2.388793      1.213020
  C      -8.384608     -4.392217      5.227632
  C      -7.293469     -3.602334      4.501679
  C      -7.864025     -2.534222      3.523889
  C      -8.444869     -3.110548      2.265459
  C      -7.612891     -3.335293      1.153500
  C      -8.089685     -3.963555      0.006827
  C      -9.421257     -4.394540     -0.051973
  S     -10.044183     -5.210052     -1.505131
  C      -9.212101     -6.780668     -1.463821
  C      -9.133230     -7.490327     -2.672882
  C      -8.540505     -8.752296     -2.705397
  C      -8.013352     -9.318460     -1.540733
  C      -8.096694     -8.610673     -0.339143
  C      -8.697142     -7.352411     -0.293362
  C     -10.276718     -4.140050      1.028699
  C      -9.789479     -3.498759      2.170932
  C      -4.526485     -5.033254      7.151301
  C      -3.189909     -5.317362      6.451346
  C      -2.110604     -4.318247      6.907545
  C      -0.669143     -4.665320      6.605272
  C      -0.181735     -5.982804      6.608293
  C       1.166635     -6.260501      6.391409
  C       2.079834     -5.214764      6.194997
  S       3.799478     -5.534154      5.879395
  C       4.315682     -6.436542      7.319987
  C       3.685319     -6.337550      8.568763
  C       4.193697     -7.039947      9.662077
  C       5.337175     -7.832518      9.532507
  C       5.970153     -7.922297      8.289831
  C       5.461864     -7.237821      7.186315
  C       1.610838     -3.896949      6.186619
  C       0.253769     -3.636485      6.375614
  H      -4.748045     -0.922044      2.711885
  H      -3.946020     -0.027771      1.395769
  H      -5.143800     -1.289077      1.022539
  H      -2.882694     -2.120913      0.595287
  H      -2.252824     -1.588617      3.528794
  H      -1.687232     -0.612431      2.144433
  H      -1.348751     -3.854787      3.923310
  H       0.519670     -5.442658      3.562239
  H       5.296203     -6.390396      1.758962
  H       7.323398     -5.401163      2.782891
  H       7.206150     -3.178015      3.914773
  H       5.026987     -1.965796      4.010054
  H       2.995467     -2.959401      3.005996
  H       1.833061     -3.139600      0.182203
  H      -0.015295     -1.521873      0.556017
  H      -9.016231     -3.704789      5.808654
  H      -7.937578     -5.116293      5.924243
  H      -9.037858     -4.940530      4.533744
  H      -6.744173     -3.021834      5.257442
  H      -7.034500     -1.858010      3.268023
  H      -8.618941     -1.944239      4.068141
  H      -6.567907     -3.024420      1.207044
  H      -7.431191     -4.132382     -0.847119
  H      -9.530197     -7.046307     -3.588125
  H      -8.482833     -9.291950     -3.652471
  H      -7.543688    -10.302537     -1.569848
  H      -7.698997     -9.045160      0.580965
  H      -8.773708     -6.819081      0.650158
  H     -11.317371     -4.463730      0.977467
  H     -10.463519     -3.312037      3.010108
  H      -5.271205     -5.785671      6.856171
  H      -4.928055     -4.048040      6.875966
  H      -4.412039     -5.061738      8.245635
  H      -2.884834     -6.324979      6.786221
  H      -2.204273     -4.189631      8.001545
  H      -2.342065     -3.339243      6.459275
  H      -0.861740     -6.817322      6.782235
  H       1.519596     -7.292968      6.385253
  H       2.799124     -5.713114      8.683613
  H       3.692230     -6.957411     10.628374
  H       5.730377     -8.377494     10.391840
  H       6.861658     -8.541252      8.171556
  H       5.949457     -7.324870      6.213945
  H       2.313284     -3.078001      6.028501
  H      -0.099565     -2.603440      6.352630
  N      -4.162626     -2.384362      4.903102
  H      -4.271978     -1.439967      4.535116
  H      -4.239187     -2.328084      5.919387
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.473709924720
  N      -3.664918     -3.403474      2.027821
  C      -3.656375     -4.348518      0.910947
  C      -3.535091     -5.774901      1.419832
  N      -4.450323     -5.985877      2.566290
  C      -5.864130     -6.134879      2.140667
  C      -6.795232     -5.685886      3.257006
  N      -6.291645     -4.446061      3.846822
  Mo     -4.353437     -4.093218      3.792160
  N      -3.330014     -5.346026      4.991762
  C      -2.894502     -6.588441      4.355111
  C      -3.995753     -7.100169      3.432914
  H      -2.677999     -7.367148      5.106404
  H      -1.957902     -6.448878      3.781829
  H      -4.854034     -7.417371      4.041801
  H      -3.665649     -7.957868      2.817696
  H      -7.800279     -5.553511      2.824112
  H      -6.888001     -6.478310      4.026383
  H      -6.012566     -5.483931      1.268308
  H      -6.072575     -7.175898      1.829919
  H      -2.797242     -4.156796      0.243156
  H      -4.564871     -4.240362      0.279447
  H      -2.512073     -5.933145      1.788409
  H      -3.734965     -6.510191      0.618548
  C      -4.329593     -1.007147      1.684358
  C      -3.216226     -2.058104      1.640602
  C      -1.977751     -1.613876      2.459933
  C      -0.827862     -2.563704      2.281696
  C      -0.681157     -3.675132      3.122824
  C       0.360350     -4.585660      2.938514
  C       1.272368     -4.404390      1.892372
  S       2.597520     -5.569969      1.666456
  C       3.997420     -4.733555      2.372470
  C       5.223952     -5.416529      2.329549
  C       6.363969     -4.840426      2.886293
  C       6.302846     -3.576396      3.480979
  C       5.084056     -2.896958      3.514039
  C       3.932169     -3.468061      2.969124
  C       1.128159     -3.308197      1.030834
  C       0.092904     -2.397706      1.234105
  C      -8.382801     -4.387012      5.224741
  C      -7.294764     -3.597022      4.494324
  C      -7.871487     -2.537888      3.509224
  C      -8.452886     -3.122594      2.254780
  C      -7.625382     -3.339774      1.137883
  C      -8.103575     -3.971435     -0.006505
  C      -9.431408     -4.414675     -0.057222
  S     -10.056361     -5.234188     -1.507206
  C      -9.218230     -6.801556     -1.464748
  C      -9.141279     -7.514942     -2.671703
  C      -8.542563     -8.774110     -2.702334
  C      -8.006645     -9.333282     -1.538245
  C      -8.086819     -8.621192     -0.339020
  C      -8.693477     -7.365819     -0.295022
  C     -10.282119     -4.169466      1.029185
  C      -9.794355     -3.522909      2.168008
  C      -4.509443     -4.991721      7.154882
  C      -3.175663     -5.284018      6.453057
  C      -2.090838     -4.286947      6.900885
  C      -0.652839     -4.645170      6.595380
  C      -0.176352     -5.966577      6.603223
  C       1.168524     -6.256811      6.381415
  C       2.089353     -5.220005      6.174518
  S       3.804685     -5.556247      5.852696
  C       4.313336     -6.476845      7.284267
  C       3.672488     -6.399114      8.529160
  C       4.175396     -7.115082      9.616141
  C       5.323630     -7.900365      9.484238
  C       5.966961     -7.969040      8.245561
  C       5.464235     -7.270861      7.148094
  C       1.631505     -3.898125      6.161066
  C       0.277582     -3.624994      6.356283
  H      -4.756589     -0.911029      2.692332
  H      -3.949645     -0.020531      1.376920
  H      -5.145271     -1.283723      1.002574
  H      -2.881499     -2.116513      0.587880
  H      -2.268397     -1.562049      3.520420
  H      -1.688947     -0.603529      2.129558
  H      -1.380700     -3.827283      3.946488
  H       0.485080     -5.426052      3.622480
  H       5.279492     -6.401735      1.861517
  H       7.309885     -5.384223      2.850747
  H       7.197102     -3.127926      3.915544
  H       5.018934     -1.911899      3.980267
  H       2.983968     -2.933511      3.012467
  H       1.838399     -3.169670      0.222875
  H      -0.005961     -1.538395      0.565694
  H      -9.018543     -3.698379      5.799846
  H      -7.932981     -5.103580      5.927267
  H      -9.032486     -4.943772      4.534334
  H      -6.749263     -3.008538      5.246746
  H      -7.045477     -1.859797      3.247264
  H      -8.627704     -1.947478      4.051308
  H      -6.583204     -3.018487      1.184853
  H      -7.449119     -4.134302     -0.864723
  H      -9.544611     -7.076138     -3.586660
  H      -8.486878     -9.317008     -3.647666
  H      -7.532055    -10.314995     -1.566189
  H      -7.681334     -9.049641      0.580515
  H      -8.765991     -6.827972      0.646435
  H     -11.320063     -4.502603      0.984116
  H     -10.465230     -3.341831      3.010918
  H      -5.257599     -5.743329      6.866292
  H      -4.908454     -4.006628      6.875101
  H      -4.391797     -5.014370      8.248949
  H      -2.872277     -6.290582      6.792909
  H      -2.180392     -4.152519      7.994586
  H      -2.318098     -3.308893      6.448282
  H      -0.862750     -6.794399      6.784498
  H       1.512810     -7.292228      6.379188
  H       2.782394     -5.780582      8.645857
  H       3.665749     -7.049154     10.579445
  H       5.712526     -8.455984     10.338709
  H       6.862184     -8.582201      8.125459
  H       5.959902     -7.341385      6.178351
  H       2.340071     -3.086077      5.994272
  H      -0.066944     -2.588886      6.330502
  N      -4.169119     -2.366410      4.896285
  H      -4.289438     -1.423432      4.527737
  H      -4.240447     -2.308963      5.912937
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.473964509083
  N      -3.669099     -3.402569      2.045545
  C      -3.649970     -4.351396      0.931931
  C      -3.516902     -5.775065      1.445803
  N      -4.430535     -5.991435      2.592484
  C      -5.841697     -6.158201      2.166690
  C      -6.777735     -5.714872      3.280745
  N      -6.289321     -4.463850      3.862850
  Mo     -4.354351     -4.092588      3.811048
  N      -3.319255     -5.330410      5.016462
  C      -2.870051     -6.570886      4.385764
  C      -3.964594     -7.097348      3.463829
  H      -2.647156     -7.344181      5.140755
  H      -1.933432     -6.424293      3.813850
  H      -4.819878     -7.421160      4.073407
  H      -3.625112     -7.953992      2.852301
  H      -7.784498     -5.597478      2.848074
  H      -6.860473     -6.504230      4.054482
  H      -5.997685     -5.512471      1.292296
  H      -6.037645     -7.202456      1.859883
  H      -2.789849     -4.154870      0.266741
  H      -4.556778     -4.252423      0.296544
  H      -2.492776     -5.922951      1.815460
  H      -3.709237     -6.514752      0.646713
  C      -4.333747     -1.004411      1.713508
  C      -3.223077     -2.057343      1.655083
  C      -1.974005     -1.616946      2.459726
  C      -0.830011     -2.571060      2.267912
  C      -0.680453     -3.684885      3.105208
  C       0.350875     -4.603256      2.904937
  C       1.249975     -4.426867      1.847023
  S       2.561291     -5.603576      1.600083
  C       3.973831     -4.788965      2.306156
  C       5.190904     -5.488402      2.256482
  C       6.340276     -4.930063      2.811953
  C       6.297920     -3.668040      3.412762
  C       5.088465     -2.972609      3.452847
  C       3.927479     -3.525380      2.908502
  C       1.103188     -3.327745      0.989411
  C       0.077637     -2.409673      1.208374
  C      -8.387018     -4.411396      5.231902
  C      -7.301045     -3.616570      4.503713
  C      -7.885464     -2.560466      3.517365
  C      -8.462489     -3.140901      2.259058
  C      -7.640162     -3.324373      1.132425
  C      -8.117239     -3.943532     -0.019401
  C      -9.437322     -4.410409     -0.066477
  S     -10.061276     -5.214543     -1.525416
  C      -9.210822     -6.775693     -1.505070
  C      -9.137657     -7.477132     -2.719295
  C      -8.526703     -8.729792     -2.766789
  C      -7.972704     -9.293256     -1.613293
  C      -8.046401     -8.591841     -0.407419
  C      -8.666037     -7.343393     -0.346084
  C     -10.281938     -4.201817      1.031799
  C      -9.797156     -3.563548      2.176018
  C      -4.513080     -4.982790      7.172584
  C      -3.172841     -5.263193      6.478516
  C      -2.100294     -4.255200      6.931208
  C      -0.658348     -4.601932      6.632774
  C      -0.173281     -5.920082      6.643662
  C       1.174170     -6.201636      6.426801
  C       2.088887     -5.159045      6.223073
  S       3.806965     -5.484778      5.904682
  C       4.310737     -6.432388      7.319878
  C       3.644578     -6.406904      8.553543
  C       4.144844     -7.141553      9.629197
  C       5.314888     -7.894007      9.497380
  C       5.983124     -7.910692      8.270075
  C       5.483687     -7.193438      7.183492
  C       1.622911     -3.839790      6.207970
  C       0.266235     -3.575397      6.397293
  H      -4.751643     -0.912046      2.725441
  H      -3.954425     -0.017140      1.407745
  H      -5.156232     -1.275968      1.037645
  H      -2.899913     -2.115174      0.598772
  H      -2.251727     -1.564017      3.523563
  H      -1.685514     -0.607763      2.125602
  H      -1.369463     -3.832631      3.938262
  H       0.478056     -5.446368      3.585195
  H       5.231591     -6.472599      1.784900
  H       7.278624     -5.486579      2.771374
  H       7.199429     -3.233704      3.846778
  H       5.037974     -1.989002      3.923871
  H       2.986553     -2.978253      2.957533
  H       1.802443     -3.195004      0.167290
  H      -0.024713     -1.549387      0.541704
  H      -9.029649     -3.724973      5.801944
  H      -7.935516     -5.122562      5.938706
  H      -9.030222     -4.974654      4.540975
  H      -6.761796     -3.023210      5.257085
  H      -7.064818     -1.875036      3.258204
  H      -8.646800     -1.977482      4.060477
  H      -6.604058     -2.983388      1.175742
  H      -7.467762     -4.079837     -0.885998
  H      -9.554083     -7.034286     -3.626390
  H      -8.475094     -9.263888     -3.717341
  H      -7.487867    -10.269450     -1.654944
  H      -7.624779     -9.022723      0.503564
  H      -8.730368     -6.811698      0.600476
  H     -11.314021     -4.553057      0.989588
  H     -10.464337     -3.407644      3.026801
  H      -5.252673     -5.742080      6.882104
  H      -4.920110     -4.001947      6.889073
  H      -4.400380     -5.002283      8.267185
  H      -2.860644     -6.265897      6.822318
  H      -2.196762     -4.121402      8.024464
  H      -2.333529     -3.279189      6.477254
  H      -0.855559     -6.752183      6.822005
  H       1.525129     -7.234791      6.425437
  H       2.736962     -5.814307      8.670206
  H       3.615438     -7.116539     10.583764
  H       5.701530     -8.464374     10.343118
  H       6.895585     -8.497888      8.150078
  H       5.999115     -7.223168      6.221730
  H       2.327032     -3.023295      6.043304
  H      -0.085241     -2.541543      6.368705
  N      -4.189354     -2.362815      4.913073
  H      -4.323813     -1.420635      4.546679
  H      -4.255681     -2.306624      5.930142
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474135838994
  N      -3.667611     -3.417333      2.049636
  C      -3.646410     -4.370814      0.940061
  C      -3.512873     -5.791948      1.460223
  N      -4.429291     -6.003236      2.605478
  C      -5.838316     -6.172323      2.175566
  C      -6.778808     -5.725430      3.283725
  N      -6.293721     -4.470917      3.863646
  Mo     -4.358486     -4.098939      3.816178
  N      -3.325059     -5.330490      5.029597
  C      -2.873707     -6.573588      4.405722
  C      -3.965273     -7.104785      3.483378
  H      -2.651954     -7.343333      5.164684
  H      -1.935800     -6.428894      3.835404
  H      -4.822128     -7.425924      4.092111
  H      -3.623717     -7.964272      2.877022
  H      -7.783532     -5.612343      2.845184
  H      -6.862974     -6.512264      4.059828
  H      -5.991169     -5.530311      1.298300
  H      -6.032435     -7.217611      1.872623
  H      -2.785600     -4.176305      0.275270
  H      -4.552503     -4.275392      0.303220
  H      -2.489546     -5.937443      1.833063
  H      -3.702752     -6.535268      0.663966
  C      -4.332925     -1.021799      1.707322
  C      -3.221640     -2.074106      1.652656
  C      -1.971355     -1.629537      2.452681
  C      -0.824836     -2.580036      2.257763
  C      -0.662210     -3.686146      3.102648
  C       0.371052     -4.601662      2.899972
  C       1.259871     -4.429633      1.832624
  S       2.574571     -5.601974      1.582607
  C       3.976741     -4.798186      2.321043
  C       5.186203     -5.512418      2.310404
  C       6.327027     -4.962680      2.891415
  C       6.283615     -3.695411      3.480876
  C       5.081807     -2.985896      3.483301
  C       3.929295     -3.529324      2.912092
  C       1.100575     -3.337707      0.967985
  C       0.072376     -2.422792      1.188846
  C      -8.387869     -4.411780      5.239666
  C      -7.303320     -3.619775      4.506142
  C      -7.894090     -2.563687      3.522296
  C      -8.472309     -3.139407      2.262928
  C      -7.653598     -3.316990      1.133206
  C      -8.133764     -3.933674     -0.018562
  C      -9.453131     -4.404320     -0.062069
  S     -10.079865     -5.207448     -1.520274
  C      -9.211740     -6.758958     -1.517994
  C      -9.161931     -7.461829     -2.732645
  C      -8.537017     -8.706829     -2.794544
  C      -7.944912     -9.260674     -1.655629
  C      -7.994498     -8.557569     -0.449556
  C      -8.628349     -7.316942     -0.372941
  C     -10.293673     -4.202478      1.040146
  C      -9.806020     -3.565978      2.183826
  C      -4.525094     -4.973575      7.180374
  C      -3.182537     -5.257003      6.491789
  C      -2.111402     -4.247046      6.943162
  C      -0.670690     -4.594782      6.641488
  C      -0.186696     -5.913221      6.655954
  C       1.158437     -6.197314      6.429103
  C       2.072617     -5.156701      6.213248
  S       3.785545     -5.485707      5.871606
  C       4.313725     -6.418945      7.287347
  C       3.689646     -6.355762      8.541525
  C       4.208638     -7.082441      9.613715
  C       5.356229     -7.864328      9.457505
  C       5.982722     -7.918557      8.209401
  C       5.463943     -7.209181      7.126666
  C       1.608070     -3.836916      6.196501
  C       0.252846     -3.570181      6.393713
  H      -4.747920     -0.922708      2.719748
  H      -3.955255     -0.036596      1.393423
  H      -5.157242     -1.299176      1.035542
  H      -2.900373     -2.136980      0.596112
  H      -2.245852     -1.576730      3.517339
  H      -1.687028     -0.619788      2.116648
  H      -1.342757     -3.829826      3.943147
  H       0.507760     -5.439189      3.585211
  H       5.227296     -6.502000      1.850518
  H       7.259310     -5.530731      2.881358
  H       7.178262     -3.268264      3.935771
  H       5.030573     -1.997902      3.944795
  H       2.994329     -2.970125      2.930289
  H       1.793625     -3.206567      0.138565
  H      -0.039548     -1.567891      0.516809
  H      -9.027219     -3.723292      5.810982
  H      -7.934696     -5.122382      5.946014
  H      -9.034663     -4.975218      4.552277
  H      -6.759640     -3.025479      5.255736
  H      -7.075801     -1.874983      3.264698
  H      -8.657199     -1.985397      4.068025
  H      -6.618100     -2.974002      1.173839
  H      -7.486724     -4.065387     -0.887573
  H      -9.607927     -7.025989     -3.628997
  H      -8.504269     -9.242130     -3.745217
  H      -7.448907    -10.230680     -1.708683
  H      -7.542257     -8.981227      0.449849
  H      -8.673265     -6.783697      0.575115
  H     -11.324781     -4.556939      1.001183
  H     -10.469979     -3.415195      3.038029
  H      -5.263923     -5.733554      6.889511
  H      -4.930633     -3.993339      6.891798
  H      -4.416373     -4.989373      8.275482
  H      -2.870855     -6.258265      6.840468
  H      -2.206853     -4.111613      8.036342
  H      -2.345370     -3.271837      6.487905
  H      -0.869007     -6.743847      6.841949
  H       1.507843     -7.230959      6.427781
  H       2.800293     -5.739930      8.676886
  H       3.712120     -7.027899     10.584581
  H       5.757754     -8.428309     10.300593
  H       6.877137     -8.528887      8.070500
  H       5.946138     -7.267855      6.148912
  H       2.311707     -3.022136      6.020995
  H      -0.098568     -2.536440      6.358851
  N      -4.200989     -2.364919      4.912701
  H      -4.345823     -1.425016      4.543525
  H      -4.269582     -2.305949      5.929442
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474153444138
  N      -3.640949     -3.406848      2.035730
  C      -3.607206     -4.369329      0.934195
  C      -3.477147     -5.786267      1.466091
  N      -4.403443     -5.989135      2.604754
  C      -5.807597     -6.160737      2.163985
  C      -6.757101     -5.709241      3.261943
  N      -6.278325     -4.447956      3.838908
  Mo     -4.342728     -4.076948      3.802762
  N      -3.319152     -5.299764      5.033366
  C      -2.864018     -6.547766      4.422476
  C      -3.947739     -7.084601      3.494494
  H      -2.650004     -7.312279      5.189345
  H      -1.920216     -6.408203      3.859456
  H      -4.810088     -7.401022      4.098271
  H      -3.601525     -7.948696      2.897129
  H      -7.757967     -5.601234      2.812979
  H      -6.846313     -6.492519      4.041309
  H      -5.952767     -5.522637      1.283015
  H      -5.997933     -7.207041      1.864327
  H      -2.739738     -4.178773      0.276694
  H      -4.507031     -4.280278      0.287666
  H      -2.457131     -5.928766      1.848917
  H      -3.659717     -6.535571      0.673650
  C      -4.310976     -1.018294      1.661457
  C      -3.195127     -2.066240      1.629788
  C      -1.955608     -1.608142      2.438280
  C      -0.798077     -2.547147      2.255744
  C      -0.629154     -3.646915      3.107497
  C       0.415637     -4.551275      2.917906
  C       1.311432     -4.373324      1.857744
  S       2.641360     -5.530768      1.622530
  C       4.025137     -4.707547      2.375072
  C       5.252990     -5.388862      2.341305
  C       6.383817     -4.818138      2.921302
  C       6.311272     -3.563694      3.535870
  C       5.090675     -2.888152      3.563793
  C       3.948437     -3.451523      2.991260
  C       1.146425     -3.287536      0.986029
  C       0.104943     -2.384441      1.193288
  C      -8.369944     -4.357935      5.224393
  C      -7.287980     -3.582254      4.469438
  C      -7.890072     -2.548926      3.466561
  C      -8.477691     -3.150390      2.225119
  C      -7.667688     -3.360737      1.095845
  C      -8.161489     -3.998389     -0.037980
  C      -9.485481     -4.459440     -0.061569
  S     -10.128498     -5.286342     -1.498728
  C      -9.263064     -6.838971     -1.471351
  C      -9.251508     -7.582944     -2.662527
  C      -8.627018     -8.828951     -2.702204
  C      -7.995412     -9.342230     -1.565668
  C      -8.004348     -8.597328     -0.383779
  C      -8.638520     -7.355359     -0.327621
  C     -10.314450     -4.232788      1.043548
  C      -9.813630     -3.573790      2.167724
  C      -4.544851     -4.933040      7.167280
  C      -3.193962     -5.219914      6.497138
  C      -2.125963     -4.212387      6.959501
  C      -0.687021     -4.569723      6.664729
  C      -0.219848     -5.894181      6.669043
  C       1.120761     -6.193868      6.439829
  C       2.048402     -5.163624      6.233979
  S       3.753278     -5.512097      5.875159
  C       4.269550     -6.513203      7.247523
  C       3.645183     -6.501746      8.503076
  C       4.156539     -7.282180      9.540542
  C       5.296602     -8.067387      9.348283
  C       5.923361     -8.070045      8.098999
  C       5.412107     -7.306172      7.050288
  C       1.601931     -3.836938      6.230601
  C       0.249899     -3.553871      6.428621
  H      -4.739415     -0.912166      2.666514
  H      -3.933689     -0.034443      1.344101
  H      -5.125227     -1.305189      0.981455
  H      -2.862431     -2.138459      0.577335
  H      -2.240070     -1.555529      3.500341
  H      -1.677564     -0.596480      2.102344
  H      -1.314794     -3.793927      3.942801
  H       0.556178     -5.383950      3.608699
  H       5.315912     -6.370392      1.866215
  H       7.330689     -5.360609      2.892993
  H       7.197824     -3.121044      3.991678
  H       5.016636     -1.911147      4.045720
  H       2.998429     -2.918083      3.028678
  H       1.848135     -3.149713      0.158774
  H      -0.010829     -1.533358      0.516887
  H      -9.006330     -3.657010      5.783260
  H      -7.914084     -5.052957      5.943908
  H      -9.019953     -4.935603      4.552856
  H      -6.740624     -2.970605      5.202622
  H      -7.073659     -1.866518      3.187618
  H      -8.650281     -1.959068      4.003873
  H      -6.628886     -3.026340      1.121809
  H      -7.521346     -4.154805     -0.907930
  H      -9.726901     -7.178127     -3.558366
  H      -8.624672     -9.396636     -3.634572
  H      -7.498974    -10.312905     -1.602264
  H      -7.519036     -8.988530      0.512789
  H      -8.648796     -6.786616      0.603577
  H     -11.347915     -4.581887      1.020710
  H     -10.469412     -3.400561      3.023895
  H      -5.279896     -5.694120      6.871048
  H      -4.946118     -3.954333      6.868522
  H      -4.450188     -4.943567      8.263614
  H      -2.887003     -6.220360      6.852866
  H      -2.228425     -4.079470      8.052221
  H      -2.352442     -3.235598      6.504561
  H      -0.913933     -6.717691      6.844823
  H       1.455968     -7.232184      6.427092
  H       2.761826     -5.883862      8.666477
  H       3.660053     -7.267729     10.512877
  H       5.692191     -8.673613     10.164411
  H       6.811972     -8.681974      7.932151
  H       5.893975     -7.323546      6.070220
  H       2.316718     -3.030036      6.060663
  H      -0.088058     -2.514940      6.402401
  N      -4.193031     -2.334532      4.887074
  H      -4.359176     -1.399608      4.514923
  H      -4.258677     -2.270487      5.903600
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474231939010
  N      -3.667564     -3.410376      2.039161
  C      -3.637774     -4.375414      0.939582
  C      -3.500392     -5.790575      1.474203
  N      -4.418731     -5.992626      2.619552
  C      -5.825983     -6.169298      2.189539
  C      -6.768652     -5.716115      3.292703
  N      -6.289584     -4.451189      3.860301
  Mo     -4.354898     -4.077104      3.812111
  N      -3.317161     -5.292801      5.038167
  C      -2.863576     -6.541198      4.426795
  C      -3.953170     -7.083883      3.509153
  H      -2.640491     -7.302921      5.193257
  H      -1.925236     -6.400202      3.855910
  H      -4.809505     -7.400559      4.120740
  H      -3.609290     -7.948928      2.912177
  H      -7.773413     -5.612297      2.851519
  H      -6.850068     -6.495810      4.076186
  H      -5.979277     -5.534485      1.307709
  H      -6.016031     -7.216881      1.894530
  H      -2.775415     -4.183521      0.276142
  H      -4.542026     -4.290824      0.298643
  H      -2.477548     -5.929170      1.850871
  H      -3.685933     -6.542409      0.684968
  C      -4.357862     -1.027806      1.662910
  C      -3.234873     -2.067974      1.625973
  C      -1.993225     -1.602011      2.425873
  C      -0.838012     -2.544631      2.246279
  C      -0.667640     -3.636472      3.107885
  C       0.370678     -4.548415      2.918595
  C       1.258974     -4.385713      1.849169
  S       2.580878     -5.552247      1.611343
  C       3.971449     -4.739085      2.361375
  C       5.190401     -5.436790      2.340245
  C       6.325702     -4.876643      2.921860
  C       6.266470     -3.616691      3.525672
  C       5.054466     -2.925337      3.541707
  C       3.907883     -3.477951      2.967227
  C       1.093356     -3.307007      0.969080
  C       0.057597     -2.396692      1.175232
  C      -8.385546     -4.364247      5.236745
  C      -7.299719     -3.586634      4.489541
  C      -7.894330     -2.548731      3.486995
  C      -8.462203     -3.143663      2.233283
  C      -7.636385     -3.333708      1.111737
  C      -8.109306     -3.964865     -0.034663
  C      -9.428378     -4.437806     -0.080004
  S     -10.041923     -5.258663     -1.533592
  C      -9.176719     -6.811125     -1.494590
  C      -9.154707     -7.558760     -2.683304
  C      -8.526704     -8.803108     -2.714555
  C      -7.903238     -9.311955     -1.571466
  C      -7.923419     -8.563916     -0.391909
  C      -8.560071     -7.322938     -0.344789
  C     -10.273664     -4.229964      1.016737
  C      -9.793372     -3.578601      2.154475
  C      -4.536020     -4.920411      7.176549
  C      -3.188270     -5.212228      6.501632
  C      -2.115207     -4.207726      6.960366
  C      -0.677598     -4.568912      6.661007
  C      -0.209685     -5.893061      6.677455
  C       1.131076     -6.194305      6.449374
  C       2.058191     -5.165620      6.232242
  S       3.762708     -5.513726      5.871191
  C       4.287458     -6.507762      7.245368
  C       3.684995     -6.475494      8.511291
  C       4.204201     -7.252168      9.547731
  C       5.330732     -8.053866      9.344020
  C       5.936017     -8.076933      8.084409
  C       5.416515     -7.317031      7.036854
  C       1.610686     -3.839643      6.215521
  C       0.258608     -3.555497      6.412893
  H      -4.777743     -0.920367      2.672148
  H      -3.990290     -0.042632      1.337403
  H      -5.176997     -1.324190      0.991533
  H      -2.908705     -2.141682      0.571731
  H      -2.274741     -1.542348      3.488481
  H      -1.715945     -0.592898      2.082046
  H      -1.348310     -3.771877      3.949092
  H       0.511172     -5.376154      3.615097
  H       5.242441     -6.423470      1.875718
  H       7.265704     -5.432051      2.904063
  H       7.156527     -3.182423      3.983392
  H       4.990605     -1.944494      4.016341
  H       2.964556     -2.933007      2.996965
  H       1.788767     -3.180315      0.136584
  H      -0.059352     -1.552259      0.490938
  H      -9.024641     -3.664570      5.794540
  H      -7.933361     -5.061734      5.956523
  H      -9.032180     -4.939867      4.559760
  H      -6.755236     -2.978544      5.227502
  H      -7.077924     -1.860438      3.222854
  H      -8.663621     -1.965984      4.019294
  H      -6.601168     -2.989795      1.154229
  H      -7.456488     -4.107533     -0.897580
  H      -9.624513     -7.157871     -3.583820
  H      -8.515978     -9.373468     -3.645072
  H      -7.404868    -10.281721     -1.601121
  H      -7.444708     -8.951386      0.509889
  H      -8.578449     -6.751561      0.584048
  H     -11.303233     -4.588808      0.977021
  H     -10.461392     -3.420694      3.004201
  H      -5.275011     -5.679105      6.882385
  H      -4.934798     -3.939655      6.878974
  H      -4.437483     -4.931214      8.272709
  H      -2.883172     -6.213188      6.857472
  H      -2.214842     -4.074623      8.053567
  H      -2.339366     -3.229724      6.506097
  H      -0.902716     -6.714585      6.865140
  H       1.466933     -7.232341      6.447855
  H       2.813003     -5.844152      8.683543
  H       3.724817     -7.221632     10.528284
  H       5.732665     -8.656834     10.159489
  H       6.813802     -8.701850      7.908816
  H       5.881133     -7.349943      6.048959
  H       2.324966     -3.034255      6.037543
  H      -0.079654     -2.517120      6.378523
  N      -4.201201     -2.331648      4.891026
  H      -4.383553     -1.399742      4.518385
  H      -4.253509     -2.266195      5.908530
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474248913386
  N      -3.664166     -3.398277      2.049029
  C      -3.628561     -4.356674      0.944243
  C      -3.490998     -5.774867      1.471632
  N      -4.412955     -5.986343      2.612386
  C      -5.818090     -6.164098      2.175566
  C      -6.765292     -5.719708      3.278741
  N      -6.291324     -4.456651      3.853434
  Mo     -4.357446     -4.077066      3.815529
  N      -3.322175     -5.296202      5.039597
  C      -2.863522     -6.540637      4.423644
  C      -3.948314     -7.081321      3.498350
  H      -2.642274     -7.305784      5.187506
  H      -1.922825     -6.394681      3.857781
  H      -4.806663     -7.403452      4.104687
  H      -3.600073     -7.942391      2.897924
  H      -7.769714     -5.616065      2.836958
  H      -6.846303     -6.503781      4.058188
  H      -5.970166     -5.524016      1.296925
  H      -6.004683     -7.210674      1.873182
  H      -2.762415     -4.160719      0.286528
  H      -4.529446     -4.268884      0.298805
  H      -2.469150     -5.913292      1.851022
  H      -3.671855     -6.522840      0.677537
  C      -4.342967     -1.009133      1.691337
  C      -3.224787     -2.054151      1.647651
  C      -1.980670     -1.599722      2.451653
  C      -0.828557     -2.544510      2.261955
  C      -0.656629     -3.641761      3.116870
  C       0.376460     -4.557063      2.914914
  C       1.257216     -4.392781      1.839906
  S       2.572356     -5.563537      1.585335
  C       3.967562     -4.768345      2.345897
  C       5.173575     -5.488599      2.349987
  C       6.309075     -4.944335      2.945975
  C       6.263365     -3.677639      3.537576
  C       5.064576     -2.963582      3.527435
  C       3.917464     -3.500556      2.939392
  C       1.091266     -3.307484      0.968098
  C       0.061529     -2.393402      1.186790
  C      -8.392488     -4.390873      5.221855
  C      -7.307370     -3.602047      4.485696
  C      -7.901968     -2.559576      3.487909
  C      -8.468841     -3.150643      2.231521
  C      -7.641360     -3.334587      1.110341
  C      -8.111379     -3.961939     -0.039149
  C      -9.429406     -4.436438     -0.088304
  S     -10.037226     -5.256453     -1.544750
  C      -9.177817     -6.812297     -1.494741
  C      -9.135028     -7.556490     -2.684970
  C      -8.510955     -8.803193     -2.707010
  C      -7.913081     -9.318223     -1.552976
  C      -7.954502     -8.573866     -0.371554
  C      -8.586632     -7.330285     -0.334173
  C     -10.277509     -4.232336      1.006954
  C      -9.799839     -3.585393      2.148455
  C      -4.537995     -4.932982      7.181734
  C      -3.190959     -5.216389      6.502687
  C      -2.123466     -4.204654      6.957981
  C      -0.683062     -4.553413      6.657202
  C      -0.202321     -5.873122      6.672160
  C       1.141805     -6.161024      6.446630
  C       2.059381     -5.122733      6.233525
  S       3.769361     -5.451235      5.881287
  C       4.290997     -6.465573      7.241446
  C       3.686011     -6.451321      8.506497
  C       4.202343     -7.243083      9.532750
  C       5.329142     -8.042038      9.320108
  C       5.937400     -8.046939      8.061810
  C       5.420352     -7.272014      7.024130
  C       1.598894     -3.801079      6.218634
  C       0.243784     -3.530720      6.412421
  H      -4.765231     -0.909276      2.700041
  H      -3.969811     -0.022446      1.377219
  H      -5.160661     -1.294392      1.014731
  H      -2.897122     -2.120319      0.593132
  H      -2.260706     -1.547704      3.514908
  H      -1.700186     -0.588710      2.115832
  H      -1.330610     -3.778364      3.963732
  H       0.519272     -5.388490      3.606688
  H       5.215110     -6.479844      1.893162
  H       7.238849     -5.516506      2.946908
  H       7.153756     -3.255157      4.004828
  H       5.011122     -1.976836      3.991828
  H       2.984038     -2.937891      2.947938
  H       1.778103     -3.181159      0.129753
  H      -0.056962     -1.544849      0.507706
  H      -9.037158     -3.699137      5.782812
  H      -7.940182     -5.092313      5.937583
  H      -9.033501     -4.963562      4.537332
  H      -6.769038     -2.997660      5.231013
  H      -7.085744     -1.870069      3.225918
  H      -8.671087     -1.978468      4.021918
  H      -6.606869     -2.989121      1.155920
  H      -7.456856     -4.101390     -0.901299
  H      -9.585077     -7.151290     -3.593612
  H      -8.483664     -9.371034     -3.638863
  H      -7.418401    -10.290153     -1.575708
  H      -7.496147     -8.966013      0.538905
  H      -8.621059     -6.761129      0.594835
  H     -11.306583     -4.592202      0.963989
  H     -10.469558     -3.431655      2.997478
  H      -5.272392     -5.697964      6.893832
  H      -4.945617     -3.956434      6.884078
  H      -4.434327     -4.940817      8.277236
  H      -2.879121     -6.215590      6.857285
  H      -2.221824     -4.070550      8.050911
  H      -2.355819     -3.229140      6.503080
  H      -0.886973     -6.701874      6.858321
  H       1.487790     -7.195848      6.444788
  H       2.813956     -5.822117      8.685930
  H       3.720788     -7.226482     10.512523
  H       5.728720     -8.657060     10.127662
  H       6.815428     -8.669405      7.879254
  H       5.887013     -7.290862      6.037025
  H       2.305603     -2.987729      6.046706
  H      -0.104467     -2.495514      6.379913
  N      -4.210612     -2.336354      4.901856
  H      -4.386617     -1.402061      4.531531
  H      -4.267066     -2.274145      5.919356
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474267394929
  N      -3.657867     -3.394626      2.052629
  C      -3.615996     -4.354506      0.949122
  C      -3.480428     -5.772034      1.478626
  N      -4.406878     -5.982354      2.615856
  C      -5.810510     -6.160948      2.174410
  C      -6.761506     -5.715661      3.273971
  N      -6.290277     -4.451028      3.848113
  Mo     -4.356223     -4.072194      3.817249
  N      -3.324884     -5.289642      5.046460
  C      -2.863520     -6.534258      4.433053
  C      -3.944927     -7.076188      3.504564
  H      -2.644391     -7.298782      5.198117
  H      -1.920955     -6.388098      3.870320
  H      -4.805113     -7.398045      4.108357
  H      -3.594237     -7.937780      2.906318
  H      -7.764898     -5.613409      2.829306
  H      -6.844169     -6.498312      4.054522
  H      -5.959695     -5.521599      1.294794
  H      -5.995535     -7.207771      1.872102
  H      -2.746681     -4.158644      0.295653
  H      -4.513562     -4.268172      0.298882
  H      -2.460182     -5.909913      1.862472
  H      -3.657807     -6.520836      0.684554
  C      -4.340592     -1.007295      1.690250
  C      -3.220354     -2.050115      1.649925
  C      -1.978345     -1.591699      2.455001
  C      -0.825396     -2.536744      2.271740
  C      -0.652524     -3.627908      3.134230
  C       0.381481     -4.543564      2.939050
  C       1.262089     -4.385996      1.862899
  S       2.577171     -5.558069      1.614489
  C       3.977161     -4.751688      2.354221
  C       5.191485     -5.457385      2.329157
  C       6.332849     -4.902541      2.903856
  C       6.284582     -3.639632      3.503159
  C       5.077385     -2.940047      3.522127
  C       3.924566     -3.487588      2.955280
  C       1.095203     -3.307016      0.983493
  C       0.064744     -2.392172      1.195790
  C      -8.397761     -4.380024      5.206509
  C      -7.308880     -3.593986      4.472856
  C      -7.898826     -2.554103      3.469576
  C      -8.461270     -3.148561      2.212871
  C      -7.630452     -3.333505      1.094304
  C      -8.096505     -3.963953     -0.055225
  C      -9.413729     -4.440520     -0.106782
  S     -10.014477     -5.267114     -1.562500
  C      -9.169920     -6.830361     -1.490471
  C      -9.134911     -7.592184     -2.669851
  C      -8.522244     -8.844626     -2.674336
  C      -7.928545     -9.348675     -1.513302
  C      -7.962391     -8.587087     -0.342739
  C      -8.582688     -7.337116     -0.322942
  C     -10.265171     -4.234933      0.985578
  C      -9.791475     -3.585148      2.127070
  C      -4.555135     -4.927896      7.180832
  C      -3.203633     -5.210922      6.510449
  C      -2.138514     -4.200353      6.974188
  C      -0.697018     -4.547419      6.676836
  C      -0.215942     -5.866995      6.689519
  C       1.128247     -6.154204      6.463963
  C       2.045796     -5.115351      6.253448
  S       3.754938     -5.440453      5.895570
  C       4.276553     -6.481740      7.234965
  C       3.683103     -6.481491      8.505536
  C       4.200821     -7.294549      9.514308
  C       5.317820     -8.100896      9.278763
  C       5.914852     -8.091689      8.015123
  C       5.395978     -7.295582      6.994529
  C       1.585127     -3.793664      6.241781
  C       0.229906     -3.523995      6.435711
  H      -4.765170     -0.907423      2.698040
  H      -3.968870     -0.020168      1.375829
  H      -5.156362     -1.295064      1.012291
  H      -2.891092     -2.117688      0.596044
  H      -2.261288     -1.535999      3.517336
  H      -1.697495     -0.581817      2.116143
  H      -1.326500     -3.758942      3.981869
  H       0.524757     -5.370207      3.636457
  H       5.235221     -6.445609      1.866175
  H       7.269231     -5.463475      2.882287
  H       7.179564     -3.208974      3.954041
  H       5.022111     -1.956496      3.992929
  H       2.984948     -2.936227      2.986552
  H       1.782852     -3.185125      0.145434
  H      -0.053889     -1.548233      0.511050
  H      -9.044909     -3.686071      5.761875
  H      -7.949166     -5.079100      5.926875
  H      -9.035590     -4.954966      4.520867
  H      -6.773447     -2.987901      5.218880
  H      -7.081373     -1.865701      3.208653
  H      -8.669705     -1.971069      3.998912
  H      -6.596595     -2.986498      1.141817
  H      -7.439488     -4.104758     -0.915276
  H      -9.582430     -7.196336     -3.583874
  H      -8.500858     -9.426004     -3.597950
  H      -7.443003    -10.325425     -1.522299
  H      -7.507293     -8.970296      0.573152
  H      -8.610694     -6.754376      0.597703
  H     -11.293650     -4.596234      0.940407
  H     -10.463596     -3.430610      2.974080
  H      -5.287533     -5.692861      6.887603
  H      -4.960787     -3.951225      6.880671
  H      -4.458731     -4.936037      8.277042
  H      -2.894300     -6.210491      6.866349
  H      -2.241274     -4.071140      8.067328
  H      -2.369202     -3.222858      6.522665
  H      -0.900882     -6.696255      6.872435
  H       1.474001     -7.189059      6.459184
  H       2.819227     -5.846349      8.702858
  H       3.728326     -7.288818     10.498615
  H       5.718643     -8.732411     10.072862
  H       6.785093     -8.719667      7.814872
  H       5.853256     -7.303210      6.002890
  H       2.291772     -2.979911      6.071502
  H      -0.118432     -2.488786      6.405363
  N      -4.211839     -2.330567      4.902970
  H      -4.389770     -1.397103      4.531796
  H      -4.267515     -2.268177      5.920428
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474275296817
  N      -3.645686     -3.377516      2.029755
  C      -3.595591     -4.340813      0.929468
  C      -3.453957     -5.755765      1.463559
  N      -4.381655     -5.966013      2.599528
  C      -5.783944     -6.150019      2.156532
  C      -6.738012     -5.706287      3.253908
  N      -6.272554     -4.438122      3.826807
  Mo     -4.339562     -4.053389      3.796436
  N      -3.304490     -5.263209      5.030454
  C      -2.838170     -6.507109      4.419587
  C      -3.916711     -7.055454      3.491815
  H      -2.616792     -7.269369      5.186251
  H      -1.895527     -6.358306      3.857597
  H      -4.776282     -7.378605      4.095596
  H      -3.562247     -7.917541      2.896607
  H      -7.741578     -5.610045      2.807859
  H      -6.817368     -6.487787      4.035769
  H      -5.933645     -5.512476      1.275887
  H      -5.964861     -7.197657      1.855451
  H      -2.725869     -4.142326      0.277480
  H      -4.492119     -4.261804      0.276907
  H      -2.433803     -5.887551      1.849792
  H      -3.626388     -6.507913      0.671612
  C      -4.348903     -0.998716      1.650391
  C      -3.219101     -2.031251      1.621085
  C      -1.985280     -1.558644      2.429694
  C      -0.826966     -2.499262      2.259811
  C      -0.653291     -3.581062      3.133601
  C       0.385813     -4.493634      2.952668
  C       1.270813     -4.342461      1.879317
  S       2.592511     -5.510247      1.647125
  C       3.979943     -4.700224      2.406159
  C       5.195831     -5.403645      2.399873
  C       6.328401     -4.844790      2.988024
  C       6.269583     -3.580365      3.582867
  C       5.060925     -2.883110      3.583338
  C       3.916785     -3.434481      3.002737
  C       1.102550     -3.273594      0.987738
  C       0.066372     -2.361865      1.185681
  C      -8.376969     -4.366947      5.191565
  C      -7.292544     -3.581303      4.450641
  C      -7.890483     -2.548585      3.444574
  C      -8.453438     -3.151524      2.192437
  C      -7.623713     -3.343328      1.074508
  C      -8.089826     -3.985126     -0.068844
  C      -9.406140     -4.465084     -0.114447
  S     -10.003216     -5.309835     -1.561228
  C      -9.181452     -6.883418     -1.451114
  C      -9.180448     -7.685032     -2.604396
  C      -8.587132     -8.946340     -2.577767
  C      -7.979754     -9.420794     -1.411465
  C      -7.979799     -8.619986     -0.267001
  C      -8.579975     -7.360011     -0.277960
  C     -10.256674     -4.252223      0.977020
  C      -9.782456     -3.593001      2.112744
  C      -4.561458     -4.912116      7.149898
  C      -3.200766     -5.190297      6.496154
  C      -2.142815     -4.181263      6.980362
  C      -0.697828     -4.525512      6.697013
  C      -0.217160     -5.845253      6.707714
  C       1.128428     -6.132500      6.491450
  C       2.048573     -5.093371      6.293546
  S       3.758020     -5.412804      5.934905
  C       4.261913     -6.530280      7.217934
  C       3.677625     -6.576929      8.491900
  C       4.183608     -7.448720      9.456522
  C       5.280773     -8.267339      9.173832
  C       5.869331     -8.211076      7.907483
  C       5.360814     -7.356396      6.929825
  C       1.588741     -3.771158      6.286361
  C       0.232062     -3.501380      6.470562
  H      -4.777945     -0.895934      2.656040
  H      -3.985130     -0.010360      1.330419
  H      -5.159579     -1.299082      0.971263
  H      -2.884827     -2.102131      0.569044
  H      -2.276042     -1.498435      3.489739
  H      -1.708121     -0.549271      2.086268
  H      -1.331958     -3.707782      3.977821
  H       0.529119     -5.312930      3.658636
  H       5.247490     -6.393479      1.941604
  H       7.266125     -5.404113      2.981437
  H       7.157538     -3.146920      4.045140
  H       4.997428     -1.898617      4.050774
  H       2.975821     -2.884936      3.020065
  H       1.795869     -3.154525      0.153160
  H      -0.052473     -1.524887      0.492488
  H      -9.024522     -3.671938      5.745248
  H      -7.924160     -5.060936      5.914298
  H      -9.015106     -4.947414      4.510841
  H      -6.756079     -2.970055      5.191714
  H      -7.076637     -1.858049      3.178234
  H      -8.662842     -1.966570      3.972876
  H      -6.590542     -2.993714      1.117717
  H      -7.433517     -4.131969     -0.928393
  H      -9.639931     -7.313614     -3.522720
  H      -8.592151     -9.558605     -3.481395
  H      -7.509924    -10.405081     -1.396344
  H      -7.513818     -8.979756      0.652841
  H      -8.581080     -6.746269      0.623167
  H     -11.284500     -4.615849      0.935969
  H     -10.453357     -3.433863      2.959859
  H      -5.288273     -5.677966      6.844700
  H      -4.965266     -3.935333      6.847055
  H      -4.479210     -4.923385      8.247283
  H      -2.894380     -6.191081      6.851624
  H      -2.258877     -4.060828      8.073280
  H      -2.368530     -3.200090      6.534136
  H      -0.904457     -6.675142      6.879278
  H       1.472563     -7.167781      6.482412
  H       2.830147     -5.932139      8.726095
  H       3.718486     -7.479347     10.443892
  H       5.672807     -8.944637      9.933869
  H       6.723870     -8.847900      7.670856
  H       5.809811     -7.326892      5.934760
  H       2.297151     -2.956920      6.125278
  H      -0.115114     -2.465669      6.442655
  N      -4.199806     -2.308336      4.877754
  H      -4.394909     -1.378636      4.506141
  H      -4.244992     -2.244539      5.895615
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474301633732
  N      -3.645319     -3.375770      2.043003
  C      -3.589638     -4.339614      0.943370
  C      -3.447762     -5.754138      1.478788
  N      -4.379066     -5.965266      2.611608
  C      -5.779492     -6.151995      2.163738
  C      -6.737974     -5.708357      3.257218
  N      -6.276748     -4.438352      3.829498
  Mo     -4.344057     -4.051756      3.807489
  N      -3.311762     -5.258872      5.046287
  C      -2.840446     -6.501822      4.437274
  C      -3.914945     -7.053178      3.506457
  H      -2.619059     -7.263286      5.204753
  H      -1.896770     -6.350499      3.877866
  H      -4.775855     -7.377587      4.107692
  H      -3.556767     -7.915078      2.913120
  H      -7.740433     -5.614877      2.808153
  H      -6.818160     -6.488633      4.040256
  H      -5.926924     -5.515625      1.281828
  H      -5.957798     -7.200179      1.863032
  H      -2.717640     -4.140208      0.294731
  H      -4.483694     -4.262428      0.287206
  H      -2.428806     -5.883851      1.868846
  H      -3.615984     -6.507145      0.686750
  C      -4.351249     -0.997975      1.665259
  C      -3.220111     -2.028911      1.634845
  C      -1.985711     -1.554829      2.442074
  C      -0.826579     -2.494232      2.269952
  C      -0.642590     -3.569168      3.150208
  C       0.394804     -4.482963      2.964608
  C       1.267708     -4.339857      1.880229
  S       2.584710     -5.511246      1.639096
  C       3.977082     -4.709497      2.397677
  C       5.186793     -5.423405      2.398354
  C       6.322017     -4.872173      2.988583
  C       6.271922     -3.605142      3.578714
  C       5.069422     -2.897306      3.571967
  C       3.922759     -3.440789      2.988843
  C       1.090355     -3.276636      0.983754
  C       0.056235     -2.363618      1.186366
  C      -8.390107     -4.367277      5.180201
  C      -7.300452     -3.581659      4.446887
  C      -7.890924     -2.548570      3.436912
  C      -8.442575     -3.151360      2.179766
  C      -7.602846     -3.341142      1.069061
  C      -8.058018     -3.983174     -0.078604
  C      -9.373405     -4.464347     -0.136126
  S      -9.955411     -5.310034     -1.588632
  C      -9.151873     -6.891517     -1.456866
  C      -9.136547     -7.697147     -2.607293
  C      -8.554957     -8.963468     -2.565428
  C      -7.973795     -9.439388     -1.386406
  C      -7.987832     -8.634549     -0.244893
  C      -8.576135     -7.369168     -0.271340
  C     -10.233798     -4.253199      0.947934
  C      -9.770320     -3.594431      2.088285
  C      -4.573674     -4.906239      7.163095
  C      -3.211345     -5.182444      6.511923
  C      -2.157712     -4.168139      6.994309
  C      -0.711187     -4.504701      6.709995
  C      -0.221380     -5.821046      6.725601
  C       1.125888     -6.100122      6.509360
  C       2.038898     -5.055514      6.306596
  S       3.750203     -5.360681      5.946280
  C       4.252811     -6.514052      7.197435
  C       3.672297     -6.591179      8.471671
  C       4.177434     -7.489827      9.411689
  C       5.270669     -8.304964      9.104451
  C       5.855878     -8.218076      7.838375
  C       5.347560     -7.336582      6.884594
  C       1.569792     -3.736498      6.294507
  C       0.211479     -3.475413      6.478092
  H      -4.779501     -0.895460      2.671216
  H      -3.989110     -0.009266      1.344802
  H      -5.162019     -1.299597      0.986883
  H      -2.886687     -2.099111      0.582508
  H      -2.274910     -1.494478      3.502496
  H      -1.710238     -0.545365      2.097512
  H      -1.311842     -3.689746      4.002933
  H       0.545825     -5.297228      3.674739
  H       5.231451     -6.415416      1.943922
  H       7.254839     -5.439538      2.987478
  H       7.161867     -3.177654      4.042549
  H       5.012839     -1.910363      4.035198
  H       2.986565     -2.882854      2.999999
  H       1.773587     -3.164220      0.139847
  H      -0.070647     -1.532121      0.488020
  H      -9.041411     -3.672249      5.729453
  H      -7.942432     -5.061415      5.905958
  H      -9.023470     -4.947603      4.494919
  H      -6.768882     -2.970788      5.191795
  H      -7.075384     -1.857366      3.177618
  H      -8.667913     -1.967311      3.959215
  H      -6.570592     -2.989983      1.121496
  H      -7.394076     -4.128883     -0.932422
  H      -9.575813     -7.325136     -3.535250
  H      -8.548627     -9.578796     -3.466985
  H      -7.513283    -10.427840     -1.359317
  H      -7.542145     -8.995078      0.684660
  H      -8.587791     -6.752096      0.627384
  H     -11.261018     -4.617289      0.897191
  H     -10.448901     -3.436337      2.929458
  H      -5.297453     -5.675935      6.860434
  H      -4.980386     -3.932113      6.855580
  H      -4.492562     -4.912563      8.260635
  H      -2.902348     -6.181271      6.870607
  H      -2.273741     -4.046543      8.087051
  H      -2.388513     -3.188800      6.546805
  H      -0.902573     -6.654937      6.902086
  H       1.476736     -7.133158      6.504861
  H       2.828019     -5.949344      8.724978
  H       3.715111     -7.544371     10.399320
  H       5.662235     -9.003240      9.845513
  H       6.707243     -8.851847      7.582862
  H       5.793121     -7.283229      5.889039
  H       2.272431     -2.917724      6.130867
  H      -0.142706     -2.442209      6.446478
  N      -4.210019     -2.306094      4.888672
  H      -4.406762     -1.377121      4.515714
  H      -4.258008     -2.241813      5.906284
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474313959171
  N      -3.644672     -3.359525      2.063188
  C      -3.573787     -4.319192      0.960885
  C      -3.429000     -5.735035      1.492772
  N      -4.366873     -5.956308      2.618256
  C      -5.763161     -6.149201      2.160032
  C      -6.730281     -5.715478      3.249894
  N      -6.280003     -4.444599      3.827775
  Mo     -4.349388     -4.046778      3.820997
  N      -3.318183     -5.252105      5.062259
  C      -2.836350     -6.490279      4.451781
  C      -3.902428     -7.044823      3.512530
  H      -2.615049     -7.252937      5.218237
  H      -1.890202     -6.331461      3.898660
  H      -4.765232     -7.375741      4.107701
  H      -3.536333     -7.902924      2.918417
  H      -7.731454     -5.626508      2.797560
  H      -6.809216     -6.498741      4.030398
  H      -5.909002     -5.509331      1.280131
  H      -5.934065     -7.197077      1.853104
  H      -2.695696     -4.113755      0.322111
  H      -4.461183     -4.243668      0.295327
  H      -2.412169     -5.860375      1.889578
  H      -3.587139     -6.486382      0.696994
  C      -4.344328     -0.976783      1.703019
  C      -3.216143     -2.010639      1.665212
  C      -1.979560     -1.546371      2.475475
  C      -0.827097     -2.493649      2.300800
  C      -0.644509     -3.566038      3.184768
  C       0.381555     -4.491261      2.992541
  C       1.243763     -4.362464      1.898014
  S       2.542417     -5.551746      1.644550
  C       3.955546     -4.765847      2.380695
  C       5.148266     -5.507640      2.394262
  C       6.297280     -4.970133      2.970250
  C       6.277889     -3.689521      3.532779
  C       5.092356     -2.953805      3.512159
  C       3.932246     -3.483062      2.942900
  C       1.069373     -3.300317      0.999686
  C       0.047126     -2.375502      1.208896
  C      -8.403594     -4.396857      5.162101
  C      -7.313869     -3.598909      4.442483
  C      -7.902898     -2.563898      3.433770
  C      -8.444097     -3.164398      2.170577
  C      -7.597730     -3.338950      1.062417
  C      -8.042627     -3.975018     -0.092722
  C      -9.354114     -4.464548     -0.160688
  S      -9.922479     -5.301136     -1.624154
  C      -9.135293     -6.890439     -1.483623
  C      -9.106299     -7.691524     -2.636900
  C      -8.533635     -8.961789     -2.590294
  C      -7.975017     -9.446385     -1.403742
  C      -8.002086     -8.645767     -0.259526
  C      -8.581182     -7.376197     -0.291133
  C     -10.221126     -4.268993      0.921137
  C      -9.768221     -3.616110      2.069097
  C      -4.588368     -4.909150      7.176854
  C      -3.223430     -5.176817      6.528132
  C      -2.177977     -4.156291      7.014267
  C      -0.728370     -4.478398      6.729992
  C      -0.224345     -5.789460      6.743059
  C       1.126560     -6.053809      6.530351
  C       2.029275     -4.998776      6.334383
  S       3.745451     -5.276748      5.977432
  C       4.258588     -6.457198      7.198269
  C       3.711117     -6.541273      8.486749
  C       4.224559     -7.461368      9.400906
  C       5.295115     -8.290690      9.053892
  C       5.848718     -8.196301      7.774390
  C       5.330641     -7.293436      6.846035
  C       1.545497     -3.684742      6.323843
  C       0.184039     -3.439002      6.503059
  H      -4.775575     -0.883045      2.708431
  H      -3.978275      0.014324      1.394551
  H      -5.153356     -1.268527      1.018877
  H      -2.882326     -2.073691      0.612429
  H      -2.268552     -1.486498      3.535893
  H      -1.697477     -0.538004      2.133000
  H      -1.306000     -3.676321      4.045141
  H       0.531463     -5.304213      3.704636
  H       5.168682     -6.510177      1.961102
  H       7.216524     -5.559069      2.979792
  H       7.178418     -3.272836      3.985660
  H       5.059762     -1.955515      3.953315
  H       3.009313     -2.903166      2.942778
  H       1.742132     -3.200917      0.146141
  H      -0.079301     -1.546596      0.507283
  H      -9.065146     -3.710043      5.709185
  H      -7.957048     -5.091263      5.888081
  H      -9.026278     -4.978371      4.468314
  H      -6.792990     -2.989232      5.195854
  H      -7.089390     -1.867687      3.181401
  H      -8.685132     -1.988104      3.954155
  H      -6.568691     -2.979514      1.122360
  H      -7.374028     -4.109051     -0.944855
  H      -9.527821     -7.313241     -3.570559
  H      -8.516731     -9.573779     -3.494076
  H      -7.521739    -10.438102     -1.373300
  H      -7.573326     -9.012168      0.675778
  H      -8.601618     -6.761732      0.608753
  H     -11.245955     -4.638435      0.861532
  H     -10.452438     -3.468337      2.907491
  H      -5.307033     -5.683705      6.875204
  H      -5.000854     -3.938012      6.868332
  H      -4.507960     -4.914122      8.274330
  H      -2.909312     -6.174112      6.886615
  H      -2.295945     -4.039042      8.107202
  H      -2.416160     -3.177475      6.569817
  H      -0.896680     -6.631227      6.916445
  H       1.487757     -7.083228      6.524332
  H       2.885208     -5.888465      8.770802
  H       3.787520     -7.521571     10.399667
  H       5.693644     -9.005573      9.775149
  H       6.682167     -8.840716      7.488430
  H       5.750287     -7.233914      5.839667
  H       2.239491     -2.857142      6.167044
  H      -0.180767     -2.409322      6.474267
  N      -4.229287     -2.304749      4.908667
  H      -4.424370     -1.374573      4.537582
  H      -4.281737     -2.243426      5.926286
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474341572881
  N      -3.638408     -3.363403      2.058403
  C      -3.568318     -4.326687      0.959255
  C      -3.423905     -5.740592      1.496100
  N      -4.363041     -5.956975      2.621474
  C      -5.759205     -6.150050      2.162414
  C      -6.727652     -5.710638      3.248842
  N      -6.276647     -4.438700      3.822954
  Mo     -4.345322     -4.043383      3.818004
  N      -3.318003     -5.245752      5.065547
  C      -2.834953     -6.484973      4.458234
  C      -3.900124     -7.042598      3.520009
  H      -2.613338     -7.245658      5.226534
  H      -1.888816     -6.326527      3.905272
  H      -4.763869     -7.371044      4.115141
  H      -3.533561     -7.902898      2.929389
  H      -7.727888     -5.622906      2.794025
  H      -6.808394     -6.490813      4.032207
  H      -5.902645     -5.514007      1.279385
  H      -5.931475     -7.199019      1.860007
  H      -2.690901     -4.123731      0.318929
  H      -4.456460     -4.253506      0.294481
  H      -2.407433     -5.864178      1.894431
  H      -3.581437     -6.494945      0.703106
  C      -4.341259     -0.983472      1.685929
  C      -3.211215     -2.015503      1.655374
  C      -1.977189     -1.545979      2.466419
  C      -0.822247     -2.491072      2.295331
  C      -0.632846     -3.555604      3.187183
  C       0.396957     -4.477895      2.999820
  C       1.255531     -4.354724      1.901617
  S       2.557813     -5.541393      1.653249
  C       3.965039     -4.756465      2.401604
  C       5.153078     -5.504759      2.440043
  C       6.297317     -4.967479      3.025779
  C       6.277685     -3.680808      3.573773
  C       5.097000     -2.938408      3.528206
  C       3.941658     -3.467283      2.948872
  C       1.073589     -3.300984      0.994942
  C       0.048106     -2.378722      1.199689
  C      -8.397970     -4.388170      5.160232
  C      -7.309342     -3.591905      4.436943
  C      -7.900000     -2.558400      3.427690
  C      -8.441647     -3.161180      2.165686
  C      -7.595820     -3.338232      1.057557
  C      -8.040667     -3.978813     -0.095297
  C      -9.351566     -4.469870     -0.161048
  S      -9.919144     -5.313688     -1.620825
  C      -9.132325     -6.902738     -1.475162
  C      -9.132170     -7.719387     -2.617852
  C      -8.561682     -8.990457     -2.567534
  C      -7.977196     -9.460715     -1.387758
  C      -7.976363     -8.644924     -0.254059
  C      -8.552827     -7.374241     -0.289294
  C     -10.218635     -4.270684      0.920243
  C      -9.765579     -3.614110      2.066115
  C      -4.601335     -4.905576      7.172727
  C      -3.232046     -5.171266      6.531969
  C      -2.191337     -4.149363      7.025656
  C      -0.739606     -4.465446      6.745875
  C      -0.229180     -5.774035      6.759833
  C       1.123223     -6.032311      6.548840
  C       2.021347     -4.973066      6.353542
  S       3.738467     -5.237861      5.993061
  C       4.250945     -6.455189      7.177328
  C       3.700524     -6.578162      8.461517
  C       4.213069     -7.524065      9.349305
  C       5.286259     -8.340618      8.980433
  C       5.842761     -8.207567      7.705736
  C       5.324879     -7.278843      6.802858
  C       1.531240     -3.661367      6.344169
  C       0.168565     -3.421972      6.521470
  H      -4.772245     -0.882812      2.690846
  H      -3.976944      0.005786      1.369575
  H      -5.149840     -1.281987      1.004191
  H      -2.875390     -2.082573      0.603486
  H      -2.268064     -1.484400      3.526215
  H      -1.697256     -0.537672      2.121843
  H      -1.292645     -3.662819      4.049225
  H       0.552159     -5.284244      3.718048
  H       5.173356     -6.512327      2.018955
  H       7.212812     -5.561621      3.055053
  H       7.174207     -3.264556      4.034901
  H       5.064386     -1.935021      3.957439
  H       3.022564     -2.881888      2.928552
  H       1.744257     -3.204835      0.139895
  H      -0.083533     -1.555764      0.492076
  H      -9.058034     -3.700119      5.707736
  H      -7.950067     -5.081691      5.886409
  H      -9.022422     -4.970640      4.468600
  H      -6.786917     -2.981054      5.188223
  H      -7.087581     -1.861224      3.174451
  H      -8.682866     -1.983550      3.948170
  H      -6.567098     -2.977945      1.115932
  H      -7.372109     -4.114880     -0.947094
  H      -9.574671     -7.352780     -3.546427
  H      -8.567129     -9.614476     -3.463155
  H      -7.525944    -10.453248     -1.354330
  H      -7.527568     -9.000297      0.676039
  H      -8.551893     -6.748509      0.602796
  H     -11.243253     -4.640900      0.862175
  H     -10.449412     -3.464731      2.904555
  H      -5.317169     -5.680764      6.865609
  H      -5.012751     -3.934560      6.862102
  H      -4.527928     -4.911280      8.270764
  H      -2.918860     -6.168500      6.891384
  H      -2.314245     -4.035483      8.118403
  H      -2.430567     -3.169952      6.583020
  H      -0.897775     -6.619116      6.931677
  H       1.488580     -7.060207      6.542759
  H       2.872493     -5.935636      8.762521
  H       3.773869     -7.614625     10.344777
  H       5.684352     -9.075780      9.681276
  H       6.678129     -8.841747      7.403061
  H       5.746063     -7.189021      5.799446
  H       2.221275     -2.830140      6.189044
  H      -0.200766     -2.393986      6.492571
  N      -4.224676     -2.298519      4.901574
  H      -4.426495     -1.370435      4.528579
  H      -4.275268     -2.234783      5.919112
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474349635145
  N      -3.634951     -3.363383      2.049710
  C      -3.564765     -4.328703      0.952229
  C      -3.420098     -5.741596      1.491100
  N      -4.358967     -5.955953      2.617045
  C      -5.755460     -6.148012      2.159304
  C      -6.723184     -5.706485      3.245448
  N      -6.270354     -4.434279      3.818612
  Mo     -4.338619     -4.041227      3.811718
  N      -3.312674     -5.244413      5.060070
  C      -2.830451     -6.484046      4.453088
  C      -3.896387     -7.041370      3.515792
  H      -2.608860     -7.244501      5.221620
  H      -1.884496     -6.326312      3.899492
  H      -4.759928     -7.368650      4.111777
  H      -3.530982     -7.902319      2.925433
  H      -7.723024     -5.618218      2.789599
  H      -6.805046     -6.486034      4.029306
  H      -5.898614     -5.512745      1.275770
  H      -5.928873     -7.197035      1.858303
  H      -2.687910     -4.126465      0.310982
  H      -4.453342     -4.257149      0.287898
  H      -2.403625     -5.864647      1.889540
  H      -3.577978     -6.497113      0.699290
  C      -4.344679     -0.986746      1.671596
  C      -3.211793     -2.015657      1.642092
  C      -1.978355     -1.540512      2.450144
  C      -0.821183     -2.483371      2.282597
  C      -0.630043     -3.544020      3.178309
  C       0.404010     -4.462556      2.997498
  C       1.265466     -4.339515      1.901590
  S       2.574036     -5.521390      1.664541
  C       3.972210     -4.729575      2.422880
  C       5.161860     -5.474353      2.475655
  C       6.300017     -4.930069      3.066867
  C       6.272292     -3.640357      3.607271
  C       5.089723     -2.901836      3.548245
  C       3.940778     -3.437326      2.962514
  C       1.081005     -3.290587      0.989715
  C       0.050805     -2.372052      1.188119
  C      -8.391025     -4.369712      5.158478
  C      -7.300221     -3.581059      4.429994
  C      -7.888800     -2.549840      3.416958
  C      -8.432593     -3.155366      2.157541
  C      -7.587329     -3.343647      1.050956
  C      -8.035368     -3.989281     -0.097798
  C      -9.348870     -4.474463     -0.160518
  S      -9.921543     -5.324540     -1.614506
  C      -9.146488     -6.918115     -1.458848
  C      -9.146084     -7.737872     -2.599476
  C      -8.584106     -9.012374     -2.543277
  C      -8.008380     -9.483327     -1.359440
  C      -8.008104     -8.664710     -0.227829
  C      -8.576190     -7.390301     -0.268791
  C     -10.214821     -4.264566      0.919480
  C      -9.758536     -3.603013      2.060929
  C      -4.602268     -4.907514      7.163231
  C      -3.230878     -5.173572      6.527074
  C      -2.190995     -4.154789      7.028697
  C      -0.739293     -4.471447      6.750726
  C      -0.231375     -5.780948      6.756933
  C       1.120930     -6.040668      6.546977
  C       2.021396     -4.982153      6.360166
  S       3.738468     -5.245068      5.999311
  C       4.249528     -6.475023      7.170915
  C       3.694431     -6.613418      8.451543
  C       4.205555     -7.568081      9.330570
  C       5.281687     -8.378418      8.956216
  C       5.842200     -8.230569      7.684917
  C       5.325861     -7.292699      6.790526
  C       1.533964     -3.669163      6.358978
  C       0.171562     -3.428093      6.535615
  H      -4.775497     -0.885064      2.676397
  H      -3.983477      0.002824      1.352730
  H      -5.152985     -1.289273      0.990977
  H      -2.877844     -2.084622      0.589800
  H      -2.268841     -1.476137      3.509871
  H      -1.701041     -0.532652      2.102082
  H      -1.292009     -3.651051      4.038390
  H       0.560561     -5.265377      3.719395
  H       5.188273     -6.484490      2.061235
  H       7.216920     -5.521458      3.107086
  H       7.163844     -3.218827      4.073335
  H       5.050841     -1.896141      3.971402
  H       3.019973     -2.854895      2.931816
  H       1.755885     -3.193421      0.137511
  H      -0.081646     -1.551671      0.477698
  H      -9.048171     -3.676406      5.702847
  H      -7.944841     -5.060740      5.888023
  H      -9.018232     -4.953854      4.470804
  H      -6.774732     -2.968316      5.177732
  H      -7.074460     -1.855849      3.161366
  H      -8.670296     -1.971345      3.935531
  H      -6.556425     -2.989368      1.107666
  H      -7.367119     -4.134377     -0.948336
  H      -9.581775     -7.370918     -3.531160
  H      -8.589325     -9.638637     -3.437322
  H      -7.563618    -10.478606     -1.321225
  H      -7.566291     -9.020715      0.705318
  H      -8.576259     -6.762675      0.622601
  H     -11.240963     -4.631005      0.864099
  H     -10.441307     -3.445807      2.898823
  H      -5.318725     -5.679766      6.850074
  H      -5.009691     -3.934170      6.854209
  H      -4.533639     -4.917145      8.261543
  H      -2.920106     -6.172334      6.884655
  H      -2.316843     -4.046995      8.121759
  H      -2.428032     -3.172712      6.590826
  H      -0.902335     -6.625834      6.920866
  H       1.483787     -7.069382      6.534273
  H       2.863888     -5.976006      8.756584
  H       3.763060     -7.670638     10.323418
  H       5.678920     -9.120445      9.650310
  H       6.679687     -8.859980      7.378132
  H       5.750037     -7.190860      5.789357
  H       2.225905     -2.838246      6.210837
  H      -0.195375     -2.399013      6.513048
  N      -4.214837     -2.296227      4.894902
  H      -4.414353     -1.367924      4.521459
  H      -4.269176     -2.232129      5.912232
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474358417949
  N      -3.634420     -3.365264      2.055717
  C      -3.560867     -4.330607      0.958572
  C      -3.416020     -5.743259      1.498178
  N      -4.357502     -5.958472      2.621810
  C      -5.752749     -6.150938      2.160359
  C      -6.723219     -5.710326      3.244454
  N      -6.272035     -4.438840      3.819688
  Mo     -4.340648     -4.043697      3.816563
  N      -3.316820     -5.246182      5.067310
  C      -2.833135     -6.485850      4.461386
  C      -3.896881     -7.043752      3.521784
  H      -2.612627     -7.246067      5.230477
  H      -1.886185     -6.327731      3.909648
  H      -4.761766     -7.371033      4.115874
  H      -3.530056     -7.904724      2.932329
  H      -7.721990     -5.621828      2.786410
  H      -6.806797     -6.490587      4.027489
  H      -5.894056     -5.515335      1.276702
  H      -5.925255     -7.199986      1.858586
  H      -2.682630     -4.127876      0.319330
  H      -4.447954     -4.259870      0.292120
  H      -2.400404     -5.864921      1.899232
  H      -3.571045     -6.499200      0.706192
  C      -4.339701     -0.986794      1.679616
  C      -3.208656     -2.017750      1.650171
  C      -1.975113     -1.546243      2.460308
  C      -0.819825     -2.491344      2.291934
  C      -0.628980     -3.551529      3.188334
  C       0.402083     -4.473086      3.005461
  C       1.260515     -4.353771      1.906666
  S       2.563541     -5.541105      1.665520
  C       3.969505     -4.752300      2.412583
  C       5.155398     -5.503061      2.464597
  C       6.299233     -4.960897      3.046746
  C       6.280779     -3.667655      3.579078
  C       5.101809     -2.923298      3.520957
  C       3.947426     -3.456423      2.943885
  C       1.076441     -3.305092      0.994481
  C       0.049604     -2.383309      1.195115
  C      -8.393088     -4.383505      5.158799
  C      -7.303692     -3.589961      4.433600
  C      -7.893498     -2.556278      3.423929
  C      -8.435803     -3.158675      2.162244
  C      -7.589922     -3.340652      1.055082
  C      -8.036333     -3.982169     -0.096620
  C      -9.348869     -4.469264     -0.162057
  S      -9.920155     -5.312753     -1.620443
  C      -9.142312     -6.905642     -1.473515
  C      -9.152248     -7.724206     -2.614967
  C      -8.589155     -8.998504     -2.565283
  C      -8.002050     -9.470313     -1.387331
  C      -7.991732     -8.652876     -0.254909
  C      -8.560927     -7.378780     -0.289346
  C     -10.215638     -4.265601      0.918613
  C      -9.760950     -3.608288      2.063218
  C      -4.607733     -4.909358      7.169661
  C      -3.235744     -5.173867      6.534200
  C      -2.198620     -4.151955      7.034708
  C      -0.746036     -4.463552      6.756174
  C      -0.232419     -5.770794      6.764041
  C       1.121223     -6.024951      6.555335
  C       2.017184     -4.962753      6.367882
  S       3.736012     -5.216313      6.009415
  C       4.250929     -6.449044      7.176396
  C       3.699799     -6.589322      8.458599
  C       4.213145     -7.545563      9.334493
  C       5.287838     -8.355659      8.955374
  C       5.844445     -8.205969      7.682626
  C       5.325682     -7.266465      6.791278
  C       1.523798     -3.651901      6.364081
  C       0.160332     -3.416602      6.539473
  H      -4.771462     -0.885546      2.684065
  H      -3.976316      0.002574      1.362451
  H      -5.147687     -1.286922      0.997668
  H      -2.873518     -2.085828      0.598167
  H      -2.266036     -1.482820      3.519969
  H      -1.695544     -0.538410      2.113929
  H      -1.289110     -3.656335      4.050168
  H       0.558085     -5.275913      3.727470
  H       5.174384     -6.516173      2.056981
  H       7.213176     -5.556886      3.086422
  H       7.176668     -3.247887      4.038324
  H       5.070168     -1.914721      3.937874
  H       3.029553     -2.869374      2.913471
  H       1.748122     -3.211490      0.139614
  H      -0.083083     -1.563664      0.483874
  H      -9.051974     -3.693594      5.705350
  H      -7.945727     -5.076135      5.886105
  H      -9.018756     -4.966571      4.468806
  H      -6.779978     -2.978864      5.183909
  H      -7.080345     -1.859955      3.170914
  H      -8.676121     -1.980919      3.944258
  H      -6.559814     -2.984314      1.113524
  H      -7.367572     -4.122002     -0.947646
  H      -9.596810     -7.356538     -3.542161
  H      -8.602465     -9.623914     -3.459852
  H      -7.556408    -10.465382     -1.354287
  H      -7.541116     -9.009580      0.673768
  H      -8.553371     -6.752205      0.602591
  H     -11.241187     -4.633368      0.861145
  H     -10.444399     -3.455678      2.901401
  H      -5.323137     -5.682832      6.857203
  H      -5.016252     -3.936795      6.859674
  H      -4.539323     -4.917864      8.267983
  H      -2.923014     -6.171603      6.892919
  H      -2.324386     -4.043871      8.127729
  H      -2.438854     -3.170930      6.596303
  H      -0.899626     -6.618399      6.929305
  H       1.488423     -7.052148      6.544554
  H       2.870428     -5.952153      8.767269
  H       3.773797     -7.649594     10.328572
  H       5.686946     -9.098978      9.647014
  H       6.680713     -8.835203      7.372216
  H       5.746623     -7.163160      5.788937
  H       2.212022     -2.817929      6.215792
  H      -0.211068     -2.389162      6.515386
  N      -4.220285     -2.298975      4.900240
  H      -4.418707     -1.370533      4.526703
  H      -4.276924     -2.234988      5.917502
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474360570292
  N      -3.633077     -3.363904      2.057575
  C      -3.557537     -4.329240      0.960546
  C      -3.412675     -5.741811      1.500399
  N      -4.355545     -5.957608      2.622796
  C      -5.750273     -6.150489      2.159885
  C      -6.721918     -5.710179      3.243122
  N      -6.271532     -4.438634      3.818565
  Mo     -4.340293     -4.042927      3.817825
  N      -3.318113     -5.245633      5.069872
  C      -2.833351     -6.485008      4.464136
  C      -3.895788     -7.042942      3.523102
  H      -2.613344     -7.245337      5.233234
  H      -1.885853     -6.326383      3.913488
  H      -4.761293     -7.370429      4.116157
  H      -3.528154     -7.903747      2.933932
  H      -7.720202     -5.621488      2.784070
  H      -6.806538     -6.490453      4.026023
  H      -5.890981     -5.514868      1.276165
  H      -5.922214     -7.199598      1.857938
  H      -2.678598     -4.126086      0.322433
  H      -4.443784     -4.258977      0.292915
  H      -2.397584     -5.862737      1.902975
  H      -3.566055     -6.497912      0.708241
  C      -4.337488     -0.984821      1.683269
  C      -3.206864     -2.016203      1.652994
  C      -1.973325     -1.545835      2.463801
  C      -0.818537     -2.491550      2.295324
  C      -0.627250     -3.550907      3.192584
  C       0.403105     -4.473200      3.009491
  C       1.260365     -4.355471      1.909535
  S       2.562299     -5.544020      1.668297
  C       3.969685     -4.755762      2.413374
  C       5.154722     -5.507821      2.465720
  C       6.299703     -4.965962      3.045937
  C       6.283232     -3.671772      3.575938
  C       5.105026     -2.926178      3.517611
  C       3.949538     -3.458981      2.942490
  C       1.075788     -3.307659      0.996509
  C       0.049711     -2.385077      1.197427
  C      -8.394191     -4.384962      5.154943
  C      -7.304362     -3.590513      4.431475
  C      -7.893430     -2.556968      3.421149
  C      -8.434636     -3.159651      2.159115
  C      -7.588368     -3.339662      1.051900
  C      -8.033774     -3.980781     -0.100413
  C      -9.345628     -4.469485     -0.166491
  S      -9.915556     -5.312597     -1.625563
  C      -9.141612     -6.906886     -1.475262
  C      -9.151940     -7.727250     -2.615484
  C      -8.591407     -9.002543     -2.563165
  C      -8.006491     -9.473641     -1.383787
  C      -7.995700     -8.654403     -0.252700
  C      -8.562300     -7.379221     -0.289822
  C     -10.212837     -4.267839      0.914254
  C      -9.759233     -3.610783      2.059446
  C      -4.611199     -4.910525      7.171237
  C      -3.238440     -5.173888      6.536887
  C      -2.202700     -4.151272      7.038738
  C      -0.749744     -4.460825      6.760077
  C      -0.234173     -5.767232      6.767351
  C       1.119934     -6.019307      6.558732
  C       2.014333     -4.955761      6.372063
  S       3.733642     -5.205235      6.013436
  C       4.249910     -6.443559      7.173922
  C       3.702369     -6.587332      8.457310
  C       4.216418     -7.547721      9.328205
  C       5.288424     -8.358494      8.942868
  C       5.841616     -8.205155      7.669102
  C       5.322026     -7.261448      6.782641
  C       1.518907     -3.645580      6.368465
  C       0.155093     -3.412407      6.543759
  H      -4.769471     -0.884562      2.687756
  H      -3.973621      0.004755      1.367276
  H      -5.145472     -1.283844      1.000816
  H      -2.871633     -2.083536      0.600980
  H      -2.264439     -1.482927      3.523448
  H      -1.692992     -0.537913      2.118265
  H      -1.286337     -3.654388      4.055385
  H       0.559395     -5.275373      3.732139
  H       5.172123     -6.521751      2.060125
  H       7.213011     -5.562939      3.085809
  H       7.180034     -3.252201      4.033612
  H       5.074940     -1.916907      3.932917
  H       3.032198     -2.871119      2.912087
  H       1.746156     -3.215712      0.140571
  H      -0.083447     -1.566243      0.485347
  H      -9.054450     -3.695565      5.700503
  H      -7.947366     -5.077243      5.882929
  H      -9.018353     -4.968541      4.463986
  H      -6.782207     -2.979291      5.182747
  H      -7.080295     -1.860426      3.168703
  H      -8.676604     -1.981784      3.940855
  H      -6.558761     -2.981924      1.110655
  H      -7.364646     -4.119220     -0.951394
  H      -9.594832     -7.360193     -3.543718
  H      -8.605069     -9.629388     -3.456714
  H      -7.562832    -10.469519     -1.348657
  H      -7.546714     -9.010414      0.677036
  H      -8.554335     -6.751195      0.601021
  H     -11.237842     -4.637037      0.856357
  H     -10.442980     -3.459728      2.897680
  H      -5.326180     -5.683814      6.857333
  H      -5.019438     -3.937700      6.861683
  H      -4.543945     -4.919896      8.269637
  H      -2.925069     -6.171477      6.895452
  H      -2.328979     -4.044710      8.131857
  H      -2.443892     -3.170022      6.601348
  H      -0.900241     -6.615870      6.931976
  H       1.488489     -7.046006      6.547466
  H       2.875275     -5.949595      8.770826
  H       3.779917     -7.654560     10.323236
  H       5.688232     -9.105062      9.630598
  H       6.675775     -8.834821      7.353923
  H       5.740197     -7.155144      5.779483
  H       2.205823     -2.810473      6.220602
  H      -0.217890     -2.385558      6.519811
  N      -4.221129     -2.298642      4.902200
  H      -4.418668     -1.370027      4.528589
  H      -4.280205     -2.235026      5.919360
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474361227693
  N      -3.634039     -3.365838      2.057178
  C      -3.559207     -4.331711      0.960623
  C      -3.413940     -5.743948      1.501215
  N      -4.356660     -5.959239      2.623840
  C      -5.751520     -6.151807      2.161271
  C      -6.722881     -5.710764      3.244504
  N      -6.271626     -4.439536      3.819771
  Mo     -4.340359     -4.044091      3.818256
  N      -3.318910     -5.247044      5.070797
  C      -2.834653     -6.486798      4.465288
  C      -3.897272     -7.044507      3.524378
  H      -2.614783     -7.247012      5.234524
  H      -1.887125     -6.328645      3.914514
  H      -4.762890     -7.371453      4.117564
  H      -3.530042     -7.905606      2.935403
  H      -7.720960     -5.621216      2.785125
  H      -6.808440     -6.490977      4.027354
  H      -5.892261     -5.516507      1.277336
  H      -5.923901     -7.201009      1.859911
  H      -2.680810     -4.128865      0.321669
  H      -4.446013     -4.261866      0.293684
  H      -2.398808     -5.864350      1.903852
  H      -3.567224     -6.500551      0.709515
  C      -4.337175     -0.986412      1.682446
  C      -3.207159     -2.018479      1.652173
  C      -1.973366     -1.548796      2.462891
  C      -0.818702     -2.494584      2.293885
  C      -0.627596     -3.554480      3.190524
  C       0.402982     -4.476466      3.007265
  C       1.260758     -4.357798      1.907766
  S       2.563480     -5.545620      1.667196
  C       3.970375     -4.755499      2.411368
  C       5.156630     -5.505706      2.462438
  C       6.301295     -4.962168      3.041752
  C       6.283252     -3.668168      3.572117
  C       5.103734     -2.924501      3.515274
  C       3.948586     -3.458993      2.941096
  C       1.076241     -3.309558      0.995247
  C       0.049820     -2.387380      1.196279
  C      -8.393732     -4.385446      5.157052
  C      -7.303906     -3.591196      4.433423
  C      -7.892889     -2.557168      3.423472
  C      -8.434288     -3.159162      2.161210
  C      -7.588043     -3.339422      1.054009
  C      -8.033748     -3.979821     -0.098565
  C      -9.345893     -4.467683     -0.164986
  S      -9.916753     -5.309485     -1.624377
  C      -9.141651     -6.903345     -1.477035
  C      -9.152814     -7.722297     -2.618313
  C      -8.591507     -8.997326     -2.568284
  C      -8.004937     -9.469558     -1.390165
  C      -7.993331     -8.651774     -0.258052
  C      -8.560733     -7.376877     -0.292860
  C     -10.213050     -4.265904      0.915809
  C      -9.759131     -3.609531      2.061275
  C      -4.610084     -4.911074      7.173029
  C      -3.237812     -5.174803      6.537745
  C      -2.201750     -4.151913      7.038333
  C      -0.749041     -4.461868      6.758822
  C      -0.233629     -5.768276      6.766717
  C       1.120427     -6.020650      6.557834
  C       2.014817     -4.957410      6.370121
  S       3.734253     -5.207192      6.012254
  C       4.250281     -6.442893      7.175760
  C       3.702513     -6.582625      8.459516
  C       4.215659     -7.540994      9.333135
  C       5.287005     -8.353754      8.950062
  C       5.840377     -8.204411      7.675919
  C       5.321692     -7.262720      6.786753
  C       1.519522     -3.647116      6.365463
  C       0.155822     -3.413630      6.541197
  H      -4.768823     -0.885705      2.687049
  H      -3.972805      0.002858      1.366059
  H      -5.145580     -1.285138      1.000330
  H      -2.872114     -2.086169      0.600121
  H      -2.264158     -1.486498      3.522663
  H      -1.692804     -0.540673      2.118108
  H      -1.287006     -3.658640      4.052980
  H       0.559009     -5.279074      3.729493
  H       5.175284     -6.519535      2.056655
  H       7.215610     -5.557688      3.080515
  H       7.179842     -3.247244      4.028982
  H       5.072440     -1.915467      3.931056
  H       3.030139     -2.872790      2.912037
  H       1.747081     -3.216946      0.139755
  H      -0.083215     -1.568140      0.484646
  H      -9.053546     -3.695933      5.703001
  H      -7.946865     -5.078012      5.884743
  H      -9.018358     -4.968679      4.466225
  H      -6.781369     -2.980269      5.184653
  H      -7.079574     -1.860739      3.171328
  H      -8.675946     -1.982044      3.943429
  H      -6.558166     -2.982515      1.112981
  H      -7.364511     -4.118328     -0.949457
  H      -9.596945     -7.354255     -3.545561
  H      -8.605858     -9.623065     -3.462595
  H      -7.560607    -10.465196     -1.356778
  H      -7.543066     -9.008734      0.670703
  H      -8.552208     -6.750034      0.598804
  H     -11.238254     -4.634517      0.857749
  H     -10.442846     -3.458327      2.899511
  H      -5.325758     -5.683753      6.859220
  H      -5.017755     -3.937828      6.864027
  H      -4.542282     -4.920777      8.271391
  H      -2.923973     -6.172207      6.896338
  H      -2.327344     -4.044942      8.131492
  H      -2.443170     -3.170876      6.600594
  H      -0.899777     -6.616681      6.932198
  H       1.488833     -7.047415      6.547317
  H       2.875975     -5.943309      8.771248
  H       3.779077     -7.644742     10.328457
  H       5.686194     -9.098769      9.639834
  H       6.673990     -8.835665      7.362464
  H       5.740008     -7.159519      5.783335
  H       2.206456     -2.812213      6.216614
  H      -0.217103     -2.386775      6.516576
  N      -4.220530     -2.299742      4.902290
  H      -4.417258     -1.371025      4.528484
  H      -4.281653     -2.236061      5.919355
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474361167374
  N      -3.633810     -3.365606      2.057977
  C      -3.557346     -4.331894      0.961906
  C      -3.411519     -5.743764      1.503250
  N      -4.355226     -5.959247      2.624975
  C      -5.749617     -6.152025      2.161216
  C      -6.721993     -5.711087      3.243588
  N      -6.271123     -4.439978      3.819484
  Mo     -4.340027     -4.043949      3.819184
  N      -3.319891     -5.246791      5.073030
  C      -2.834832     -6.486495      4.467949
  C      -3.896462     -7.044361      3.525999
  H      -2.615504     -7.246672      5.237363
  H      -1.886771     -6.328190      3.918099
  H      -4.762562     -7.371355      4.118457
  H      -3.528601     -7.905465      2.937431
  H      -7.719527     -5.621144      2.783039
  H      -6.808747     -6.491453      4.026134
  H      -5.889800     -5.516696      1.277228
  H      -5.921547     -7.201251      1.859756
  H      -2.678587     -4.128693      0.323568
  H      -4.443642     -4.263007      0.294177
  H      -2.396765     -5.863120      1.907146
  H      -3.563288     -6.500863      0.711724
  C      -4.336622     -0.986148      1.683189
  C      -3.206710     -2.018310      1.653004
  C      -1.972940     -1.548992      2.463894
  C      -0.818492     -2.495060      2.294853
  C      -0.627215     -3.554581      3.191921
  C       0.403076     -4.476876      3.008673
  C       1.260425     -4.358822      1.908748
  S       2.562949     -5.546873      1.668327
  C       3.970057     -4.756658      2.412065
  C       5.155410     -5.508085      2.465693
  C       6.300173     -4.964648      3.044943
  C       6.283107     -3.669560      3.572659
  C       5.104440     -2.924715      3.513310
  C       3.949213     -3.459078      2.939208
  C       1.075735     -3.310976      0.995837
  C       0.049538     -2.388535      1.196824
  C      -8.394181     -4.385950      5.155501
  C      -7.303719     -3.591675      4.432882
  C      -7.891845     -2.557256      3.422789
  C      -8.431623     -3.158704      2.159634
  C      -7.583836     -3.339065      1.053659
  C      -8.028014     -3.979305     -0.099574
  C      -9.340191     -4.466843     -0.167951
  S      -9.908962     -5.308810     -1.628009
  C      -9.137707     -6.904167     -1.477099
  C      -9.148802     -7.724754     -2.617247
  C      -8.590251     -9.000852     -2.564584
  C      -8.006593     -9.472734     -1.384865
  C      -7.995083     -8.653440     -0.253881
  C      -8.559653     -7.377336     -0.291332
  C     -10.208859     -4.264910      0.911603
  C      -9.756404     -3.608850      2.057804
  C      -4.612936     -4.912226      7.174136
  C      -3.239845     -5.174483      6.540043
  C      -2.205398     -4.150359      7.041514
  C      -0.752211     -4.458253      6.762114
  C      -0.234951     -5.763889      6.770254
  C       1.119488     -6.014434      6.561487
  C       2.012388     -4.950040      6.373712
  S       3.732181     -5.196794      6.015587
  C       4.248215     -6.439079      7.172113
  C       3.703023     -6.583091      8.456509
  C       4.215892     -7.546445      9.324764
  C       5.284573     -8.359924      8.935687
  C       5.835466     -8.206238      7.661022
  C       5.316891     -7.259537      6.777081
  C       1.515268     -3.640361      6.368830
  C       0.151236     -3.408745      6.544385
  H      -4.768602     -0.885745      2.687688
  H      -3.972075      0.003166      1.367172
  H      -5.144884     -1.284661      1.000760
  H      -2.871628     -2.086083      0.600972
  H      -2.263799     -1.487069      3.523680
  H      -1.691986     -0.540783      2.119689
  H      -1.286271     -3.658129      4.054715
  H       0.559075     -5.279268      3.731159
  H       5.173312     -6.522784      2.062054
  H       7.213773     -5.561137      3.085753
  H       7.179780     -3.248675      4.029413
  H       5.073966     -1.914834      3.927091
  H       3.031372     -2.872026      2.908335
  H       1.746379     -3.218866      0.139992
  H      -0.083610     -1.569654      0.484803
  H      -9.054418     -3.696407      5.700901
  H      -7.947986     -5.078539      5.883575
  H      -9.018248     -4.969137      4.464154
  H      -6.781633     -2.981022      5.184634
  H      -7.078283     -1.860662      3.171921
  H      -8.675597     -1.982471      3.942076
  H      -6.553884     -2.982646      1.114154
  H      -7.357454     -4.117973     -0.949396
  H      -9.590775     -7.357079     -3.545679
  H      -8.604533     -9.627810     -3.458043
  H      -7.564451    -10.469271     -1.349372
  H      -7.547083     -9.010072      0.676094
  H      -8.551116     -6.749283      0.599509
  H     -11.234077     -4.633239      0.852000
  H     -10.441237     -3.457549      2.895108
  H      -5.327827     -5.685160      6.859204
  H      -5.020813     -3.939023      6.865197
  H      -4.546258     -4.922353      8.272563
  H      -2.924960     -6.171447      6.898880
  H      -2.331538     -4.044422      8.134716
  H      -2.448006     -3.169357      6.604375
  H      -0.900004     -6.613154      6.935754
  H       1.489195     -7.040728      6.551136
  H       2.878720     -5.943172      8.772904
  H       3.781378     -7.653610     10.320633
  H       5.683669     -9.108852      9.621264
  H       6.666956     -8.837974      7.342926
  H       5.733116     -7.152834      5.773171
  H       2.201073     -2.804534      6.219875
  H      -0.223147     -2.382424      6.519599
  N      -4.220900     -2.299620      4.903168
  H      -4.417615     -1.370953      4.529190
  H      -4.284393     -2.236168      5.920123
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474361808785
  N      -3.633744     -3.366311      2.056885
  C      -3.557457     -4.332937      0.961088
  C      -3.411680     -5.744679      1.502809
  N      -4.355398     -5.959819      2.624586
  C      -5.749898     -6.152337      2.161055
  C      -6.722034     -5.710912      3.243482
  N      -6.270595     -4.439932      3.819160
  Mo     -4.339445     -4.044314      3.818512
  N      -3.319866     -5.247404      5.072628
  C      -2.835123     -6.487284      4.467640
  C      -3.896875     -7.044921      3.525722
  H      -2.616054     -7.247479      5.237120
  H      -1.886967     -6.329338      3.917855
  H      -4.763069     -7.371629      4.118212
  H      -3.529224     -7.906193      2.937267
  H      -7.719538     -5.620448      2.782967
  H      -6.809248     -6.491153      4.026103
  H      -5.890110     -5.517137      1.276985
  H      -5.922094     -7.201589      1.859828
  H      -2.678801     -4.129980      0.322536
  H      -4.443836     -4.264202      0.293458
  H      -2.396953     -5.863876      1.906819
  H      -3.563363     -6.502033      0.711504
  C      -4.336150     -0.986838      1.681697
  C      -3.206386     -2.019158      1.651642
  C      -1.972582     -1.549749      2.462431
  C      -0.817818     -2.495462      2.293336
  C      -0.626243     -3.555036      3.190288
  C       0.404764     -4.476607      3.007348
  C       1.262472     -4.357828      1.907805
  S       2.566328     -5.544572      1.668155
  C       3.971953     -4.753243      2.413505
  C       5.157909     -5.503644      2.468176
  C       6.301509     -4.959481      3.049055
  C       6.282695     -3.664627      3.577278
  C       5.103488     -2.920736      3.516730
  C       3.949388     -3.455870      2.941085
  C       1.077344     -3.310083      0.994860
  C       0.050499     -2.388302      1.195591
  C      -8.393421     -4.384890      5.155502
  C      -7.302845     -3.591149      4.432467
  C      -7.890942     -2.556804      3.422238
  C      -8.431612     -3.158417      2.159525
  C      -7.584603     -3.339131      1.053006
  C      -8.029673     -3.979520     -0.099827
  C      -9.341955     -4.466874     -0.167220
  S      -9.911744     -5.309214     -1.626669
  C      -9.140216     -6.904494     -1.475963
  C      -9.151805     -7.725289     -2.615946
  C      -8.593006     -9.001278     -2.563389
  C      -8.008628     -9.472894     -1.383927
  C      -7.996603     -8.653407     -0.253091
  C      -8.561376     -7.377393     -0.290454
  C     -10.209867     -4.264535      0.912868
  C      -9.756560     -3.608282      2.058617
  C      -4.612402     -4.912491      7.173895
  C      -3.239460     -5.174923      6.539609
  C      -2.204785     -4.150887      7.040925
  C      -0.751646     -4.459077      6.761450
  C      -0.234505     -5.764762      6.770429
  C       1.119875     -6.015584      6.561622
  C       2.012829     -4.951397      6.372874
  S       3.732632     -5.198675      6.014922
  C       4.248030     -6.441014      7.171722
  C       3.703748     -6.583307      8.456695
  C       4.216032     -7.546723      9.325214
  C       5.283321     -8.361898      8.935836
  C       5.833353     -8.209891      7.660608
  C       5.315250     -7.263174      6.776383
  C       1.515839     -3.641684      6.367211
  C       0.151878     -3.409816      6.542903
  H      -4.768122     -0.886335      2.686182
  H      -3.971426      0.002382      1.365634
  H      -5.144451     -1.285254      0.999301
  H      -2.871355     -2.087212      0.599608
  H      -2.263412     -1.487998      3.522247
  H      -1.691776     -0.541431      2.118430
  H      -1.285421     -3.658984      4.052940
  H       0.561126     -5.278858      3.729903
  H       5.177242     -6.518102      2.063993
  H       7.215567     -5.555201      3.090723
  H       7.178464     -3.243149      4.035244
  H       5.071703     -1.911025      3.930833
  H       3.031086     -2.869601      2.909383
  H       1.748235     -3.217458      0.139287
  H      -0.082863     -1.569404      0.483629
  H      -9.053413     -3.694957      5.700709
  H      -7.947343     -5.077321      5.883803
  H      -9.017716     -4.968176      4.464442
  H      -6.780445     -2.980460      5.183961
  H      -7.077195     -1.860629      3.170761
  H      -8.674214     -1.981515      3.941682
  H      -6.554572     -2.982816      1.112670
  H      -7.359693     -4.118413     -0.950069
  H      -9.594400     -7.357835     -3.544171
  H      -8.607673     -9.628380     -3.456741
  H      -7.566327    -10.469366     -1.348510
  H      -7.548024     -9.009797      0.676699
  H      -8.552315     -6.749149      0.600226
  H     -11.235213     -4.632623      0.853984
  H     -10.440811     -3.456654      2.896337
  H      -5.327545     -5.685105      6.858772
  H      -5.019992     -3.939068      6.865272
  H      -4.545660     -4.922933      8.272317
  H      -2.924546     -6.171854      6.898481
  H      -2.330855     -4.044982      8.134137
  H      -2.447252     -3.169851      6.603823
  H      -0.899619     -6.613829      6.936674
  H       1.489482     -7.041917      6.552020
  H       2.880586     -5.942012      8.773292
  H       3.782243     -7.652596     10.321534
  H       5.681999     -9.110867      9.621609
  H       6.663736     -8.842955      7.342266
  H       5.730702     -7.157790      5.772014
  H       2.201734     -2.806042      6.217588
  H      -0.222408     -2.383466      6.517710
  N      -4.219479     -2.300021      4.902403
  H      -4.415883     -1.371265      4.528419
  H      -4.284225     -2.236770      5.919298
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474362401430
  N      -3.634272     -3.365411      2.057588
  C      -3.557832     -4.331917      0.961696
  C      -3.411685     -5.743676      1.503281
  N      -4.355199     -5.959126      2.625161
  C      -5.749637     -6.152170      2.161664
  C      -6.721909     -5.711119      3.244092
  N      -6.271030     -4.439902      3.819706
  Mo     -4.340001     -4.043623      3.819076
  N      -3.319735     -5.246186      5.073092
  C      -2.834546     -6.485875      4.468114
  C      -3.896161     -7.044005      3.526315
  H      -2.615136     -7.245959      5.237619
  H      -1.886491     -6.327564      3.918262
  H      -4.762172     -7.371073      4.118869
  H      -3.528174     -7.905144      2.937869
  H      -7.719521     -5.621250      2.783707
  H      -6.808552     -6.491336      4.026808
  H      -5.890063     -5.517006      1.277594
  H      -5.921447     -7.201473      1.860388
  H      -2.679220     -4.128710      0.323161
  H      -4.444228     -4.263311      0.294078
  H      -2.396858     -5.862731      1.907084
  H      -3.563352     -6.500979      0.711924
  C      -4.336806     -0.985935      1.682692
  C      -3.207007     -2.018204      1.652444
  C      -1.973083     -1.548852      2.463101
  C      -0.818664     -2.495018      2.294239
  C      -0.627582     -3.554492      3.191412
  C       0.402816     -4.476749      3.008503
  C       1.260421     -4.358746      1.908821
  S       2.563300     -5.546504      1.668894
  C       3.970038     -4.755694      2.412639
  C       5.155762     -5.506565      2.466010
  C       6.300254     -4.962806      3.045497
  C       6.282551     -3.667910      3.573675
  C       5.103577     -2.923556      3.514415
  C       3.948610     -3.458256      2.940096
  C       1.075898     -3.310999      0.995744
  C       0.049633     -2.388554      1.196403
  C      -8.394080     -4.385505      5.155697
  C      -7.303621     -3.591437      4.432823
  C      -7.891858     -2.557225      3.422589
  C      -8.431732     -3.158919      2.159568
  C      -7.584096     -3.339228      1.053474
  C      -8.028363     -3.979631     -0.099661
  C      -9.340458     -4.467399     -0.167776
  S      -9.909143     -5.309654     -1.627729
  C      -9.137277     -6.904802     -1.476852
  C      -9.148626     -7.725644     -2.616778
  C      -8.589599     -9.001537     -2.564099
  C      -8.005214     -9.472974     -1.384576
  C      -7.993440     -8.653415     -0.253778
  C      -8.558468     -7.377523     -0.291260
  C     -10.208978     -4.265512      0.911901
  C      -9.756463     -3.609267      2.057971
  C      -4.612622     -4.911266      7.174209
  C      -3.239612     -5.173697      6.540069
  C      -2.204894     -4.149823      7.041633
  C      -0.751754     -4.457999      6.762209
  C      -0.234773     -5.763775      6.770624
  C       1.119554     -6.014670      6.561670
  C       2.012665     -4.950473      6.373427
  S       3.732371     -5.197951      6.015088
  C       4.247745     -6.440642      7.171496
  C       3.703202     -6.583743      8.456263
  C       4.215594     -7.547411      9.324436
  C       5.283219     -8.362072      8.934932
  C       5.833490     -8.209316      7.659891
  C       5.315294     -7.262326      6.776021
  C       1.515827     -3.640726      6.368377
  C       0.151876     -3.408784      6.544091
  H      -4.768587     -0.885430      2.687261
  H      -3.972184      0.003311      1.366566
  H      -5.145205     -1.284407      1.000430
  H      -2.872067     -2.086191      0.600377
  H      -2.263910     -1.486667      3.522888
  H      -1.692019     -0.540744      2.118698
  H      -1.286766     -3.657928      4.054118
  H       0.558769     -5.279003      3.731145
  H       5.174216     -6.521050      2.061847
  H       7.214126     -5.558875      3.086155
  H       7.178996     -3.246779      4.030623
  H       5.072657     -1.913780      3.928430
  H       3.030566     -2.871527      2.909232
  H       1.746754     -3.218876      0.140158
  H      -0.083320     -1.569706      0.484305
  H      -9.054300     -3.695786      5.700899
  H      -7.947915     -5.077901      5.883978
  H      -9.018161     -4.968878      4.464510
  H      -6.781465     -2.980644      5.184411
  H      -7.078378     -1.860593      3.171506
  H      -8.675598     -1.982400      3.941837
  H      -6.554219     -2.982571      1.113721
  H      -7.357930     -4.118156     -0.949600
  H      -9.591199     -7.358326     -3.545069
  H      -8.604063     -9.628680     -3.457427
  H      -7.562733    -10.469363     -1.349083
  H      -7.544885     -9.009676      0.676074
  H      -8.549671     -6.749253      0.599409
  H     -11.234174     -4.633934      0.852451
  H     -10.441191     -3.457988      2.895364
  H      -5.327595     -5.684114      6.859258
  H      -5.020434     -3.938014      6.865340
  H      -4.545902     -4.921464      8.272634
  H      -2.924854     -6.170682      6.898969
  H      -2.331001     -4.044081      8.134856
  H      -2.447274     -3.168688      6.604710
  H      -0.899986     -6.612856      6.936447
  H       1.489053     -7.041037      6.551546
  H       2.879738     -5.942875      8.772945
  H       3.781582     -7.653881     10.320594
  H       5.681953     -9.111233      9.620463
  H       6.664133     -8.841988      7.341454
  H       5.730927     -7.156377      5.771790
  H       2.201825     -2.805097      6.219166
  H      -0.222293     -2.382381      6.519240
  N      -4.220705     -2.299191      4.902862
  H      -4.418042     -1.370599      4.528995
  H      -4.284344     -2.235967      5.919821
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474363949656
  N      -3.636305     -3.362820      2.058567
  C      -3.559412     -4.328985      0.962392
  C      -3.411836     -5.740794      1.503457
  N      -4.354423     -5.957356      2.625894
  C      -5.748841     -6.151950      2.162988
  C      -6.721208     -5.712153      3.245820
  N      -6.271762     -4.440301      3.821225
  Mo     -4.341117     -4.041987      3.819957
  N      -3.318541     -5.243188      5.073349
  C      -2.832069     -6.482170      4.468004
  C      -3.893516     -7.041666      3.526772
  H      -2.611398     -7.242051      5.237350
  H      -1.884460     -6.322618      3.917699
  H      -4.758779     -7.369929      4.119754
  H      -3.524693     -7.902290      2.938091
  H      -7.719270     -5.623961      2.786075
  H      -6.805975     -6.492404      4.028720
  H      -5.890228     -5.516770      1.279071
  H      -5.919600     -7.201370      1.861500
  H      -2.681136     -4.124872      0.323682
  H      -4.446025     -4.260925      0.295013
  H      -2.396602     -5.859322      1.906378
  H      -3.563587     -6.497914      0.711942
  C      -4.339787     -0.983435      1.684812
  C      -3.209712     -2.015341      1.653584
  C      -1.975277     -1.545716      2.463402
  C      -0.821856     -2.493320      2.295986
  C      -0.631934     -3.551431      3.194987
  C       0.396652     -4.475853      3.012985
  C       1.253501     -4.361517      1.912405
  S       2.553103     -5.552906      1.672958
  C       3.963458     -4.763203      2.410926
  C       5.148110     -5.515965      2.461705
  C       6.295334     -4.973230      3.036705
  C       6.281433     -3.677510      3.563012
  C       5.103539     -2.931271      3.506276
  C       3.945892     -3.464890      2.936345
  C       1.070471     -3.314862      0.997736
  C       0.046064     -2.390153      1.197522
  C      -8.395161     -4.387342      5.156741
  C      -7.305113     -3.592544      4.434005
  C      -7.893960     -2.558615      3.423900
  C      -8.432314     -3.160430      2.160274
  C      -7.583579     -3.339805      1.054901
  C      -8.026422     -3.980072     -0.098856
  C      -9.338134     -4.468718     -0.168258
  S      -9.904826     -5.310699     -1.629164
  C      -9.130862     -6.904972     -1.479121
  C      -9.141635     -7.725283     -2.619404
  C      -8.580789     -9.000424     -2.567560
  C      -7.995161     -9.471569     -1.388545
  C      -7.984024     -8.652500     -0.257364
  C      -8.550866     -7.377392     -0.294004
  C     -10.207688     -4.267948      0.910770
  C      -9.756603     -3.611803      2.057461
  C      -4.612195     -4.908731      7.174223
  C      -3.239038     -5.171073      6.540360
  C      -2.204238     -4.147779      7.043002
  C      -0.750986     -4.455640      6.763876
  C      -0.234193     -5.761549      6.770576
  C       1.120156     -6.012351      6.561880
  C       2.013596     -4.947957      6.375874
  S       3.733397     -5.195294      6.017867
  C       4.248359     -6.438993      7.173322
  C       3.702344     -6.584475      8.457198
  C       4.214601     -7.548856      9.324646
  C       5.283475     -8.361946      8.935340
  C       5.835153     -8.206942      7.661167
  C       5.317151     -7.259174      6.778030
  C       1.516959     -3.638169      6.372634
  C       0.152911     -3.406286      6.547816
  H      -4.770783     -0.883139      2.689713
  H      -3.975738      0.005990      1.368549
  H      -5.148582     -1.282130      1.003118
  H      -2.875478     -2.083021      0.601278
  H      -2.265959     -1.481410      3.523104
  H      -1.693436     -0.538488      2.117060
  H      -1.290825     -3.652376      4.058194
  H       0.551723     -5.277163      3.736865
  H       5.163578     -6.531066      2.058941
  H       7.208355     -5.570730      3.075361
  H       7.179974     -3.257236      4.016610
  H       5.075581     -1.920763      3.918717
  H       3.028876     -2.876465      2.907096
  H       1.740911     -3.225371      0.141487
  H      -0.085932     -1.572319      0.484075
  H      -9.055787     -3.698096      5.702045
  H      -7.948659     -5.079645      5.884900
  H      -9.018905     -4.970931      4.465420
  H      -6.783389     -2.981517      5.185727
  H      -7.081267     -1.860777      3.173602
  H      -8.678756     -1.985031      3.942914
  H      -6.554024     -2.982435      1.116175
  H      -7.355195     -4.117701     -0.948313
  H      -9.585114     -7.358175     -3.547346
  H      -8.594774     -9.627159     -3.461185
  H      -7.551269    -10.467356     -1.353744
  H      -7.534546     -9.008563      0.672118
  H      -8.542701     -6.749586      0.597012
  H     -11.232549     -4.637141      0.850345
  H     -10.442145     -3.461365      2.894340
  H      -5.326733     -5.682205      6.859810
  H      -5.020621     -3.935945      6.864763
  H      -4.545443     -4.918285      8.272650
  H      -2.924775     -6.168302      6.899104
  H      -2.330601     -4.043010      8.136285
  H      -2.446400     -3.166158      6.607011
  H      -0.899569     -6.610805      6.934789
  H       1.489522     -7.038749      6.550286
  H       2.877781     -5.944922      8.773674
  H       3.779401     -7.657135     10.320089
  H       5.682051     -9.111657      9.620364
  H       6.666775     -8.838408      7.342904
  H       5.733864     -7.151504      5.774426
  H       2.203195     -2.802380      6.225457
  H      -0.221009     -2.379744      6.524386
  N      -4.222983     -2.297411      4.903715
  H      -4.422547     -1.369070      4.530530
  H      -4.282424     -2.234474      5.920926
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474364153768
  N      -3.638020     -3.360664      2.058551
  C      -3.560426     -4.326779      0.962363
  C      -3.411522     -5.738499      1.503291
  N      -4.353539     -5.955923      2.626039
  C      -5.747909     -6.151697      2.163511
  C      -6.720358     -5.712893      3.246685
  N      -6.271910     -4.440660      3.822028
  Mo     -4.341631     -4.040591      3.820127
  N      -3.317549     -5.240874      5.073248
  C      -2.830121     -6.479359      4.467667
  C      -3.891357     -7.039811      3.526743
  H      -2.608602     -7.239099      5.236915
  H      -1.882805     -6.318942      3.917087
  H      -4.756120     -7.368920      4.119987
  H      -3.521907     -7.900067      2.937908
  H      -7.718695     -5.625731      2.787340
  H      -6.803934     -6.493254      4.029604
  H      -5.890059     -5.516477      1.279743
  H      -5.917836     -7.201213      1.861868
  H      -2.682432     -4.121883      0.323518
  H      -4.447175     -4.259466      0.295085
  H      -2.396031     -5.856339      1.905773
  H      -3.563042     -6.495646      0.711750
  C      -4.342528     -0.981442      1.685672
  C      -3.212143     -2.012961      1.653495
  C      -1.977269     -1.542837      2.462397
  C      -0.824436     -2.491325      2.296133
  C      -0.635135     -3.548183      3.196701
  C       0.392365     -4.473965      3.015624
  C       1.248625     -4.362386      1.914349
  S       2.545963     -5.556367      1.675832
  C       3.958563     -4.767618      2.410523
  C       5.142637     -5.521456      2.459030
  C       6.291536     -4.979652      3.031546
  C       6.279912     -3.683780      3.557556
  C       5.102612     -2.936435      3.502977
  C       3.943299     -3.469123      2.935559
  C       1.066453     -3.316806      0.998277
  C       0.043178     -2.390635      1.197193
  C      -8.395394     -4.389130      5.157458
  C      -7.305815     -3.593591      4.434817
  C      -7.895367     -2.559862      3.424945
  C      -8.432995     -3.161750      2.161038
  C      -7.583838     -3.340468      1.055888
  C      -8.026020     -3.980687     -0.098144
  C      -9.337450     -4.470034     -0.168027
  S      -9.903201     -5.312043     -1.629270
  C      -9.127119     -6.905360     -1.480046
  C      -9.136677     -7.725030     -2.620805
  C      -8.574086     -8.999431     -2.569640
  C      -7.987918     -9.470455     -1.390840
  C      -7.978084     -8.652056     -0.259163
  C      -8.546683     -7.377708     -0.295114
  C     -10.207419     -4.269965      0.910789
  C      -9.757008     -3.613811      2.057746
  C      -4.611195     -4.906038      7.174073
  C      -3.238119     -5.168947      6.540254
  C      -2.202867     -4.146320      7.043389
  C      -0.749655     -4.454546      6.764525
  C      -0.233384     -5.760669      6.770432
  C       1.120908     -6.011857      6.561818
  C       2.014810     -4.947678      6.376810
  S       3.734582     -5.195529      6.018969
  C       4.249014     -6.439352      7.174535
  C       3.702111     -6.585225      8.457992
  C       4.213942     -7.549695      9.325589
  C       5.283251     -8.362490      8.936861
  C       5.835793     -8.207115      7.663107
  C       5.318233     -7.259249      6.779815
  C       1.518713     -3.637686      6.374527
  C       0.154716     -3.405386      6.549535
  H      -4.772867     -0.881486      2.690877
  H      -3.979026      0.008181      1.369395
  H      -5.151666     -1.280273      1.004458
  H      -2.878673     -2.080416      0.600933
  H      -2.267661     -1.476837      3.522073
  H      -1.695035     -0.536261      2.114472
  H      -1.293833     -3.647291      4.060257
  H       0.546995     -5.274334      3.740640
  H       5.156369     -6.536613      2.056331
  H       7.204092     -5.577965      3.068425
  H       7.179760     -3.264230      4.009226
  H       5.076466     -1.925745      3.915107
  H       3.026837     -2.879754      2.907837
  H       1.736569     -3.229307      0.141667
  H      -0.088234     -1.573724      0.482583
  H      -9.056349     -3.700349      5.702941
  H      -7.948499     -5.081361      5.885437
  H      -9.018884     -4.972901      4.466057
  H      -6.784420     -2.982414      5.186651
  H      -7.083340     -1.861116      3.175023
  H      -8.680829     -1.987237      3.944006
  H      -6.554493     -2.982555      1.117508
  H      -7.354472     -4.117691     -0.947444
  H      -9.580548     -7.357991     -3.548588
  H      -8.587108     -9.625657     -3.463639
  H      -7.542647    -10.465644     -1.356583
  H      -7.528258     -9.008058      0.670177
  H      -8.539640     -6.750487      0.596323
  H     -11.232050     -4.639742      0.850015
  H     -10.442862     -3.463923      2.894468
  H      -5.325828     -5.679657      6.860243
  H      -5.019612     -3.933421      6.864083
  H      -4.544312     -4.914967      8.272494
  H      -2.924454     -6.166399      6.898948
  H      -2.329369     -4.042068      8.136701
  H      -2.444492     -3.164345      6.607910
  H      -0.899143     -6.609785      6.933819
  H       1.489866     -7.038395      6.549438
  H       2.877176     -5.945919      8.773994
  H       3.778052     -7.658287     10.320697
  H       5.681492     -9.112266      9.622011
  H       6.667757     -8.838356      7.345296
  H       5.735615     -7.151305      5.776519
  H       2.205328     -2.802033      6.228368
  H      -0.218731     -2.378648      6.526877
  N      -4.224222     -2.295980      4.903853
  H      -4.425500     -1.367780      4.531305
  H      -4.280560     -2.233347      5.921237
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474364852968
  N      -3.640340     -3.357726      2.058075
  C      -3.561964     -4.323783      0.961873
  C      -3.411075     -5.735347      1.502622
  N      -4.352163     -5.953957      2.625925
  C      -5.746575     -6.151371      2.164203
  C      -6.718957     -5.713723      3.247949
  N      -6.271710     -4.440920      3.822969
  Mo     -4.341900     -4.038675      3.820078
  N      -3.316016     -5.237964      5.072873
  C      -2.827037     -6.475522      4.466673
  C      -3.888044     -7.037290      3.526265
  H      -2.604100     -7.235164      5.235596
  H      -1.880244     -6.313615      3.915603
  H      -4.752036     -7.367643      4.119931
  H      -3.517749     -7.896970      2.937123
  H      -7.717702     -5.627929      2.789215
  H      -6.800927     -6.494143      4.030969
  H      -5.889921     -5.516271      1.280554
  H      -5.915451     -7.201059      1.862587
  H      -2.684543     -4.117796      0.322602
  H      -4.449086     -4.257560      0.294970
  H      -2.395190     -5.852094      1.904430
  H      -3.562277     -6.492587      0.711107
  C      -4.346749     -0.978894      1.686490
  C      -3.215752     -2.009668      1.652841
  C      -1.980331     -1.538518      2.460367
  C      -0.828126     -2.488034      2.295859
  C      -0.638929     -3.542444      3.199277
  C       0.387244     -4.469950      3.019632
  C       1.242109     -4.362746      1.916869
  S       2.536425     -5.560220      1.679931
  C       3.951920     -4.772482      2.410092
  C       5.135110     -5.527847      2.456473
  C       6.286018     -4.987131      3.025966
  C       6.277327     -3.690804      3.550884
  C       5.100926     -2.941891      3.498281
  C       3.939583     -3.473513      2.934017
  C       1.060381     -3.319346      0.998227
  C       0.038515     -2.391319      1.195799
  C      -8.395266     -4.390809      5.158340
  C      -7.306220     -3.594534      4.435681
  C      -7.896694     -2.561236      3.425891
  C      -8.433741     -3.163491      2.161907
  C      -7.584328     -3.341885      1.056903
  C      -8.026057     -3.982301     -0.097191
  C      -9.337235     -4.472296     -0.167257
  S      -9.902384     -5.314640     -1.628516
  C      -9.122805     -6.906365     -1.480761
  C      -9.130427     -7.724985     -2.622301
  C      -8.565019     -8.998180     -2.572274
  C      -7.977916     -9.469004     -1.393859
  C      -7.970060     -8.651678     -0.261399
  C      -8.541503     -7.378570     -0.296194
  C     -10.207454     -4.272612      0.911423
  C      -9.757524     -3.616163      2.058410
  C      -4.609540     -4.903274      7.173835
  C      -3.236575     -5.166571      6.539875
  C      -2.200801     -4.144699      7.043647
  C      -0.747583     -4.453433      6.765323
  C      -0.231935     -5.759786      6.770731
  C       1.122339     -6.011505      6.562556
  C       2.016840     -4.947668      6.378627
  S       3.736654     -5.196155      6.021448
  C       4.249921     -6.440639      7.176867
  C       3.702446     -6.586392      8.460106
  C       4.213237     -7.551439      9.327674
  C       5.282089     -8.364937      8.939137
  C       5.835199     -8.209667      7.665626
  C       5.318670     -7.261220      6.782346
  C       1.521396     -3.637419      6.377074
  C       0.157430     -3.404544      6.551586
  H      -4.775974     -0.879416      2.692215
  H      -3.984214      0.011031      1.370044
  H      -5.156463     -1.278078      1.006121
  H      -2.883452     -2.076733      0.599888
  H      -2.270284     -1.469998      3.520005
  H      -1.697771     -0.532864      2.110039
  H      -1.296942     -3.638606      4.063679
  H       0.541889     -5.268402      3.746747
  H       5.146618     -6.543268      2.054383
  H       7.197878     -5.586612      3.061207
  H       7.178759     -3.272078      4.000162
  H       5.077121     -1.930782      3.909515
  H       3.023871     -2.882905      2.907776
  H       1.729559     -3.235120      0.140451
  H      -0.092696     -1.576254      0.479037
  H      -9.056515     -3.702473      5.704029
  H      -7.947900     -5.082930      5.886134
  H      -9.018549     -4.974801      4.466931
  H      -6.785203     -2.983052      5.187529
  H      -7.085451     -1.861528      3.176123
  H      -8.682846     -1.989586      3.944981
  H      -6.555183     -2.983426      1.118603
  H      -7.354305     -4.118897     -0.946399
  H      -9.574981     -7.358047     -3.549791
  H      -8.576536     -9.623585     -3.466866
  H      -7.530402    -10.463215     -1.360508
  H      -7.519564     -9.007571      0.667658
  H      -8.536067     -6.752228      0.595878
  H     -11.231888     -4.642920      0.850539
  H     -10.443574     -3.466557      2.895022
  H      -5.324138     -5.677251      6.860808
  H      -5.018223     -3.930978      6.863238
  H      -4.542370     -4.911409      8.272247
  H      -2.923524     -6.164331      6.898296
  H      -2.327591     -4.040936      8.136976
  H      -2.441726     -3.162331      6.608640
  H      -0.898162     -6.608674      6.933340
  H       1.490781     -7.038220      6.549650
  H       2.877863     -5.946558      8.775952
  H       3.776919     -7.659951     10.322604
  H       5.679526     -9.115174      9.624249
  H       6.666807     -8.841449      7.347959
  H       5.736467     -7.153389      5.779214
  H       2.208491     -2.801968      6.232040
  H      -0.215394     -2.377561      6.529702
  N      -4.224812     -2.294110      4.903798
  H      -4.428428     -1.366040      4.532242
  H      -4.276050     -2.231818      5.921443
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474365144338
  N      -3.641892     -3.355700      2.057604
  C      -3.562220     -4.322039      0.961720
  C      -3.410021     -5.733312      1.502828
  N      -4.350972     -5.952555      2.626123
  C      -5.745234     -6.150995      2.164432
  C      -6.717846     -5.714093      3.248284
  N      -6.271467     -4.440989      3.823296
  Mo     -4.342024     -4.037129      3.820025
  N      -3.315353     -5.235699      5.073073
  C      -2.825405     -6.472856      4.466848
  C      -3.886041     -7.035479      3.526514
  H      -2.601874     -7.232322      5.235772
  H      -1.878777     -6.310243      3.915707
  H      -4.749757     -7.366421      4.120253
  H      -3.515147     -7.894925      2.937400
  H      -7.716708     -5.629035      2.789664
  H      -6.799087     -6.494603      4.031290
  H      -5.889109     -5.515962      1.280817
  H      -5.913346     -7.200805      1.862804
  H      -2.684885     -4.115335      0.322564
  H      -4.449240     -4.256894      0.294562
  H      -2.394059     -5.849036      1.904742
  H      -3.560485     -6.490867      0.711468
  C      -4.350002     -0.977323      1.686517
  C      -3.218433     -2.007429      1.651913
  C      -1.982594     -1.535256      2.458243
  C      -0.830610     -2.485189      2.294668
  C      -0.641101     -3.537966      3.199908
  C       0.384355     -4.466397      3.021017
  C       1.238172     -4.361794      1.917195
  S       2.530790     -5.561223      1.681090
  C       3.947637     -4.774735      2.409967
  C       5.130344     -5.530963      2.454747
  C       6.282218     -4.991334      3.023310
  C       6.274995     -3.695228      3.548804
  C       5.099087     -2.945428      3.497701
  C       3.936771     -3.475969      2.934422
  C       1.056382     -3.319835      0.996954
  C       0.035203     -2.390861      1.193757
  C      -8.394889     -4.392460      5.158932
  C      -7.306442     -3.595357      4.436268
  C      -7.897820     -2.562334      3.426737
  C      -8.434603     -3.164820      2.162757
  C      -7.585165     -3.342798      1.057702
  C      -8.026628     -3.983455     -0.096348
  C      -9.337537     -4.474205     -0.166314
  S      -9.902325     -5.317003     -1.627443
  C      -9.119873     -6.907407     -1.480753
  C      -9.125401     -7.725087     -2.622986
  C      -8.557752     -8.997314     -2.573723
  C      -7.970437     -9.468079     -1.395388
  C      -7.964673     -8.651707     -0.262230
  C      -8.538405     -7.379607     -0.296251
  C     -10.207799     -4.274927      0.912403
  C      -9.758154     -3.618167      2.059328
  C      -4.608328     -4.899700      7.174085
  C      -3.235633     -5.164134      6.540014
  C      -2.199041     -4.142949      7.043613
  C      -0.746006     -4.452798      6.765560
  C      -0.231247     -5.759483      6.771444
  C       1.122859     -6.012178      6.563245
  C       2.018043     -4.949015      6.378863
  S       3.737641     -5.198813      6.021503
  C       4.250136     -6.443195      7.177405
  C       3.702660     -6.587916      8.460758
  C       4.212777     -7.552958      9.328726
  C       5.280974     -8.367456      8.940467
  C       5.834090     -8.213201      7.666842
  C       5.318214     -7.264770      6.783157
  C       1.523515     -3.638411      6.377077
  C       0.159731     -3.404564      6.551604
  H      -4.778603     -0.878309      2.692542
  H      -3.988238      0.012887      1.370081
  H      -5.159990     -1.276795      1.006619
  H      -2.887050     -2.074369      0.598669
  H      -2.272048     -1.465151      3.517908
  H      -1.700143     -0.530143      2.106269
  H      -1.298530     -3.632315      4.064947
  H       0.539242     -5.263628      3.749420
  H       5.140761     -6.546155      2.052040
  H       7.193684     -5.591477      3.057319
  H       7.177185     -3.277330      3.997326
  H       5.076489     -1.934441      3.909319
  H       3.021466     -2.884673      2.909302
  H       1.724872     -3.237492      0.138553
  H      -0.096101     -1.577009      0.475638
  H      -9.056459     -3.704633      5.704870
  H      -7.947003     -5.084471      5.886505
  H      -9.017940     -4.976668      4.467500
  H      -6.785716     -2.983688      5.188163
  H      -7.087209     -1.861898      3.176978
  H      -8.684396     -1.991450      3.946029
  H      -6.556209     -2.983782      1.119293
  H      -7.354845     -4.119677     -0.945591
  H      -9.570069     -7.358129     -3.550416
  H      -8.567654     -9.621981     -3.468851
  H      -7.521137    -10.461505     -1.362637
  H      -7.514055     -9.007573      0.666781
  H      -8.534639     -6.754036      0.596374
  H     -11.232019     -4.645845      0.851623
  H     -10.444222     -3.468900      2.895987
  H      -5.323341     -5.673622      6.861888
  H      -5.016681     -3.927482      6.862780
  H      -4.540890     -4.906971      8.272484
  H      -2.923311     -6.162072      6.898596
  H      -2.325862     -4.038880      8.136911
  H      -2.439087     -3.160462      6.608413
  H      -0.898052     -6.607854      6.934370
  H       1.490593     -7.039151      6.550597
  H       2.878611     -5.947283      8.776383
  H       3.776476     -7.660687     10.323748
  H       5.677906     -9.117684      9.625880
  H       6.665184     -8.845768      7.349385
  H       5.736002     -7.157731      5.779935
  H       2.211165     -2.803459      6.231817
  H      -0.212351     -2.377314      6.529535
  N      -4.225335     -2.292536      4.903572
  H      -4.430761     -1.364603      4.532701
  H      -4.273248     -2.230383      5.921370
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474365688192
  N      -3.644421     -3.352513      2.056847
  C      -3.562825     -4.319356      0.961512
  C      -3.408304     -5.730075      1.503316
  N      -4.348875     -5.950301      2.626740
  C      -5.742992     -6.150590      2.165407
  C      -6.715860     -5.714551      3.249418
  N      -6.270846     -4.440757      3.823907
  Mo     -4.341956     -4.034532      3.820098
  N      -3.314358     -5.232049      5.073804
  C      -2.822383     -6.468264      4.467351
  C      -3.882352     -7.032466      3.527203
  H      -2.597591     -7.227479      5.236142
  H      -1.876106     -6.304128      3.916063
  H      -4.745538     -7.364500      4.121085
  H      -3.510363     -7.891464      2.938132
  H      -7.714950     -5.630857      2.791035
  H      -6.795853     -6.494935      4.032664
  H      -5.887880     -5.516044      1.281620
  H      -5.909891     -7.200703      1.864194
  H      -2.685787     -4.111511      0.322328
  H      -4.449852     -4.256049      0.294165
  H      -2.392176     -5.843866      1.905359
  H      -3.557485     -6.488291      0.712343
  C      -4.355685     -0.974987      1.686760
  C      -3.223072     -2.003856      1.650314
  C      -1.986500     -1.529817      2.454522
  C      -0.834796     -2.480322      2.292407
  C      -0.644016     -3.529856      3.201135
  C       0.380304     -4.459748      3.023381
  C       1.231734     -4.359886      1.917254
  S       2.521744     -5.562287      1.682301
  C       3.940567     -4.777642      2.409248
  C       5.122400     -5.535327      2.452466
  C       6.275579     -4.997252      3.019855
  C       6.270557     -3.701244      3.545572
  C       5.095530     -2.949956      3.495923
  C       3.931880     -3.478960      2.933944
  C       1.049101     -3.320822      0.993947
  C       0.028989     -2.390399      1.189560
  C      -8.394120     -4.394158      5.159831
  C      -7.306498     -3.596054      4.436990
  C      -7.899184     -2.563706      3.427499
  C      -8.435756     -3.166914      2.163777
  C      -7.586341     -3.344950      1.058697
  C      -8.027597     -3.986304     -0.095028
  C      -9.338249     -4.477812     -0.164645
  S      -9.902868     -5.321533     -1.625301
  C      -9.115017     -6.909459     -1.480787
  C      -9.116838     -7.725358     -2.624298
  C      -8.545108     -8.995816     -2.576522
  C      -7.957272     -9.466485     -1.398419
  C      -7.955156     -8.651876     -0.263975
  C      -8.533080     -7.381647     -0.296496
  C     -10.208505     -4.278482      0.914061
  C      -9.759092     -3.620922      2.060632
  C      -4.606458     -4.894571      7.175051
  C      -3.234173     -5.160387      6.540642
  C      -2.196324     -4.140189      7.043959
  C      -0.743570     -4.451889      6.766361
  C      -0.230253     -5.759103      6.773508
  C       1.123546     -6.013501      6.565262
  C       2.019862     -4.951532      6.379606
  S       3.739056     -5.203576      6.021838
  C       4.250159     -6.448080      7.178298
  C       3.703737     -6.590239      8.462391
  C       4.212614     -7.555524      9.330813
  C       5.278604     -8.372782      8.942253
  C       5.830705     -8.221051      7.667897
  C       5.315985     -7.272399      6.783753
  C       1.526830     -3.640358      6.376979
  C       0.163350     -3.404828      6.551575
  H      -4.782909     -0.876703      2.693441
  H      -3.995377      0.015692      1.370126
  H      -5.166317     -1.275074      1.007917
  H      -2.893375     -2.070535      0.596531
  H      -2.275056     -1.457071      3.514251
  H      -1.704407     -0.525594      2.099728
  H      -1.299972     -3.620819      4.067657
  H       0.536162     -5.254545      3.754225
  H       5.131178     -6.550358      2.049338
  H       7.186354     -5.598516      3.052683
  H       7.173778     -3.284523      3.993124
  H       5.074743     -1.938987      3.907664
  H       3.017263     -2.886551      2.909922
  H       1.715927     -3.241973      0.133871
  H      -0.103100     -1.579009      0.468801
  H      -9.056093     -3.706927      5.706035
  H      -7.945492     -5.085916      5.887187
  H      -9.016874     -4.978749      4.468450
  H      -6.786232     -2.983904      5.188802
  H      -7.089416     -1.862411      3.177452
  H      -8.686263     -1.993647      3.946940
  H      -6.557572     -2.985358      1.119975
  H      -7.355822     -4.122484     -0.944288
  H      -9.561794     -7.358330     -3.551556
  H      -8.552144     -9.619104     -3.472635
  H      -7.504710    -10.458466     -1.366835
  H      -7.504183     -9.007716      0.664872
  H      -8.532195     -6.757471      0.597118
  H     -11.232521     -4.650016      0.853591
  H     -10.445157     -3.471621      2.897290
  H      -5.321876     -5.668628      6.864110
  H      -5.014658     -3.922614      6.862733
  H      -4.538518     -4.900572      8.273427
  H      -2.922843     -6.158621      6.899290
  H      -2.323214     -4.035378      8.137181
  H      -2.435003     -3.157607      6.608219
  H      -0.897950     -6.606565      6.937452
  H       1.490096     -7.040903      6.553514
  H       2.881481     -5.947421      8.778251
  H       3.777163     -7.661276     10.326420
  H       5.674604     -9.123200      9.627995
  H       6.660054     -8.855784      7.350193
  H       5.732921     -7.167360      5.779973
  H       2.215377     -2.806295      6.230859
  H      -0.207501     -2.377154      6.528880
  N      -4.225311     -2.289880      4.903293
  H      -4.434147     -1.362222      4.533638
  H      -4.266573     -2.227774      5.921355
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474366242259
  N      -3.645202     -3.351565      2.056762
  C      -3.562221     -4.318887      0.961931
  C      -3.407066     -5.729234      1.504472
  N      -4.348001     -5.949539      2.627566
  C      -5.741917     -6.150332      2.165872
  C      -6.715147     -5.714401      3.249598
  N      -6.270626     -4.440386      3.823959
  Mo     -4.341913     -4.033454      3.820390
  N      -3.314557     -5.230575      5.074874
  C      -2.821934     -6.466686      4.468757
  C      -3.881446     -7.031391      3.528381
  H      -2.597119     -7.225712      5.237724
  H      -1.875543     -6.302352      3.917736
  H      -4.744713     -7.363526      4.122087
  H      -3.509053     -7.890403      2.939587
  H      -7.714169     -5.631062      2.790991
  H      -6.795054     -6.494681      4.032957
  H      -5.886813     -5.516027      1.281911
  H      -5.908423     -7.200565      1.864864
  H      -2.684923     -4.110758      0.323195
  H      -4.448863     -4.256457      0.293981
  H      -2.391077     -5.842114      1.907120
  H      -3.555314     -6.487946      0.713795
  C      -4.357898     -0.974478      1.686752
  C      -3.224823     -2.002796      1.649620
  C      -1.987888     -1.527895      2.452830
  C      -0.836146     -2.478382      2.290885
  C      -0.644471     -3.526811      3.200716
  C       0.379539     -4.457045      3.023010
  C       1.229885     -4.358542      1.915903
  S       2.519336     -5.561519      1.680760
  C       3.938367     -4.777961      2.408454
  C       5.119899     -5.536132      2.451367
  C       6.273238     -4.998808      3.019141
  C       6.268667     -3.703093      3.545578
  C       5.093926     -2.951333      3.496264
  C       3.930123     -3.479567      2.933874
  C       1.046526     -3.320447      0.991670
  C       0.026613     -2.389759      1.187144
  C      -8.393723     -4.394683      5.160187
  C      -7.306534     -3.596113      4.437201
  C      -7.899836     -2.564076      3.427755
  C      -8.436392     -3.167656      2.164208
  C      -7.587044     -3.345654      1.059058
  C      -8.028203     -3.987435     -0.094449
  C      -9.338680     -4.479488     -0.163769
  S      -9.903246     -5.323769     -1.624126
  C      -9.112839     -6.910519     -1.480590
  C      -9.112713     -7.725508     -2.624740
  C      -8.539077     -8.995139     -2.577622
  C      -7.951205     -9.465820     -1.399548
  C      -7.950980     -8.652088     -0.264462
  C      -8.530871     -7.382748     -0.296320
  C     -10.208872     -4.280207      0.914990
  C      -9.759569     -3.622163      2.061332
  C      -4.606191     -4.891527      7.176064
  C      -3.234135     -5.158415      6.541640
  C      -2.195556     -4.138670      7.044485
  C      -0.743044     -4.451460      6.766817
  C      -0.230498     -5.758967      6.775019
  C       1.123065     -6.014361      6.566446
  C       2.019929     -4.953099      6.379387
  S       3.738784     -5.206465      6.020905
  C       4.249534     -6.450840      7.177671
  C       3.703885     -6.591740      8.462230
  C       4.212473     -7.556999      9.330849
  C       5.277426     -8.375473      8.942004
  C       5.828763     -8.225013      7.667169
  C       5.314298     -7.276390      6.782839
  C       1.527699     -3.641628      6.375861
  C       0.164431     -3.405137      6.550803
  H      -4.784699     -0.876588      2.693641
  H      -3.998196      0.016434      1.370161
  H      -5.168687     -1.274803      1.008210
  H      -2.895891     -2.069509      0.595605
  H      -2.275952     -1.454402      3.512638
  H      -1.706199     -0.523898      2.097080
  H      -1.299665     -3.616680      4.067926
  H       0.535986     -5.251113      3.754523
  H       5.128334     -6.550943      2.047679
  H       7.183775     -5.600444      3.051733
  H       7.172004     -3.286958      3.993438
  H       5.073514     -1.940578      3.908556
  H       3.015730     -2.886802      2.910078
  H       1.712614     -3.242556      0.130966
  H      -0.106088     -1.579220      0.465545
  H      -9.055922     -3.707729      5.706465
  H      -7.944711     -5.086241      5.887493
  H      -9.016300     -4.979532      4.468864
  H      -6.786440     -2.983743      5.188951
  H      -7.090401     -1.862485      3.177480
  H      -8.687037     -1.994284      3.947305
  H      -6.558397     -2.985688      1.120119
  H      -7.356493     -4.123578     -0.943767
  H      -9.557625     -7.358387     -3.551984
  H      -8.544619     -9.617732     -3.474228
  H      -7.497130    -10.457126     -1.368475
  H      -7.499987     -9.007954      0.664366
  H      -8.531477     -6.759264      0.597783
  H     -11.232734     -4.652209      0.854776
  H     -10.445576     -3.472939      2.898055
  H      -5.322000     -5.665438      6.865664
  H      -5.013992     -3.919576      6.863179
  H      -4.538110     -4.896906      8.274433
  H      -2.923391     -6.156721      6.900608
  H      -2.322298     -4.033207      8.137661
  H      -2.433564     -3.156140      6.608271
  H      -0.898620     -6.605874      6.940078
  H       1.488991     -7.041995      6.555530
  H       2.882466     -5.947952      8.778298
  H       3.777632     -7.661772     10.326825
  H       5.673219     -9.125858      9.627903
  H       6.657286     -8.860714      7.349248
  H       5.730621     -7.172336      5.778702
  H       2.216689     -2.808126      6.228637
  H      -0.205806     -2.377259      6.527335
  N      -4.225227     -2.288717      4.903315
  H      -4.435428     -1.361199      4.534081
  H      -4.263887     -2.226456      5.921462
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474366092625
  N      -3.646175     -3.351133      2.057160
  C      -3.561686     -4.319140      0.963027
  C      -3.405944     -5.728963      1.506688
  N      -4.347331     -5.949063      2.629425
  C      -5.741067     -6.150393      2.167403
  C      -6.714653     -5.714115      3.250663
  N      -6.270557     -4.439690      3.824390
  Mo     -4.341949     -4.032424      3.821340
  N      -3.315383     -5.229174      5.077104
  C      -2.821927     -6.465181      4.471485
  C      -3.880842     -7.030481      3.530795
  H      -2.597186     -7.223971      5.240702
  H      -1.875324     -6.300693      3.920899
  H      -4.744274     -7.362628      4.124244
  H      -3.507972     -7.889578      2.942440
  H      -7.713584     -5.631253      2.791773
  H      -6.794545     -6.493975      4.034439
  H      -5.885899     -5.516697      1.282998
  H      -5.907279     -7.200847      1.867017
  H      -2.684037     -4.110899      0.324812
  H      -4.447885     -4.257689      0.294396
  H      -2.390146     -5.840669      1.910144
  H      -3.553042     -6.488443      0.716534
  C      -4.360469     -0.974514      1.687335
  C      -3.226962     -2.002278      1.649109
  C      -1.989364     -1.526457      2.450883
  C      -0.837566     -2.476821      2.288629
  C      -0.644355     -3.524031      3.199576
  C       0.379370     -4.454504      3.021474
  C       1.228113     -4.357285      1.912988
  S       2.517365     -5.560341      1.676882
  C       3.936167     -4.778147      2.406449
  C       5.117236     -5.536990      2.450115
  C       6.270414     -5.000490      3.018989
  C       6.266126     -3.704970      3.545878
  C       5.091822     -2.952568      3.495930
  C       3.928193     -3.479946      2.932366
  C       1.043391     -3.320258      0.987841
  C       0.023591     -2.389487      1.183554
  C      -8.393503     -4.394385      5.160854
  C      -7.306664     -3.595622      4.437536
  C      -7.900436     -2.564097      3.427821
  C      -8.437118     -3.168324      2.164632
  C      -7.587806     -3.346909      1.059522
  C      -8.028994     -3.989275     -0.093622
  C      -9.339479     -4.481400     -0.162620
  S      -9.904366     -5.326109     -1.622616
  C      -9.110179     -6.911170     -1.481183
  C      -9.107444     -7.724460     -2.626507
  C      -8.531090     -8.992933     -2.580816
  C      -7.942986     -9.463989     -1.403029
  C      -7.945283     -8.651878     -0.266760
  C      -8.528006     -7.383821     -0.297180
  C     -10.209611     -4.281607      0.916085
  C      -9.760277     -3.622906      2.062057
  C      -4.606254     -4.888120      7.178350
  C      -3.234545     -5.156339      6.543768
  C      -2.194910     -4.137235      7.045897
  C      -0.742809     -4.451454      6.767646
  C      -0.231290     -5.759363      6.777241
  C       1.121852     -6.016136      6.567731
  C       2.019395     -4.955847      6.378263
  S       3.737633     -5.211096      6.018138
  C       4.248693     -6.454124      7.176225
  C       3.704530     -6.592442      8.461696
  C       4.213372     -7.556709      9.331272
  C       5.277131     -8.376735      8.942448
  C       5.827008     -8.228861      7.666677
  C       5.312247     -7.281246      6.781433
  C       1.528242     -3.643998      6.373534
  C       0.165320     -3.406180      6.549449
  H      -4.786436     -0.877010      2.694609
  H      -4.001478      0.016617      1.370628
  H      -5.171669     -1.275081      1.009398
  H      -2.899206     -2.069110      0.594740
  H      -2.276647     -1.452358      3.510861
  H      -1.708307     -0.522636      2.094149
  H      -1.298328     -3.612710      4.067835
  H       0.536834     -5.247827      3.753579
  H       5.125428     -6.551691      2.046165
  H       7.180594     -5.602637      3.052156
  H       7.169326     -3.289490      3.994631
  H       5.071630     -1.941965      3.908596
  H       3.014148     -2.886676      2.907988
  H       1.708337     -3.243290      0.126155
  H      -0.110265     -1.579922      0.461079
  H      -9.055874     -3.707524      5.707045
  H      -7.944157     -5.085613      5.888268
  H      -9.015925     -4.979588      4.469685
  H      -6.786723     -2.982876      5.189082
  H      -7.091171     -1.862485      3.177082
  H      -8.687586     -1.994198      3.947332
  H      -6.559154     -2.986930      1.120371
  H      -7.357355     -4.125822     -0.942932
  H      -9.552399     -7.356895     -3.553552
  H      -8.534613     -9.614232     -3.478324
  H      -7.486739    -10.454331     -1.373066
  H      -7.494114     -9.008091      0.661847
  H      -8.530640     -6.761613      0.597812
  H     -11.233445     -4.653728      0.856158
  H     -10.446260     -3.473276      2.898730
  H      -5.322548     -5.661806      6.868496
  H      -5.013587     -3.916141      6.864914
  H      -4.537944     -4.892924      8.276708
  H      -2.924550     -6.154758      6.903081
  H      -2.321177     -4.030968      8.139046
  H      -2.432173     -3.154749      6.609182
  H      -0.899902     -6.605508      6.944198
  H       1.486944     -7.044076      6.557959
  H       2.884073     -5.947408      8.777725
  H       3.779676     -7.659457     10.327956
  H       5.673133     -9.126322      9.629100
  H       6.654580     -8.865811      7.348784
  H       5.727429     -7.179228      5.776617
  H       2.217774     -2.811291      6.224373
  H      -0.204113     -2.378043      6.524895
  N      -4.224688     -2.287536      4.903856
  H      -4.436720     -1.360250      4.535073
  H      -4.259585     -2.224848      5.922096
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474366531866
  N      -3.646011     -3.351455      2.057251
  C      -3.561518     -4.319509      0.963158
  C      -3.406108     -5.729330      1.506926
  N      -4.347625     -5.949178      2.629595
  C      -5.741368     -6.150266      2.167486
  C      -6.714929     -5.713778      3.250674
  N      -6.270676     -4.439364      3.824325
  Mo     -4.341973     -4.032503      3.821406
  N      -3.315641     -5.229312      5.077295
  C      -2.822476     -6.465515      4.471830
  C      -3.881428     -7.030630      3.531073
  H      -2.598026     -7.224307      5.241132
  H      -1.875748     -6.301350      3.921360
  H      -4.744978     -7.362574      4.124468
  H      -3.508683     -7.889836      2.942799
  H      -7.713844     -5.630836      2.791758
  H      -6.794932     -6.493566      4.034510
  H      -5.886025     -5.516585      1.283040
  H      -5.907762     -7.200702      1.867129
  H      -2.683706     -4.111462      0.325100
  H      -4.447597     -4.257900      0.294389
  H      -2.390366     -5.841177      1.910485
  H      -3.553249     -6.488847      0.716819
  C      -4.360231     -0.974808      1.687315
  C      -3.226771     -2.002614      1.649129
  C      -1.989143     -1.526864      2.450919
  C      -0.837283     -2.477096      2.288388
  C      -0.644017     -3.524647      3.198948
  C       0.379852     -4.454909      3.020582
  C       1.228716     -4.357095      1.912245
  S       2.518435     -5.559575      1.675655
  C       3.936862     -4.777245      2.405808
  C       5.118207     -5.535670      2.449202
  C       6.271167     -4.998990      3.018345
  C       6.266370     -3.703716      3.545842
  C       5.091778     -2.951748      3.496228
  C       3.928380     -3.479295      2.932344
  C       1.043914     -3.319747      0.987465
  C       0.023954     -2.389213      1.183418
  C      -8.393533     -4.393711      5.160919
  C      -7.306690     -3.595127      4.437414
  C      -7.900461     -2.563713      3.427592
  C      -8.437253     -3.168107      2.164531
  C      -7.588016     -3.346779      1.059373
  C      -8.029252     -3.989297     -0.093659
  C      -9.339708     -4.481538     -0.162473
  S      -9.904675     -5.326484     -1.622291
  C      -9.110148     -6.911384     -1.480873
  C      -9.107262     -7.724677     -2.626188
  C      -8.530659     -8.993042     -2.580474
  C      -7.942459     -9.463959     -1.402682
  C      -7.944900     -8.651829     -0.266422
  C      -8.527869     -7.383889     -0.296861
  C     -10.209761     -4.281684      0.916277
  C      -9.760382     -3.622795      2.062131
  C      -4.606496     -4.887877      7.178466
  C      -3.234808     -5.156348      6.543954
  C      -2.195029     -4.137385      7.046043
  C      -0.743007     -4.451726      6.767558
  C      -0.231628     -5.759701      6.777305
  C       1.121455     -6.016652      6.567719
  C       2.019104     -4.956482      6.378017
  S       3.737268     -5.212057      6.017796
  C       4.248317     -6.454784      7.176194
  C       3.703961     -6.593085      8.461584
  C       4.212837     -7.557178      9.331341
  C       5.276787     -8.377070      8.942779
  C       5.826842     -8.229234      7.667076
  C       5.312078     -7.281783      6.781670
  C       1.528089     -3.644590      6.373050
  C       0.165195     -3.406593      6.549039
  H      -4.786212     -0.877283      2.694577
  H      -4.001202      0.016308      1.370603
  H      -5.171420     -1.275364      1.009360
  H      -2.899021     -2.069516      0.594763
  H      -2.276434     -1.453045      3.510920
  H      -1.708164     -0.522942      2.094415
  H      -1.298000     -3.613661      4.067167
  H       0.537337     -5.248519      3.752374
  H       5.126760     -6.550221      2.044875
  H       7.181572     -5.600809      3.051275
  H       7.169396     -3.288113      3.994826
  H       5.071153     -1.941363      3.909406
  H       3.014113     -2.886353      2.908223
  H       1.708961     -3.242341      0.125897
  H      -0.109982     -1.579391      0.461244
  H      -9.055840     -3.706730      5.707034
  H      -7.944182     -5.084845      5.888419
  H      -9.016016     -4.978989      4.469870
  H      -6.786655     -2.982314      5.188845
  H      -7.091162     -1.862203      3.176679
  H      -8.687515     -1.993657      3.947071
  H      -6.559385     -2.986719      1.120108
  H      -7.357681     -4.125907     -0.943012
  H      -9.552279     -7.357213     -3.553241
  H      -8.534066     -9.614355     -3.477974
  H      -7.486018    -10.454212     -1.372708
  H      -7.493647     -9.007950      0.662180
  H      -8.530628     -6.761662      0.598118
  H     -11.233557     -4.653936      0.856509
  H     -10.446298     -3.473158      2.898855
  H      -5.322894     -5.661450      6.868564
  H      -5.013659     -3.915834      6.865013
  H      -4.538235     -4.892721      8.276826
  H      -2.924959     -6.154776      6.903373
  H      -2.321148     -4.031216      8.139217
  H      -2.432256     -3.154828      6.609477
  H      -0.900305     -6.605747      6.944501
  H       1.486463     -7.044627      6.558108
  H       2.883339     -5.948165      8.777412
  H       3.778981     -7.659888     10.327961
  H       5.672793     -9.126520      9.629579
  H       6.654569     -8.866084      7.349388
  H       5.727433     -7.179795      5.776924
  H       2.217710     -2.811994      6.223683
  H      -0.204143     -2.378424      6.524320
  N      -4.224440     -2.287629      4.903953
  H      -4.436160     -1.360316      4.535075
  H      -4.259287     -2.224813      5.922185
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474366994086
  N      -3.645732     -3.353138      2.058195
  C      -3.561595     -4.321194      0.964079
  C      -3.407452     -5.731119      1.507950
  N      -4.349268     -5.950161      2.630501
  C      -5.743096     -6.150308      2.168222
  C      -6.716469     -5.713137      3.251272
  N      -6.271543     -4.438857      3.824710
  Mo     -4.342501     -4.033482      3.822188
  N      -3.316931     -5.230733      5.078246
  C      -2.824803     -6.467517      4.473095
  C      -3.883982     -7.031858      3.532141
  H      -2.601287     -7.226411      5.242578
  H      -1.877725     -6.304382      3.922937
  H      -4.747864     -7.363199      4.125391
  H      -3.511715     -7.891348      2.943983
  H      -7.715336     -5.629818      2.792328
  H      -6.796862     -6.492735      4.035259
  H      -5.887196     -5.516573      1.283722
  H      -5.910187     -7.200640      1.867875
  H      -2.683328     -4.113837      0.326421
  H      -4.447383     -4.258819      0.295012
  H      -2.391855     -5.843724      1.911665
  H      -3.555025     -6.490594      0.717885
  C      -4.358897     -0.976107      1.688481
  C      -3.225949     -2.004440      1.650049
  C      -1.987966     -1.529497      2.451803
  C      -0.836133     -2.479524      2.287942
  C      -0.642990     -3.528636      3.196758
  C       0.381189     -4.458330      3.017210
  C       1.230573     -4.358276      1.909473
  S       2.521522     -5.559161      1.671211
  C       3.938923     -4.776736      2.403268
  C       5.120595     -5.534627      2.447025
  C       6.272934     -4.997721      3.017203
  C       6.267164     -3.702779      3.545514
  C       5.092226     -2.951378      3.495650
  C       3.929482     -3.479123      2.930604
  C       1.045772     -3.319462      0.986314
  C       0.025454     -2.389572      1.183393
  C      -8.394236     -4.391851      5.161499
  C      -7.307133     -3.593969      4.437620
  C      -7.900475     -2.562582      3.427542
  C      -8.437627     -3.167056      2.164669
  C      -7.588501     -3.346268      1.059496
  C      -8.030021     -3.988811     -0.093397
  C      -9.340671     -4.480600     -0.162038
  S      -9.906176     -5.325460     -1.621681
  C      -9.110569     -6.909923     -1.481422
  C      -9.107093     -7.722359     -2.627329
  C      -8.529689     -8.990402     -2.582474
  C      -7.941263     -9.461769     -1.404984
  C      -7.944297     -8.650460     -0.268130
  C      -8.528088     -7.382885     -0.297694
  C     -10.210576     -4.280269      0.916732
  C      -9.760905     -3.621302      2.062442
  C      -4.607537     -4.888616      7.179488
  C      -3.235989     -5.157655      6.544907
  C      -2.195733     -4.139217      7.046974
  C      -0.744002     -4.453552      6.767088
  C      -0.232730     -5.761603      6.776573
  C       1.120159     -6.018663      6.566024
  C       2.017752     -4.958547      6.375567
  S       3.735662     -5.214546      6.014375
  C       4.248280     -6.453963      7.175589
  C       3.703017     -6.591382      8.460685
  C       4.213240     -7.552901      9.332524
  C       5.279328     -8.371104      8.946341
  C       5.830259     -8.224144      7.670899
  C       5.314278     -7.279272      6.783486
  C       1.526821     -3.646650      6.370625
  C       0.164047     -3.408536      6.547561
  H      -4.784701     -0.878466      2.695806
  H      -3.999458      0.014864      1.371782
  H      -5.170313     -1.276250      1.010609
  H      -2.898390     -2.071475      0.595635
  H      -2.275035     -1.456783      3.511948
  H      -1.707046     -0.525222      2.096264
  H      -1.297129     -3.619064      4.064710
  H       0.538519     -5.253211      3.747663
  H       5.129816     -6.549005      2.042273
  H       7.183613     -5.599112      3.050360
  H       7.169698     -3.287036      3.995350
  H       5.070757     -1.941297      3.909518
  H       3.014977     -2.886561      2.906196
  H       1.711193     -3.240426      0.125197
  H      -0.108517     -1.578570      0.462553
  H      -9.056246     -3.704421      5.707411
  H      -7.945092     -5.082895      5.889214
  H      -9.016983     -4.977136      4.470692
  H      -6.786722     -2.981174      5.188812
  H      -7.090832     -1.861561      3.176368
  H      -8.687159     -1.991923      3.946920
  H      -6.559725     -2.986601      1.120163
  H      -7.358559     -4.125813     -0.942772
  H      -9.552229     -7.354501     -3.554164
  H      -8.532633     -9.611068     -3.480424
  H      -7.484176    -10.451744     -1.375688
  H      -7.492862     -9.006989      0.660227
  H      -8.531386     -6.761308      0.597735
  H     -11.234479     -4.652253      0.857147
  H     -10.446725     -3.471328      2.899183
  H      -5.324297     -5.661762      6.869343
  H      -5.014233     -3.916295      6.866299
  H      -4.539284     -4.893852      8.277849
  H      -2.926525     -6.156185      6.904386
  H      -2.321015     -4.034008      8.140337
  H      -2.433165     -3.156232      6.611499
  H      -0.901350     -6.607572      6.944399
  H       1.485173     -7.046638      6.556301
  H       2.880660     -5.947784      8.774678
  H       3.778630     -7.654885     10.328891
  H       5.676312     -9.118540      9.634766
  H       6.659698     -8.859688      7.355064
  H       5.730486     -7.177983      5.779021
  H       2.216418     -2.814149      6.220656
  H      -0.205278     -2.380362      6.522858
  N      -4.224090     -2.288734      4.904958
  H      -4.434303     -1.361223      4.535723
  H      -4.259118     -2.225570      5.923156
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474367050338
  N      -3.645541     -3.354092      2.058793
  C      -3.561488     -4.322201      0.964709
  C      -3.408140     -5.732186      1.508665
  N      -4.350155     -5.950705      2.631146
  C      -5.744028     -6.150351      2.168760
  C      -6.717295     -5.712787      3.251738
  N      -6.272026     -4.438517      3.824954
  Mo     -4.342797     -4.033992      3.822712
  N      -3.317677     -5.231440      5.078956
  C      -2.826109     -6.468561      4.474010
  C      -3.885378     -7.032504      3.532928
  H      -2.603162     -7.227502      5.243617
  H      -1.878810     -6.306018      3.924058
  H      -4.749452     -7.363542      4.126068
  H      -3.513320     -7.892154      2.944866
  H      -7.716160     -5.629343      2.792814
  H      -6.797833     -6.492238      4.035859
  H      -5.887818     -5.516576      1.284240
  H      -5.911483     -7.200624      1.868413
  H      -2.682908     -4.115251      0.327349
  H      -4.447048     -4.259416      0.295387
  H      -2.392635     -5.845303      1.912470
  H      -3.556010     -6.491633      0.718630
  C      -4.358114     -0.976834      1.689283
  C      -3.225463     -2.005475      1.650614
  C      -1.987248     -1.530980      2.452268
  C      -0.835372     -2.480789      2.287486
  C      -0.642253     -3.530960      3.195093
  C       0.382189     -4.460214      3.014701
  C       1.231873     -4.358602      1.907338
  S       2.523527     -5.558522      1.667996
  C       3.940296     -4.776109      2.401291
  C       5.122238     -5.533587      2.444920
  C       6.274172     -4.996656      3.015887
  C       6.267714     -3.702105      3.545165
  C       5.092501     -2.951123      3.495455
  C       3.930167     -3.478891      2.929582
  C       1.047009     -3.318782      0.985317
  C       0.026428     -2.389372      1.183224
  C      -8.394661     -4.390553      5.161767
  C      -7.307367     -3.593157      4.437645
  C      -7.900450     -2.561884      3.427304
  C      -8.437884     -3.166508      2.164624
  C      -7.588895     -3.346249      1.059422
  C      -8.030699     -3.988914     -0.093287
  C      -9.341511     -4.480325     -0.161709
  S      -9.907477     -5.325271     -1.621109
  C      -9.110790     -6.909254     -1.481598
  C      -9.106700     -7.721178     -2.627862
  C      -8.528556     -8.988905     -2.583486
  C      -7.939969     -9.460421     -1.406140
  C      -7.943610     -8.649613     -0.268929
  C      -8.528171     -7.382385     -0.297999
  C     -10.211261     -4.279481      0.917086
  C      -9.761302     -3.620368      2.062603
  C      -4.608432     -4.888727      7.180015
  C      -3.236908     -5.158333      6.545622
  C      -2.196297     -4.140382      7.047903
  C      -0.744781     -4.454769      6.767058
  C      -0.233626     -5.762877      6.776609
  C       1.119115     -6.020090      6.565393
  C       2.016688     -4.960084      6.374182
  S       3.734382     -5.216526      6.012251
  C       4.247964     -6.453865      7.175252
  C       3.702330     -6.590571      8.460261
  C       4.213365     -7.550534      9.333360
  C       5.280567     -8.367903      8.948521
  C       5.831849     -8.221638      7.673143
  C       5.315142     -7.278325      6.784516
  C       1.525856     -3.648165      6.369004
  C       0.163181     -3.409882      6.546609
  H      -4.783717     -0.879083      2.696676
  H      -3.998453      0.014034      1.372525
  H      -5.169741     -1.276739      1.011557
  H      -2.898097     -2.072562      0.596145
  H      -2.274097     -1.458969      3.512528
  H      -1.706439     -0.526463      2.097332
  H      -1.296501     -3.622458      4.062853
  H       0.539481     -5.255939      3.744247
  H       5.131951     -6.547684      2.039480
  H       7.185075     -5.597713      3.048908
  H       7.169935     -3.286356      3.995634
  H       5.070458     -1.941378      3.910118
  H       3.015450     -2.886651      2.905275
  H       1.712645     -3.238608      0.124452
  H      -0.107593     -1.577550      0.463322
  H      -9.056486     -3.702802      5.707497
  H      -7.945679     -5.081509      5.889665
  H      -9.017568     -4.975869      4.471131
  H      -6.786728     -2.980315      5.188639
  H      -7.090603     -1.861186      3.175890
  H      -8.686913     -1.990815      3.946570
  H      -6.560002     -2.986871      1.119934
  H      -7.359351     -4.126297     -0.942689
  H      -9.551923     -7.353171     -3.554594
  H      -8.531023     -9.609179     -3.481708
  H      -7.482277    -10.450128     -1.377228
  H      -7.492060     -9.006295      0.659314
  H      -8.531979     -6.761193      0.597701
  H     -11.235272     -4.651202      0.857696
  H     -10.447015     -3.470011      2.899362
  H      -5.325440     -5.661608      6.869781
  H      -5.014714     -3.916258      6.866761
  H      -4.540338     -4.894006      8.278386
  H      -2.927886     -6.156963      6.905219
  H      -2.321008     -4.036173      8.141431
  H      -2.433790     -3.156966      6.613462
  H      -0.902252     -6.608723      6.945053
  H       1.484095     -7.048080      6.555772
  H       2.879072     -5.947636      8.773241
  H       3.778444     -7.651939     10.329653
  H       5.678137     -9.114135      9.637914
  H       6.662187     -8.856520      7.358341
  H       5.731746     -7.177594      5.780159
  H       2.215450     -2.815777      6.218426
  H      -0.206099     -2.381693      6.521763
  N      -4.223906     -2.289342      4.905610
  H      -4.433046     -1.361671      4.536194
  H      -4.258429     -2.225941      5.923797
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474367441878
  N      -3.645654     -3.355190      2.059681
  C      -3.561804     -4.323362      0.965637
  C      -3.409396     -5.733426      1.509655
  N      -4.351580     -5.951314      2.632113
  C      -5.745521     -6.150341      2.169645
  C      -6.718623     -5.712311      3.252572
  N      -6.272878     -4.438116      3.825574
  Mo     -4.343440     -4.034564      3.823572
  N      -3.318839     -5.232311      5.079992
  C      -2.827916     -6.469765      4.475182
  C      -3.887350     -7.033249      3.534014
  H      -2.605534     -7.228775      5.244885
  H      -1.880434     -6.307838      3.925388
  H      -4.751612     -7.363954      4.127064
  H      -3.515558     -7.893070      2.946033
  H      -7.717485     -5.628639      2.793685
  H      -6.799360     -6.491626      4.036809
  H      -5.888969     -5.516476      1.285133
  H      -5.913430     -7.200532      1.869271
  H      -2.682914     -4.116906      0.328546
  H      -4.447149     -4.260086      0.296080
  H      -2.393977     -5.847239      1.913475
  H      -3.557742     -6.492801      0.719643
  C      -4.357116     -0.977517      1.690581
  C      -3.225015     -2.006745      1.651483
  C      -1.986349     -1.533023      2.452882
  C      -0.834573     -2.482751      2.286877
  C      -0.641605     -3.534259      3.192977
  C       0.383021     -4.463116      3.011490
  C       1.233057     -4.359717      1.904551
  S       2.525299     -5.558777      1.664021
  C       3.941561     -4.776548      2.398503
  C       5.123550     -5.533945      2.442397
  C       6.275135     -4.997173      3.014220
  C       6.268272     -3.702872      3.544107
  C       5.093023     -2.951968      3.494112
  C       3.931036     -3.479573      2.927371
  C       1.048227     -3.318634      0.983949
  C       0.027471     -2.389661      1.182936
  C      -8.395400     -4.389057      5.162494
  C      -7.307874     -3.592216      4.438117
  C      -7.900670     -2.561012      3.427552
  C      -8.438370     -3.165753      2.165042
  C      -7.589540     -3.345985      1.059787
  C      -8.031638     -3.988782     -0.092734
  C      -9.342574     -4.479912     -0.160896
  S      -9.909023     -5.324990     -1.620025
  C      -9.110189     -6.908024     -1.482000
  C      -9.104509     -7.718706     -2.629131
  C      -8.524783     -8.985752     -2.585838
  C      -7.936139     -9.457770     -1.408726
  C      -7.941336     -8.648182     -0.270647
  C      -8.527526     -7.381689     -0.298628
  C     -10.212152     -4.278582      0.917943
  C      -9.761915     -3.619274      2.063243
  C      -4.609860     -4.889084      7.180838
  C      -3.238367     -5.159375      6.546667
  C      -2.197274     -4.142155      7.049448
  C      -0.746062     -4.456514      6.767124
  C      -0.234930     -5.764639      6.776890
  C       1.117600     -6.021956      6.564527
  C       2.014985     -4.962038      6.371890
  S       3.732364     -5.218924      6.008692
  C       4.247629     -6.453010      7.174412
  C       3.701818     -6.588228      8.459496
  C       4.214208     -7.545678      9.334576
  C       5.282875     -8.362007      8.951637
  C       5.834314     -8.217190      7.676154
  C       5.316348     -7.276406      6.785604
  C       1.524150     -3.650138      6.366328
  C       0.161629     -3.411740      6.545091
  H      -4.782293     -0.879487      2.698122
  H      -3.997033      0.013140      1.373638
  H      -5.169177     -1.276998      1.013185
  H      -2.898009     -2.073898      0.596907
  H      -2.272763     -1.461786      3.513317
  H      -1.705544     -0.528261      2.098641
  H      -1.295958     -3.627025      4.060519
  H       0.540193     -5.259881      3.739928
  H       5.133546     -6.547855      2.036500
  H       7.186077     -5.598161      3.047441
  H       7.170213     -3.287262      3.995260
  H       5.070654     -1.942434      3.909263
  H       3.016290     -2.887394      2.902823
  H       1.714094     -3.237143      0.123389
  H      -0.106492     -1.576792      0.464209
  H      -9.056947     -3.700946      5.708111
  H      -7.946619     -5.080007      5.890525
  H      -9.018565     -4.974308      4.472035
  H      -6.786932     -2.979373      5.188897
  H      -7.090624     -1.860612      3.175947
  H      -8.686941     -1.989586      3.946718
  H      -6.560552     -2.986826      1.120101
  H      -7.360411     -4.126508     -0.942177
  H      -9.549719     -7.350246     -3.555687
  H      -8.526025     -9.605062     -3.484727
  H      -7.477180    -10.446914     -1.380660
  H      -7.489761     -9.005294      0.657419
  H      -8.532586     -6.761457      0.597728
  H     -11.236249     -4.650108      0.858788
  H     -10.447500     -3.468578      2.900047
  H      -5.327198     -5.661618      6.870493
  H      -5.015618     -3.916412      6.867537
  H      -4.541961     -4.894425      8.279223
  H      -2.929957     -6.158198      6.906275
  H      -2.321148     -4.039634      8.143238
  H      -2.434886     -3.158050      6.616688
  H      -0.903455     -6.610345      6.946464
  H       1.482628     -7.049935      6.555163
  H       2.877384     -5.946110      8.771045
  H       3.779129     -7.645915     10.330919
  H       5.681452     -9.106295      9.642545
  H       6.665831     -8.851248      7.362802
  H       5.733223     -7.176829      5.781246
  H       2.213611     -2.817848      6.214622
  H      -0.207701     -2.383579      6.519967
  N      -4.223976     -2.290080      4.906627
  H      -4.431552     -1.362129      4.537069
  H      -4.257420     -2.226414      5.924818
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474367642212
  N      -3.645664     -3.356078      2.060515
  C      -3.561835     -4.324398      0.966601
  C      -3.410118     -5.734488      1.510761
  N      -4.352437     -5.951832      2.633219
  C      -5.746396     -6.150557      2.170659
  C      -6.719446     -5.712128      3.253466
  N      -6.273452     -4.437883      3.826144
  Mo     -4.343895     -4.034939      3.824443
  N      -3.319687     -5.232733      5.081201
  C      -2.829069     -6.470390      4.476536
  C      -3.888548     -7.033740      3.535336
  H      -2.606967     -7.229376      5.246344
  H      -1.881492     -6.308792      3.926830
  H      -4.752937     -7.364238      4.128315
  H      -3.516837     -7.893706      2.947512
  H      -7.718297     -5.628403      2.794575
  H      -6.800309     -6.491251      4.037883
  H      -5.889609     -5.516705      1.286101
  H      -5.914538     -7.200725      1.870346
  H      -2.682696     -4.118318      0.329731
  H      -4.446983     -4.260872      0.296805
  H      -2.394762     -5.848841      1.914576
  H      -3.558859     -6.493844      0.720807
  C      -4.356237     -0.978077      1.691720
  C      -3.224593     -2.007789      1.652252
  C      -1.985551     -1.534667      2.453400
  C      -0.833804     -2.484255      2.286314
  C      -0.640931     -3.536955      3.191056
  C       0.383923     -4.465385      3.008598
  C       1.234275     -4.360354      1.902041
  S       2.527026     -5.558671      1.660558
  C       3.942831     -4.776582      2.396083
  C       5.124879     -5.533879      2.440180
  C       6.276123     -4.997263      3.012843
  C       6.268850     -3.703220      3.543356
  C       5.093561     -2.952402      3.493107
  C       3.931910     -3.479850      2.925536
  C       1.049417     -3.318161      0.982709
  C       0.028459     -2.389630      1.182670
  C      -8.396099     -4.387786      5.162824
  C      -7.308254     -3.591481      4.438341
  C      -7.900637     -2.560384      3.427419
  C      -8.438517     -3.165296      2.165068
  C      -7.589743     -3.346241      1.059885
  C      -8.032116     -3.989145     -0.092469
  C      -9.343273     -4.479701     -0.160533
  S      -9.910173     -5.324796     -1.619473
  C      -9.109687     -6.907089     -1.482552
  C      -9.102820     -7.716929     -2.630265
  C      -8.521979     -8.983492     -2.587661
  C      -7.933330     -9.455810     -1.410676
  C      -7.939665     -8.647037     -0.272015
  C      -8.527035     -7.381084     -0.299300
  C     -10.212778     -4.277677      0.918232
  C      -9.762270     -3.618227      2.063345
  C      -4.611607     -4.889070      7.181459
  C      -3.239976     -5.160081      6.547905
  C      -2.198518     -4.143674      7.051648
  C      -0.747579     -4.457913      6.767918
  C      -0.236341     -5.766003      6.778497
  C       1.115975     -6.023409      6.564986
  C       2.013055     -4.963587      6.370332
  S       3.730087     -5.220841      6.005695
  C       4.246968     -6.452476      7.173305
  C       3.701859     -6.586163      8.458839
  C       4.215534     -7.541748      9.335215
  C       5.284762     -8.357723      8.953111
  C       5.835500     -8.214394      7.677153
  C       5.316300     -7.275490      6.785351
  C       1.522097     -3.651752      6.363834
  C       0.159722     -3.413272      6.543765
  H      -4.780949     -0.879679      2.699414
  H      -3.995824      0.012359      1.374463
  H      -5.168741     -1.277276      1.014730
  H      -2.897914     -2.074993      0.597579
  H      -2.271558     -1.464101      3.513997
  H      -1.704798     -0.529674      2.099767
  H      -1.295364     -3.630922      4.058403
  H       0.541046     -5.263044      3.736069
  H       5.135173     -6.547587      2.033787
  H       7.187109     -5.598175      3.046236
  H       7.170518     -3.287743      3.995179
  H       5.070892     -1.943076      3.908743
  H       3.017109     -2.887765      2.900818
  H       1.715453     -3.235460      0.122397
  H      -0.105480     -1.575832      0.464990
  H      -9.057455     -3.699320      5.708228
  H      -7.947623     -5.078716      5.891062
  H      -9.019416     -4.972986      4.472462
  H      -6.787155     -2.978591      5.188968
  H      -7.090340     -1.860330      3.175652
  H      -8.686748     -1.988538      3.946363
  H      -6.560599     -2.987499      1.120100
  H      -7.360928     -4.127385     -0.941860
  H      -9.547965     -7.348165     -3.556732
  H      -8.522298     -9.602152     -3.486997
  H      -7.473461    -10.444547     -1.383156
  H      -7.488097     -9.004401      0.655959
  H      -8.532998     -6.761469      0.597484
  H     -11.237042     -4.648759      0.859172
  H     -10.447814     -3.466962      2.900082
  H      -5.329182     -5.661315      6.870940
  H      -5.016772     -3.916238      6.867874
  H      -4.544178     -4.894306      8.279875
  H      -2.932303     -6.159130      6.907550
  H      -2.321710     -4.043239      8.145714
  H      -2.436184     -3.158746      6.620862
  H      -0.904689     -6.611538      6.949678
  H       1.481124     -7.051354      6.556344
  H       2.876986     -5.944323      8.769792
  H       3.780993     -7.640792     10.331911
  H       5.684316     -9.100571      9.645002
  H       6.667478     -8.848157      7.364417
  H       5.732726     -7.177092      5.780691
  H       2.211330     -2.819567      6.210530
  H      -0.209747     -2.385182      6.517947
  N      -4.224201     -2.290586      4.907542
  H      -4.430273     -1.362351      4.537906
  H      -4.256023     -2.226636      5.925745
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474367470278
  N      -3.646056     -3.356576      2.061256
  C      -3.562467     -4.324993      0.967420
  C      -3.411156     -5.735106      1.511630
  N      -4.353385     -5.952057      2.634251
  C      -5.747400     -6.150647      2.171778
  C      -6.720342     -5.711900      3.254544
  N      -6.274126     -4.437631      3.826961
  Mo     -4.344511     -4.035029      3.825298
  N      -3.320456     -5.232829      5.082248
  C      -2.829940     -6.470509      4.477526
  C      -3.889555     -7.033900      3.536489
  H      -2.607698     -7.229456      5.247326
  H      -1.882464     -6.308923      3.927667
  H      -4.753934     -7.364281      4.129547
  H      -3.517930     -7.893964      2.948750
  H      -7.719207     -5.628117      2.795687
  H      -6.801271     -6.490880      4.039101
  H      -5.890546     -5.516856      1.287166
  H      -5.915696     -7.200820      1.871580
  H      -2.683282     -4.119186      0.330526
  H      -4.447604     -4.261286      0.297622
  H      -2.395771     -5.849905      1.915231
  H      -3.560375     -6.494418      0.721722
  C      -4.355497     -0.978163      1.692816
  C      -3.224424     -2.008486      1.652962
  C      -1.984919     -1.536079      2.453813
  C      -0.833385     -2.485777      2.285788
  C      -0.640750     -3.539469      3.189431
  C       0.384103     -4.467750      3.006151
  C       1.234678     -4.361598      1.899858
  S       2.527535     -5.559647      1.657611
  C       3.943252     -4.777908      2.393692
  C       5.125047     -5.535566      2.438386
  C       6.276185     -4.999272      3.011566
  C       6.269057     -3.705191      3.541986
  C       5.094039     -2.953996      3.491090
  C       3.932490     -3.481122      2.923016
  C       1.049958     -3.318477      0.981556
  C       0.029031     -2.390096      1.182351
  C      -8.396790     -4.386882      5.163586
  C      -7.308760     -3.590911      4.439021
  C      -7.900948     -2.559877      3.427929
  C      -8.438849     -3.164906      2.165641
  C      -7.590092     -3.346087      1.060479
  C      -8.032528     -3.989101     -0.091791
  C      -9.343703     -4.479622     -0.159761
  S      -9.910753     -5.324826     -1.618583
  C      -9.108044     -6.906122     -1.483074
  C      -9.099195     -7.714602     -2.631722
  C      -8.516692     -8.980440     -2.590152
  C      -7.928297     -9.453331     -1.413278
  C      -7.936567     -8.645891     -0.273677
  C      -8.525644     -7.380721     -0.299931
  C     -10.213188     -4.277377      0.918978
  C      -9.762637     -3.617742      2.063971
  C      -4.613450     -4.889266      7.181911
  C      -3.241626     -5.160731      6.548992
  C      -2.199946     -4.145098      7.053958
  C      -0.749232     -4.459065      6.768921
  C      -0.237700     -5.767049      6.780723
  C       1.114408     -6.024448      6.566038
  C       2.011026     -4.964669      6.368915
  S       3.727711     -5.222111      6.002746
  C       4.246318     -6.451402      7.172066
  C       3.702417     -6.583187      8.458301
  C       4.217435     -7.536947      9.335886
  C       5.286816     -8.352948      8.954271
  C       5.836350     -8.211488      7.677584
  C       5.315817     -7.274437      6.784611
  C       1.519779     -3.652970      6.361149
  C       0.157535     -3.414524      6.542276
  H      -4.779644     -0.879284      2.700698
  H      -3.994676      0.011996      1.375151
  H      -5.168527     -1.277043      1.016318
  H      -2.898090     -2.075748      0.598185
  H      -2.270492     -1.465973      3.514563
  H      -1.704048     -0.530961      2.100626
  H      -1.295237     -3.634307      4.056639
  H       0.541069     -5.266150      3.732845
  H       5.135216     -6.549299      2.032060
  H       7.186962     -5.600475      3.045457
  H       7.170632     -3.289971      3.994236
  H       5.071514     -1.944628      3.906630
  H       3.017883     -2.888762      2.897813
  H       1.716096     -3.234924      0.121402
  H      -0.104748     -1.575525      0.465524
  H      -9.057945     -3.698198      5.708961
  H      -7.948496     -5.077879      5.891876
  H      -9.020294     -4.971962      4.473290
  H      -6.787534     -2.978004      5.189539
  H      -7.090559     -1.859943      3.176122
  H      -8.687038     -1.987895      3.946756
  H      -6.560931     -2.987359      1.120611
  H      -7.361354     -4.127488     -0.941170
  H      -9.544080     -7.345316     -3.558102
  H      -8.515472     -9.598047     -3.490210
  H      -7.467113    -10.441476     -1.386567
  H      -7.485219     -9.003728      0.654221
  H      -8.533133     -6.762148      0.597562
  H     -11.237464     -4.648445      0.860008
  H     -10.448157     -3.466325      2.900697
  H      -5.331141     -5.661304      6.871136
  H      -5.018162     -3.916309      6.868124
  H      -4.546510     -4.894473      8.280360
  H      -2.934598     -6.160045      6.908471
  H      -2.322620     -4.046829      8.148280
  H      -2.437693     -3.159344      6.625166
  H      -0.905740     -6.612442      6.953858
  H       1.479799     -7.052314      6.558444
  H       2.877436     -5.941316      8.768904
  H       3.783830     -7.634521     10.333136
  H       5.687417     -9.094369      9.647086
  H       6.668448     -8.845267      7.365201
  H       5.731353     -7.177509      5.779437
  H       2.208655     -2.820853      6.205904
  H      -0.212207     -2.386558      6.515462
  N      -4.224661     -2.290818      4.908421
  H      -4.429232     -1.362260      4.538821
  H      -4.254501     -2.226625      5.926651
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474368466017
  N      -3.646141     -3.356362      2.061298
  C      -3.562483     -4.324878      0.967557
  C      -3.410909     -5.734932      1.511855
  N      -4.352977     -5.951920      2.634612
  C      -5.746966     -6.150899      2.172232
  C      -6.719986     -5.712169      3.254936
  N      -6.273979     -4.437747      3.827175
  Mo     -4.344468     -4.034741      3.825459
  N      -3.320140     -5.232198      5.082561
  C      -2.829239     -6.469701      4.477785
  C      -3.888823     -7.033537      3.536962
  H      -2.606461     -7.228507      5.247564
  H      -1.881976     -6.307713      3.927689
  H      -4.753068     -7.364023      4.130161
  H      -3.517060     -7.893604      2.949310
  H      -7.718857     -5.628582      2.796056
  H      -6.800813     -6.491051      4.039602
  H      -5.890281     -5.517277      1.287523
  H      -5.915029     -7.201156      1.872202
  H      -2.683403     -4.118981      0.330549
  H      -4.447687     -4.261399      0.297822
  H      -2.395452     -5.849628      1.915294
  H      -3.560185     -6.494295      0.722006
  C      -4.355664     -0.977985      1.692834
  C      -3.224583     -2.008294      1.652908
  C      -1.985008     -1.535815      2.453619
  C      -0.833456     -2.485482      2.285523
  C      -0.640834     -3.539258      3.189074
  C       0.384028     -4.467511      3.005728
  C       1.234618     -4.361278      1.899454
  S       2.527413     -5.559384      1.657191
  C       3.943118     -4.777834      2.393505
  C       5.124830     -5.535613      2.438309
  C       6.275940     -4.999476      3.011693
  C       6.268868     -3.705431      3.542204
  C       5.093935     -2.954111      3.491186
  C       3.932414     -3.481078      2.922912
  C       1.049907     -3.318079      0.981243
  C       0.028981     -2.389709      1.182112
  C      -8.396882     -4.387040      5.163468
  C      -7.308761     -3.591061      4.439045
  C      -7.900820     -2.560069      3.427828
  C      -8.438613     -3.165164      2.165527
  C      -7.589730     -3.346512      1.060492
  C      -8.032104     -3.989490     -0.091819
  C      -9.343347     -4.479805     -0.159958
  S      -9.910336     -5.324875     -1.618885
  C      -9.107632     -6.906174     -1.483387
  C      -9.098862     -7.714732     -2.631974
  C      -8.516439     -8.980608     -2.590324
  C      -7.928025     -9.453439     -1.413438
  C      -7.936196     -8.645908     -0.273894
  C      -8.525218     -7.380717     -0.300224
  C     -10.212946     -4.277425      0.918662
  C      -9.762452     -3.617822      2.063695
  C      -4.614110     -4.888840      7.181704
  C      -3.242071     -5.160464      6.549344
  C      -2.200405     -4.145208      7.055203
  C      -0.749743     -4.459109      6.769908
  C      -0.238070     -5.767041      6.782950
  C       1.113942     -6.024560      6.567922
  C       2.010370     -4.964898      6.369207
  S       3.726893     -5.222476      6.002402
  C       4.245897     -6.451773      7.171533
  C       3.703299     -6.582700      8.458406
  C       4.218625     -7.536473      9.335790
  C       5.287064     -8.353316      8.953323
  C       5.835321     -8.212707      7.675996
  C       5.314427     -7.275656      6.783224
  C       1.519000     -3.653259      6.360252
  C       0.156806     -3.414735      6.541732
  H      -4.779614     -0.878950      2.700781
  H      -3.994912      0.012127      1.374950
  H      -5.168822     -1.276981      1.016544
  H      -2.898339     -2.075565      0.598102
  H      -2.270480     -1.465670      3.514395
  H      -1.704196     -0.530699      2.100377
  H      -1.295316     -3.634196      4.056271
  H       0.541002     -5.265956      3.732372
  H       5.134961     -6.549324      2.031919
  H       7.186647     -5.600777      3.045682
  H       7.170413     -3.290334      3.994619
  H       5.071472     -1.944765      3.906787
  H       3.017860     -2.888637      2.897653
  H       1.716027     -3.234436      0.121094
  H      -0.104773     -1.575074      0.465352
  H      -9.058099     -3.698352      5.708761
  H      -7.948699     -5.078039      5.891821
  H      -9.020308     -4.972113      4.473097
  H      -6.787679     -2.978106      5.189621
  H      -7.090379     -1.860180      3.176056
  H      -8.686942     -1.988030      3.946541
  H      -6.560528     -2.987921      1.120744
  H      -7.360842     -4.127985     -0.941112
  H      -9.543734     -7.345472     -3.558370
  H      -8.515272     -9.598281     -3.490337
  H      -7.466891    -10.441606     -1.386675
  H      -7.484827     -9.003689      0.654015
  H      -8.532631     -6.762060      0.597216
  H     -11.237271     -4.648332      0.859555
  H     -10.448070     -3.466241      2.900310
  H      -5.331766     -5.660831      6.870737
  H      -5.018595     -3.915856      6.867702
  H      -4.547576     -4.893961      8.280179
  H      -2.935385     -6.159924      6.908715
  H      -2.323168     -4.047933      8.149598
  H      -2.438021     -3.159075      6.627243
  H      -0.905987     -6.612279      6.957358
  H       1.479419     -7.052401      6.561324
  H       2.879091     -5.940149      8.769661
  H       3.786042     -7.633393     10.333547
  H       5.687934     -9.094732      9.645987
  H       6.666665     -8.847148      7.362953
  H       5.728913     -7.179379      5.777555
  H       2.207729     -2.821247      6.203771
  H      -0.213038     -2.386831      6.513998
  N      -4.224977     -2.290513      4.908447
  H      -4.429301     -1.361867      4.538959
  H      -4.253556     -2.226212      5.926697
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474368904812
  N      -3.646773     -3.355196      2.060887
  C      -3.563364     -4.323746      0.967172
  C      -3.410771     -5.733702      1.511430
  N      -4.352143     -5.951092      2.634706
  C      -5.746174     -6.151061      2.172873
  C      -6.719184     -5.712549      3.255674
  N      -6.273623     -4.437866      3.827673
  Mo     -4.344390     -4.033724      3.825346
  N      -3.319107     -5.230501      5.082390
  C      -2.827211     -6.467386      4.477172
  C      -3.886883     -7.032266      3.537036
  H      -2.602820     -7.225947      5.246704
  H      -1.880625     -6.304179      3.926283
  H      -4.750639     -7.363121      4.130746
  H      -3.514892     -7.892228      2.949372
  H      -7.718137     -5.629383      2.796892
  H      -6.799610     -6.491336      4.040476
  H      -5.890138     -5.517847      1.287972
  H      -5.913691     -7.201525      1.873252
  H      -2.684816     -4.117464      0.329552
  H      -4.449018     -4.260766      0.297977
  H      -2.395024     -5.847944      1.914249
  H      -3.560194     -6.493128      0.721669
  C      -4.356557     -0.976904      1.692438
  C      -3.225413     -2.007142      1.652358
  C      -1.985671     -1.534432      2.452728
  C      -0.834268     -2.484327      2.284920
  C      -0.641692     -3.537655      3.188998
  C       0.382868     -4.466276      3.005921
  C       1.233198     -4.360936      1.899363
  S       2.525333     -5.559800      1.657412
  C       3.941458     -4.778868      2.393577
  C       5.122745     -5.537280      2.438718
  C       6.274114     -5.001595      3.012010
  C       6.267725     -3.707376      3.542097
  C       5.093209     -2.955424      3.490762
  C       3.931440     -3.481934      2.922578
  C       1.048606     -3.318133      0.980680
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  C      -8.396646     -4.387949      5.163873
  C      -7.308714     -3.591576      4.439594
  C      -7.901059     -2.560669      3.428469
  C      -8.438557     -3.165859      2.166086
  C      -7.589514     -3.346742      1.061104
  C      -8.031544     -3.989714     -0.091335
  C      -9.342578     -4.480561     -0.159626
  S      -9.909125     -5.325588     -1.618755
  C      -9.105869     -6.906640     -1.483517
  C      -9.096537     -7.714860     -2.632329
  C      -8.513624     -8.980527     -2.590909
  C      -7.925289     -9.453455     -1.414030
  C      -7.934017     -8.646248     -0.274254
  C      -8.523530     -7.381284     -0.300354
  C     -10.212343     -4.278707      0.918958
  C      -9.762203     -3.619052      2.064108
  C      -4.614699     -4.888211      7.180806
  C      -3.242287     -5.159725      6.549247
  C      -2.200771     -4.145014      7.056746
  C      -0.750114     -4.458829      6.771469
  C      -0.238190     -5.766664      6.787028
  C       1.113689     -6.024462      6.571701
  C       2.009834     -4.965056      6.370149
  S       3.726148     -5.222845      6.002611
  C       4.245372     -6.452581      7.171166
  C       3.705195     -6.581661      8.459253
  C       4.220642     -7.535734      9.336220
  C       5.286905     -8.354656      8.952096
  C       5.832786     -8.215901      7.673558
  C       5.311635     -7.278582      6.781194
  C       1.518266     -3.653516      6.358882
  C       0.156125     -3.414814      6.540668
  H      -4.780133     -0.877669      2.700522
  H      -3.996003      0.013166      1.374191
  H      -5.169924     -1.276149      1.016514
  H      -2.899347     -2.074419      0.597494
  H      -2.270978     -1.463758      3.513511
  H      -1.704830     -0.529509      2.098960
  H      -1.296030     -3.632024      4.056363
  H       0.539837     -5.264352      3.732977
  H       5.132358     -6.551139      2.032682
  H       7.184481     -5.603396      3.046271
  H       7.169463     -3.292626      3.994446
  H       5.071300     -1.945923      3.906018
  H       3.017210     -2.889004      2.897088
  H       1.714522     -3.235084      0.120314
  H      -0.105667     -1.575059      0.464133
  H      -9.057975     -3.699497      5.709327
  H      -7.948327     -5.078999      5.892090
  H      -9.019990     -4.973005      4.473414
  H      -6.787899     -2.978526      5.190277
  H      -7.090834     -1.860490      3.176810
  H      -8.687396     -1.988958      3.947215
  H      -6.560477     -2.987725      1.121474
  H      -7.360181     -4.127796     -0.940614
  H      -9.541336     -7.345499     -3.558723
  H      -8.512017     -9.597950     -3.491093
  H      -7.463786    -10.441458     -1.387449
  H      -7.482708     -9.004107      0.653652
  H      -8.531382     -6.762892      0.597261
  H     -11.236503     -4.650048      0.859731
  H     -10.447943     -3.467851      2.900696
  H      -5.332165     -5.660205      6.869412
  H      -5.019018     -3.915202      6.866667
  H      -4.548763     -4.893392      8.279317
  H      -2.936019     -6.159486      6.908138
  H      -2.324041     -4.049067      8.151189
  H      -2.438082     -3.158374      6.629808
  H      -0.905905     -6.611608      6.963704
  H       1.479297     -7.052266      6.567104
  H       2.882766     -5.937425      8.771738
  H       3.789963     -7.631241     10.334934
  H       5.687934     -9.096269      9.644458
  H       6.662379     -8.852008      7.359251
  H       5.724115     -7.183726      5.774572
  H       2.206770     -2.821720      6.200231
  H      -0.213859     -2.387017      6.511095
  N      -4.225530     -2.289470      4.908125
  H      -4.429882     -1.360691      4.539016
  H      -4.251527     -2.225074      5.926435
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474368584646
  N      -3.646496     -3.355339      2.060883
  C      -3.562930     -4.323841      0.967128
  C      -3.410517     -5.733828      1.511364
  N      -4.352123     -5.951252      2.634435
  C      -5.746114     -6.150986      2.172393
  C      -6.719194     -5.712532      3.255160
  N      -6.273580     -4.437947      3.827347
  Mo     -4.344297     -4.033990      3.825197
  N      -3.319224     -5.230958      5.082177
  C      -2.827560     -6.468003      4.477102
  C      -3.887168     -7.032589      3.536723
  H      -2.603619     -7.226631      5.246707
  H      -1.880770     -6.305107      3.926462
  H      -4.751069     -7.363361      4.130274
  H      -3.515238     -7.892553      2.949023
  H      -7.718094     -5.629243      2.796286
  H      -6.799757     -6.491409      4.039862
  H      -5.889901     -5.517632      1.287561
  H      -5.913728     -7.201393      1.872613
  H      -2.684223     -4.117585      0.329716
  H      -4.448440     -4.260752      0.297755
  H      -2.394862     -5.848075      1.914422
  H      -3.559751     -6.493235      0.721547
  C      -4.356621     -0.977167      1.692405
  C      -3.225295     -2.007210      1.652400
  C      -1.985686     -1.534341      2.452879
  C      -0.834168     -2.484106      2.285149
  C      -0.641456     -3.537336      3.189316
  C       0.383170     -4.465891      3.006275
  C       1.233448     -4.360543      1.899682
  S       2.525717     -5.559257      1.657676
  C       3.941734     -4.778277      2.394004
  C       5.123142     -5.536517      2.438908
  C       6.274457     -5.000767      3.012243
  C       6.267893     -3.706662      3.542622
  C       5.093252     -2.954890      3.491534
  C       3.931538     -3.481462      2.923292
  C       1.048747     -3.317817      0.980932
  C       0.028038     -2.389128      1.181492
  C      -8.396616     -4.388029      5.163517
  C      -7.308659     -3.591655      4.439282
  C      -7.900911     -2.560667      3.428187
  C      -8.438501     -3.165765      2.165799
  C      -7.589476     -3.346772      1.060822
  C      -8.031582     -3.989712     -0.091602
  C      -9.342696     -4.480351     -0.159907
  S      -9.909340     -5.325398     -1.618980
  C      -9.106781     -6.906760     -1.483315
  C      -9.098268     -7.715475     -2.631792
  C      -8.515870     -8.981365     -2.590078
  C      -7.927246     -9.454048     -1.413238
  C      -7.935181     -8.646362     -0.273800
  C      -8.524163     -7.381151     -0.300190
  C     -10.212442     -4.278340      0.918662
  C      -9.762215     -3.618753      2.063814
  C      -4.613963     -4.888260      7.181033
  C      -3.241762     -5.159739      6.548999
  C      -2.200199     -4.144697      7.055631
  C      -0.749513     -4.458693      6.770657
  C      -0.237836     -5.766626      6.785093
  C       1.114109     -6.024437      6.570097
  C       2.010529     -4.964996      6.370053
  S       3.726970     -5.222758      6.003076
  C       4.245752     -6.452726      7.171581
  C       3.704391     -6.582762      8.459075
  C       4.219480     -7.537024      9.336048
  C       5.286529     -8.355206      8.952535
  C       5.833581     -8.215500      7.674600
  C       5.312828     -7.277978      6.782225
  C       1.519197     -3.653349      6.359892
  C       0.157029     -3.414602      6.541305
  H      -4.780540     -0.878291      2.700377
  H      -3.996160      0.013059      1.374549
  H      -5.169716     -1.276372      1.016143
  H      -2.899127     -2.074434      0.597564
  H      -2.271077     -1.463709      3.513641
  H      -1.704951     -0.529386      2.099119
  H      -1.295772     -3.631664      4.056709
  H       0.540221     -5.263917      3.733371
  H       5.132888     -6.550287      2.032642
  H       7.184922     -5.602427      3.046296
  H       7.169594     -3.291862      3.994991
  H       5.071184     -1.945485      3.907025
  H       3.017221     -2.888655      2.897956
  H       1.714657     -3.234771      0.120572
  H      -0.105723     -1.574903      0.464263
  H      -9.058006     -3.699587      5.708905
  H      -7.948313     -5.079044      5.891776
  H      -9.019890     -4.973127      4.473034
  H      -6.787835     -2.978660      5.190005
  H      -7.090605     -1.860579      3.176526
  H      -8.687163     -1.988855      3.946950
  H      -6.560374     -2.987938      1.121217
  H      -7.360221     -4.127927     -0.940861
  H      -9.543302     -7.346330     -3.558158
  H      -8.514901     -9.599167     -3.490005
  H      -7.466139    -10.442230     -1.386430
  H      -7.483639     -9.004025      0.654071
  H      -8.531388     -6.762384      0.597175
  H     -11.236661     -4.649517      0.859424
  H     -10.447945     -3.467434      2.900385
  H      -5.331524     -5.660251      6.869866
  H      -5.018406     -3.915256      6.867055
  H      -4.547651     -4.893476      8.279518
  H      -2.935223     -6.159353      6.908055
  H      -2.323435     -4.047741      8.149990
  H      -2.437552     -3.158436      6.627823
  H      -0.905750     -6.611656      6.960572
  H       1.479540     -7.052300      6.564563
  H       2.881316     -5.939119      8.771080
  H       3.787868     -7.633269     10.334289
  H       5.687260     -9.096976      9.644902
  H       6.663804     -8.851021      7.360778
  H       5.726262     -7.182376      5.776063
  H       2.207920     -2.821512      6.202425
  H      -0.212764     -2.386707      6.512582
  N      -4.225356     -2.289710      4.908025
  H      -4.430061     -1.361033      4.538830
  H      -4.252723     -2.225397      5.926309
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474369027743
  N      -3.645314     -3.356088      2.060670
  C      -3.561278     -4.324266      0.966640
  C      -3.409805     -5.734461      1.510598
  N      -4.352461     -5.952074      2.632739
  C      -5.746349     -6.150434      2.169836
  C      -6.719612     -5.712217      3.252573
  N      -6.273463     -4.438301      3.825880
  Mo     -4.343891     -4.035451      3.824313
  N      -3.319936     -5.233692      5.080712
  C      -2.829554     -6.471479      4.476151
  C      -3.889007     -7.034363      3.534628
  H      -2.607875     -7.230564      5.245988
  H      -1.881788     -6.310145      3.926680
  H      -4.753586     -7.364706      4.127430
  H      -3.517519     -7.894299      2.946624
  H      -7.718256     -5.628032      2.793295
  H      -6.800992     -6.491640      4.036643
  H      -5.889302     -5.516301      1.285430
  H      -5.914600     -7.200505      1.869204
  H      -2.681914     -4.118171      0.330067
  H      -4.446211     -4.260530      0.296574
  H      -2.394586     -5.848883      1.914729
  H      -3.558273     -6.493668      0.720444
  C      -4.356831     -0.978360      1.692214
  C      -3.224781     -2.007630      1.652482
  C      -1.985743     -1.534165      2.453459
  C      -0.833790     -2.483480      2.286204
  C      -0.640431     -3.536057      3.191010
  C       0.384461     -4.464387      3.008265
  C       1.234419     -4.359304      1.901399
  S       2.527243     -5.557455      1.659409
  C       3.942811     -4.776080      2.396176
  C       5.124865     -5.533393      2.439847
  C       6.275975     -4.997194      3.013153
  C       6.268568     -3.703580      3.544752
  C       5.093271     -2.952747      3.494906
  C       3.931759     -3.479767      2.926653
  C       1.049152     -3.317162      0.982103
  C       0.028092     -2.388788      1.182282
  C      -8.396498     -4.388098      5.161926
  C      -7.308313     -3.591833      4.437945
  C      -7.900088     -2.560334      3.427110
  C      -8.438367     -3.164942      2.164790
  C      -7.589705     -3.346487      1.059616
  C      -8.032406     -3.989441     -0.092573
  C      -9.343821     -4.479345     -0.160515
  S      -9.911134     -5.324907     -1.619006
  C      -9.111061     -6.907364     -1.481730
  C      -9.106150     -7.718129     -2.628817
  C      -8.525451     -8.984747     -2.586146
  C      -7.935044     -9.456263     -1.409709
  C      -7.939515     -8.646622     -0.271666
  C      -8.526668     -7.380556     -0.299010
  C     -10.213235     -4.276577      0.918180
  C      -9.762379     -3.617124      2.063150
  C      -4.610036     -4.889418      7.182012
  C      -3.238911     -5.160287      6.547339
  C      -2.197316     -4.143255      7.049420
  C      -0.746357     -4.457871      6.766166
  C      -0.235645     -5.766171      6.774686
  C       1.116746     -6.023707      6.561665
  C       2.014381     -4.963890      6.369736
  S       3.731640     -5.221187      6.006163
  C       4.247824     -6.452635      7.174285
  C       3.700166     -6.587761      8.458590
  C       4.213176     -7.543225      9.335494
  C       5.284211     -8.357650      8.955169
  C       5.837487     -8.212869      7.680473
  C       5.319036     -7.274070      6.788139
  C       1.523965     -3.651830      6.365357
  C       0.161560     -3.413171      6.544635
  H      -4.782520     -0.881401      2.699623
  H      -3.996592      0.012634      1.376518
  H      -5.168594     -1.277063      1.014134
  H      -2.898200     -2.074580      0.597759
  H      -2.271506     -1.463587      3.514114
  H      -1.705334     -0.529130      2.099681
  H      -1.294564     -3.629961      4.058602
  H       0.541918     -5.261993      3.735733
  H       5.135282     -6.546744      2.032550
  H       7.186972     -5.598105      3.046152
  H       7.170145     -3.288415      3.997037
  H       5.070477     -1.943751      3.911363
  H       3.016982     -2.887630      2.902110
  H       1.714971     -3.234349      0.121653
  H      -0.106162     -1.575048      0.464598
  H      -9.058114     -3.699633      5.707006
  H      -7.948361     -5.079017      5.890377
  H      -9.019499     -4.973315      4.471297
  H      -6.787345     -2.979221      5.188898
  H      -7.089369     -1.860762      3.175366
  H      -8.685829     -1.988011      3.946089
  H      -6.560354     -2.988320      1.119787
  H      -7.361274     -4.128271     -0.941914
  H      -9.552687     -7.350020     -3.554879
  H      -8.527306     -9.604106     -3.485001
  H      -7.475278    -10.445048     -1.382142
  H      -7.486567     -9.003350      0.655882
  H      -8.531126     -6.760292      0.597335
  H     -11.237683     -4.647163      0.859213
  H     -10.447834     -3.465324      2.899860
  H      -5.327910     -5.661549      6.871952
  H      -5.015429     -3.916502      6.869044
  H      -4.541693     -4.894925      8.280364
  H      -2.930670     -6.159096      6.907147
  H      -2.320424     -4.040940      8.143318
  H      -2.435095     -3.159078      6.616949
  H      -0.904401     -6.611787      6.943782
  H       1.481498     -7.051782      6.551286
  H       2.873816     -5.947145      8.768137
  H       3.776627     -7.643406     10.331198
  H       5.683212     -9.100420      9.647462
  H       6.670921     -8.845403      7.369152
  H       5.737530     -7.174511      5.784450
  H       2.213658     -2.819630      6.214258
  H      -0.207483     -2.384876      6.520426
  N      -4.224126     -2.291164      4.907562
  H      -4.429924     -1.362829      4.537952
  H      -4.259129     -2.227460      5.925704
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474369823030
  N      -3.644313     -3.356778      2.060423
  C      -3.559901     -4.324645      0.966142
  C      -3.409194     -5.735054      1.509764
  N      -4.352683     -5.952864      2.631151
  C      -5.746469     -6.150113      2.167524
  C      -6.719888     -5.712173      3.250257
  N      -6.273282     -4.438909      3.824694
  Mo     -4.343516     -4.036823      3.823540
  N      -3.320540     -5.236231      5.079401
  C      -2.831149     -6.474542      4.475145
  C      -3.890457     -7.035978      3.532654
  H      -2.611307     -7.234060      5.245107
  H      -1.882601     -6.314397      3.926630
  H      -4.755603     -7.366018      4.124792
  H      -3.519288     -7.895851      2.944371
  H      -7.718304     -5.627126      2.790647
  H      -6.802017     -6.492153      4.033687
  H      -5.888762     -5.515284      1.283516
  H      -5.915183     -7.199887      1.866114
  H      -2.680044     -4.118645      0.330208
  H      -4.444389     -4.260399      0.295540
  H      -2.394318     -5.849746      1.914709
  H      -3.557138     -6.494002      0.719265
  C      -4.356681     -0.979249      1.692241
  C      -3.224206     -2.008064      1.652606
  C      -1.985581     -1.534302      2.454023
  C      -0.833337     -2.483321      2.287141
  C      -0.639587     -3.535472      3.192365
  C       0.385558     -4.463583      3.009891
  C       1.235386     -4.358642      1.902906
  S       2.528623     -5.556403      1.661122
  C       3.943883     -4.774493      2.397902
  C       5.126438     -5.531066      2.440859
  C       6.277396     -4.994337      3.013975
  C       6.269340     -3.700933      3.546073
  C       5.093535     -2.950850      3.496962
  C       3.932164     -3.478402      2.928912
  C       1.049744     -3.316912      0.983227
  C       0.028406     -2.388790      1.183104
  C      -8.396404     -4.388557      5.160486
  C      -7.307919     -3.592324      4.436936
  C      -7.899218     -2.560178      3.426478
  C      -8.438196     -3.164157      2.164164
  C      -7.589937     -3.346145      1.058752
  C      -8.033279     -3.989044     -0.093232
  C      -9.344986     -4.478229     -0.160785
  S      -9.913022     -5.324060     -1.618826
  C      -9.114857     -6.907364     -1.480413
  C      -9.112308     -7.719496     -2.626554
  C      -8.533046     -8.986735     -2.583116
  C      -7.941801     -9.457603     -1.406830
  C      -7.944011     -8.646652     -0.269724
  C      -8.529648     -7.379893     -0.297843
  C     -10.214052     -4.274760      0.918057
  C      -9.762521     -3.615506      2.062863
  C      -4.606983     -4.890955      7.182579
  C      -3.236656     -5.161160      6.545856
  C      -2.195205     -4.142424      7.044398
  C      -0.743985     -4.457364      6.762506
  C      -0.233912     -5.765890      6.766376
  C       1.118837     -6.023104      6.554916
  C       2.017320     -4.962950      6.369277
  S       3.735224     -5.219895      6.008411
  C       4.249398     -6.452147      7.176593
  C       3.696998     -6.590802      8.458480
  C       4.208486     -7.546911      9.335591
  C       5.282560     -8.358548      8.957941
  C       5.840518     -8.210243      7.685678
  C       5.323757     -7.270749      6.793120
  C       1.527489     -3.650640      6.369366
  C       0.164887     -3.412138      6.547049
  H      -4.783834     -0.883930      2.699190
  H      -3.996392      0.012337      1.378484
  H      -5.167401     -1.277239      1.012598
  H      -2.897337     -2.074699      0.597952
  H      -2.271640     -1.463781      3.514596
  H      -1.705304     -0.529207      2.100317
  H      -1.293683     -3.629182      4.060009
  H       0.543249     -5.260906      3.737608
  H       5.137388     -6.544217      2.033070
  H       7.188805     -5.594657      3.046365
  H       7.170817     -3.285342      3.998159
  H       5.070217     -1.942039      3.913833
  H       3.017011     -2.886827      2.904853
  H       1.715533     -3.234213      0.122735
  H      -0.106163     -1.575376      0.465106
  H      -9.058198     -3.700127      5.705394
  H      -7.948514     -5.079562      5.889012
  H      -9.019172     -4.973701      4.469592
  H      -6.786851     -2.980192      5.188223
  H      -7.088083     -1.861102      3.174726
  H      -8.684451     -1.987439      3.945767
  H      -6.560354     -2.988576      1.118658
  H      -7.362439     -4.128431     -0.942713
  H      -9.559585     -7.351975     -3.552492
  H      -8.536743     -9.607140     -3.481245
  H      -7.483171    -10.446896     -1.378655
  H      -7.490426     -9.002854      0.657717
  H      -8.532331     -6.758637      0.597828
  H     -11.238730     -4.644756      0.859370
  H     -10.447660     -3.463275      2.899749
  H      -5.324968     -5.663315      6.873369
  H      -5.013286     -3.918187      6.870371
  H      -4.537082     -4.896627      8.280828
  H      -2.926924     -6.159292      6.906236
  H      -2.318211     -4.035906      8.137914
  H      -2.433433     -3.159932      6.608257
  H      -0.903258     -6.611989      6.930456
  H       1.483145     -7.051295      6.540779
  H       2.868160     -5.952442      8.766003
  H       3.768231     -7.649816     10.329386
  H       5.680294     -9.101866      9.650371
  H       6.676405     -8.840556      7.376415
  H       5.746057     -7.168466      5.791300
  H       2.217860     -2.818132      6.223147
  H      -0.203675     -2.383591      6.526373
  N      -4.223171     -2.292648      4.907269
  H      -4.428894     -1.364381      4.537325
  H      -4.264878     -2.229562      5.925243
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474370173512
  N      -3.643651     -3.357380      2.060241
  C      -3.559064     -4.325034      0.965800
  C      -3.408956     -5.735613      1.509157
  N      -4.352985     -5.953483      2.630068
  C      -5.746726     -6.149911      2.165981
  C      -6.720189     -5.712138      3.248750
  N      -6.273170     -4.439398      3.824035
  Mo     -4.343275     -4.037838      3.823061
  N      -3.321076     -5.238153      5.078542
  C      -2.832414     -6.476822      4.474453
  C      -3.891644     -7.037186      3.531299
  H      -2.613901     -7.236673      5.244482
  H      -1.883320     -6.317530      3.926605
  H      -4.757197     -7.367001      4.122961
  H      -3.520707     -7.897026      2.942826
  H      -7.718461     -5.626388      2.788960
  H      -6.802885     -6.492544      4.031694
  H      -5.888566     -5.514584      1.282265
  H      -5.915795     -7.199463      1.864014
  H      -2.678903     -4.119146      0.330247
  H      -4.443281     -4.260420      0.294875
  H      -2.394304     -5.850638      1.914585
  H      -3.556693     -6.494333      0.718403
  C      -4.356340     -0.979867      1.692321
  C      -3.223718     -2.008531      1.652701
  C      -1.985319     -1.534707      2.454413
  C      -0.832942     -2.483589      2.287728
  C      -0.638978     -3.535513      3.193165
  C       0.386353     -4.463462      3.010853
  C       1.236135     -4.358571      1.903821
  S       2.529649     -5.556081      1.662238
  C       3.944710     -4.773717      2.398908
  C       5.127613     -5.529763      2.441463
  C       6.278469     -4.992609      3.014391
  C       6.269959     -3.699295      3.546685
  C       5.093801     -2.949736      3.497991
  C       3.932527     -3.477717      2.930143
  C       1.050245     -3.317092      0.983913
  C       0.028726     -2.389141      1.183631
  C      -8.396346     -4.388855      5.159651
  C      -7.307590     -3.592689      4.436429
  C      -7.898521     -2.560032      3.426268
  C      -8.437958     -3.163526      2.163921
  C      -7.589986     -3.345736      1.058322
  C      -8.033780     -3.988554     -0.093548
  C      -9.345665     -4.477292     -0.160824
  S      -9.914195     -5.323175     -1.618645
  C      -9.117279     -6.907051     -1.479584
  C      -9.115865     -7.719871     -2.625242
  C      -8.537588     -8.987539     -2.581304
  C      -7.946230     -9.458192     -1.404989
  C      -7.947323     -8.646568     -0.268363
  C      -8.531940     -7.379349     -0.296989
  C     -10.214483     -4.273429      0.918143
  C      -9.762485     -3.614349      2.062855
  C      -4.605134     -4.892412      7.182930
  C      -3.235284     -5.162019      6.544881
  C      -2.194070     -4.142058      7.041131
  C      -0.742648     -4.457055      6.760111
  C      -0.232901     -5.765688      6.760696
  C       1.120099     -6.022558      6.550235
  C       2.019064     -4.962098      6.368910
  S       3.737400     -5.218716      6.009797
  C       4.250368     -6.451340      7.178129
  C       3.694793     -6.592392      8.458371
  C       4.205433     -7.548782      9.335689
  C       5.281697     -8.358371      8.959923
  C       5.842767     -8.207687      7.689298
  C       5.326976     -7.267879      6.796525
  C       1.529505     -3.649685      6.372109
  C       0.166757     -3.411402      6.548797
  H      -4.784470     -0.885624      2.698958
  H      -3.995822      0.012062      1.379918
  H      -5.166414     -1.277173      1.011602
  H      -2.896700     -2.074953      0.598081
  H      -2.271548     -1.464248      3.514939
  H      -1.705033     -0.529574      2.100821
  H      -1.293087     -3.629184      4.060808
  H       0.544177     -5.260624      3.738708
  H       5.138933     -6.542822      2.033461
  H       7.190162     -5.592517      3.046451
  H       7.171362     -3.283363      3.998606
  H       5.070140     -1.941006      3.915032
  H       3.017103     -2.886554      2.906377
  H       1.715997     -3.234427      0.123382
  H      -0.106039     -1.575912      0.465460
  H      -9.058220     -3.700424      5.704464
  H      -7.948682     -5.079977      5.888212
  H      -9.018993     -4.973882      4.468550
  H      -6.786436     -2.980937      5.187973
  H      -7.087080     -1.861306      3.174552
  H      -8.683404     -1.987036      3.945803
  H      -6.560267     -2.988503      1.118026
  H      -7.363183     -4.128265     -0.943168
  H      -9.563277     -7.352556     -3.551195
  H      -8.542172     -9.608478     -3.479059
  H      -7.488381    -10.447836     -1.376422
  H      -7.493649     -9.002580      0.659107
  H      -8.533743     -6.757579      0.598331
  H     -11.239312     -4.643033      0.859641
  H     -10.447395     -3.461874      2.899884
  H      -5.323081     -5.665014      6.874231
  H      -5.012157     -3.919799      6.871197
  H      -4.534263     -4.898162      8.281119
  H      -2.924448     -6.159667      6.905623
  H      -2.316999     -4.032812      8.134390
  H      -2.432703     -3.160694      6.602605
  H      -0.902586     -6.612166      6.921278
  H       1.484191     -7.050790      6.533470
  H       2.864162     -5.955698      8.764499
  H       3.762706     -7.653535     10.328193
  H       5.678717     -9.101937      9.652496
  H       6.680411     -8.836366      7.381460
  H       5.751815     -7.163771      5.795963
  H       2.220249     -2.816916      6.229187
  H      -0.201580     -2.382726      6.530598
  N      -4.222478     -2.293778      4.907149
  H      -4.427490     -1.365424      4.536955
  H      -4.269160     -2.231186      5.924969
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474370636434
  N      -3.643257     -3.357889      2.060179
  C      -3.558540     -4.325391      0.965634
  C      -3.408933     -5.736109      1.508789
  N      -4.353336     -5.953964      2.629383
  C      -5.747048     -6.149781      2.164970
  C      -6.720526     -5.712148      3.247779
  N      -6.273176     -4.439817      3.823713
  Mo     -4.343198     -4.038595      3.822821
  N      -3.321587     -5.239584      5.078042
  C      -2.833473     -6.478512      4.474054
  C      -3.892654     -7.038094      3.530428
  H      -2.615918     -7.238612      5.244123
  H      -1.883994     -6.319839      3.926671
  H      -4.758507     -7.367741      4.121741
  H      -3.521883     -7.897916      2.941828
  H      -7.718703     -5.625854      2.787892
  H      -6.803630     -6.492883      4.030353
  H      -5.888555     -5.514073      1.281477
  H      -5.916381     -7.199163      1.862568
  H      -2.678142     -4.119612      0.330370
  H      -4.442546     -4.260499      0.294454
  H      -2.394433     -5.851495      1.914504
  H      -3.556640     -6.494627      0.717835
  C      -4.356028     -0.980315      1.692557
  C      -3.223383     -2.008962      1.652855
  C      -1.985079     -1.535197      2.454744
  C      -0.832670     -2.484040      2.288123
  C      -0.638612     -3.535882      3.193629
  C       0.386812     -4.463743      3.011363
  C       1.236585     -4.358841      1.904319
  S       2.530247     -5.556214      1.662845
  C       3.945240     -4.773522      2.399295
  C       5.128344     -5.529258      2.441631
  C       6.279176     -4.991804      3.014330
  C       6.270436     -3.698487      3.546601
  C       5.094071     -2.949237      3.498144
  C       3.932818     -3.477523      2.930540
  C       1.050564     -3.317470      0.984322
  C       0.028955     -2.389614      1.183991
  C      -8.396381     -4.389142      5.159226
  C      -7.307419     -3.593023      4.436254
  C      -7.898070     -2.559951      3.426339
  C      -8.437783     -3.163034      2.163916
  C      -7.589978     -3.345316      1.058199
  C      -8.034059     -3.987985     -0.093651
  C      -9.346062     -4.476418     -0.160800
  S      -9.914887     -5.322207     -1.618570
  C      -9.118726     -6.906448     -1.479223
  C      -9.117858     -7.719571     -2.624662
  C      -8.540213     -8.987520     -2.580454
  C      -7.948958     -9.458159     -1.404086
  C      -7.949497     -8.646228     -0.267675
  C      -8.533470     -7.378720     -0.296575
  C     -10.214738     -4.272376      0.918244
  C      -9.762444     -3.613496      2.062949
  C      -4.604058     -4.893539      7.183237
  C      -3.234524     -5.162770      6.544304
  C      -2.193454     -4.142033      7.039059
  C      -0.741917     -4.457063      6.758509
  C      -0.232398     -5.765776      6.756810
  C       1.120746     -6.022420      6.546895
  C       2.020025     -4.961761      6.368404
  S       3.738599     -5.218229      6.010279
  C       4.251053     -6.450543      7.179160
  C       3.693253     -6.593085      8.458257
  C       4.203604     -7.549228      9.336031
  C       5.281691     -8.357122      8.961885
  C       5.844927     -8.204967      7.692383
  C       5.329528     -7.265388      6.799160
  C       1.530661     -3.649288      6.373759
  C       0.167832     -3.411135      6.549917
  H      -4.784796     -0.886821      2.698995
  H      -3.995255      0.011826      1.381127
  H      -5.165709     -1.277018      1.011104
  H      -2.896316     -2.075209      0.598241
  H      -2.271379     -1.464802      3.515252
  H      -1.704736     -0.530040      2.101268
  H      -1.292744     -3.629586      4.061252
  H       0.544696     -5.260850      3.739259
  H       5.139850     -6.542311      2.033622
  H       7.191034     -5.591471      3.046214
  H       7.171822     -3.282313      3.998335
  H       5.070243     -1.940512      3.915187
  H       3.017229     -2.886609      2.906953
  H       1.716289     -3.234777      0.123771
  H      -0.105914     -1.576455      0.465760
  H      -9.058280     -3.700715      5.704016
  H      -7.948891     -5.080393      5.887775
  H      -9.018975     -4.974035      4.467964
  H      -6.786196     -2.981571      5.187998
  H      -7.086404     -1.861457      3.174713
  H      -8.682721     -1.986814      3.946068
  H      -6.560168     -2.988324      1.117820
  H      -7.363623     -4.127874     -0.943370
  H      -9.565206     -7.352279     -3.550656
  H      -8.545220     -9.608702     -3.478038
  H      -7.491617    -10.448031     -1.375311
  H      -7.495893     -9.002215      0.659837
  H      -8.534832     -6.756707      0.598579
  H     -11.239666     -4.641717      0.859822
  H     -10.447213     -3.460913      2.900073
  H      -5.321971     -5.666323      6.874912
  H      -5.011570     -3.921055      6.871757
  H      -4.532549     -4.899266      8.281384
  H      -2.922969     -6.160103      6.905280
  H      -2.316275     -4.031050      8.132157
  H      -2.432366     -3.161385      6.599037
  H      -0.902310     -6.612496      6.915061
  H       1.484693     -7.050674      6.528311
  H       2.861126     -5.957775      8.763185
  H       3.759141     -7.655129     10.327639
  H       5.678444     -9.100508      9.654802
  H       6.684025     -8.832302      7.385764
  H       5.756146     -7.160163      5.799470
  H       2.221643     -2.816353      6.232983
  H      -0.200350     -2.382373      6.533438
  N      -4.222095     -2.294633      4.907154
  H      -4.426133     -1.366112      4.536799
  H      -4.272291     -2.232418      5.924851
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474370456502
  N      -3.643057     -3.358288      2.060175
  C      -3.558246     -4.325682      0.965562
  C      -3.409036     -5.736509      1.508564
  N      -4.353675     -5.954317      2.628962
  C      -5.747381     -6.149683      2.164347
  C      -6.720842     -5.712162      3.247213
  N      -6.273227     -4.440137      3.823611
  Mo     -4.343192     -4.039142      3.822722
  N      -3.322034     -5.240632      5.077771
  C      -2.834311     -6.479733      4.473832
  C      -3.893461     -7.038754      3.529871
  H      -2.617428     -7.240021      5.243917
  H      -1.884564     -6.321487      3.926772
  H      -4.759522     -7.368297      4.120933
  H      -3.522799     -7.898556      2.941175
  H      -7.718965     -5.625462      2.787291
  H      -6.804226     -6.493141      4.029515
  H      -5.888658     -5.513690      1.281025
  H      -5.916915     -7.198937      1.861618
  H      -2.677669     -4.119995      0.330514
  H      -4.442092     -4.260583      0.294189
  H      -2.394635     -5.852223      1.914438
  H      -3.556800     -6.494864      0.717465
  C      -4.355801     -0.980632      1.692810
  C      -3.223187     -2.009319      1.653004
  C      -1.984901     -1.535651      2.454985
  C      -0.832520     -2.484519      2.288366
  C      -0.638411     -3.536313      3.193912
  C       0.387034     -4.464154      3.011644
  C       1.236766     -4.359282      1.904564
  S       2.530475     -5.556611      1.663118
  C       3.945487     -4.773729      2.399333
  C       5.128707     -5.529289      2.441469
  C       6.279569     -4.991660      3.013943
  C       6.270741     -3.698332      3.546180
  C       5.094255     -2.949255      3.497936
  C       3.932972     -3.477721      2.930565
  C       1.050662     -3.317983      0.984505
  C       0.029035     -2.390150      1.184178
  C      -8.396428     -4.389339      5.159089
  C      -7.307321     -3.593270      4.436273
  C      -7.897779     -2.559899      3.426533
  C      -8.437655     -3.162673      2.164033
  C      -7.589946     -3.344952      1.058239
  C      -8.034205     -3.987460     -0.093634
  C      -9.346285     -4.475692     -0.160735
  S      -9.915291     -5.321322     -1.618535
  C      -9.119557     -6.905786     -1.479144
  C      -9.118908     -7.718966     -2.624536
  C      -8.541635     -8.987087     -2.580245
  C      -7.950544     -9.457832     -1.403842
  C      -7.950846     -8.645832     -0.267478
  C      -8.534442     -7.378155     -0.296462
  C     -10.214877     -4.271600      0.918366
  C      -9.762400     -3.612901      2.063100
  C      -4.603435     -4.894403      7.183509
  C      -3.234113     -5.163384      6.543980
  C      -2.193133     -4.142144      7.037747
  C      -0.741526     -4.457182      6.757463
  C      -0.232168     -5.765951      6.754090
  C       1.121062     -6.022429      6.544473
  C       2.020556     -4.961627      6.367961
  S       3.739258     -5.218009      6.010384
  C       4.251584     -6.449757      7.179911
  C       3.692093     -6.593400      8.458136
  C       4.202454     -7.549098      9.336409
  C       5.282139     -8.355479      8.963642
  C       5.847011     -8.202240      7.694991
  C       5.331695     -7.263095      6.801281
  C       1.531332     -3.649116      6.374912
  C       0.168453     -3.411058      6.550780
  H      -4.784983     -0.887653      2.699119
  H      -3.994804      0.011640      1.382058
  H      -5.165243     -1.276857      1.010861
  H      -2.896119     -2.075439      0.598384
  H      -2.271212     -1.465299      3.515488
  H      -1.704483     -0.530485      2.101596
  H      -1.292535     -3.630019      4.061541
  H       0.544955     -5.261230      3.739561
  H       5.140282     -6.542349      2.033480
  H       7.191522     -5.591189      3.045668
  H       7.172152     -3.282015      3.997734
  H       5.070370     -1.940528      3.914967
  H       3.017286     -2.886950      2.907143
  H       1.716330     -3.235297      0.123912
  H      -0.105904     -1.577038      0.465907
  H      -9.058307     -3.700906      5.703897
  H      -7.949052     -5.080707      5.887603
  H      -9.019020     -4.974111      4.467724
  H      -6.786038     -2.982024      5.188145
  H      -7.085955     -1.861557      3.175000
  H      -8.682283     -1.986685      3.946397
  H      -6.560076     -2.988125      1.117837
  H      -7.363879     -4.127422     -0.943428
  H      -9.566135     -7.351594     -3.550558
  H      -8.546810     -9.608322     -3.477792
  H      -7.493508    -10.447844     -1.375006
  H      -7.497354     -9.001898      0.660059
  H      -8.535609     -6.756078      0.598648
  H     -11.239869     -4.640767      0.859968
  H     -10.447084     -3.460290      2.900289
  H      -5.321308     -5.667339      6.875473
  H      -5.011294     -3.922033      6.872134
  H      -4.531500     -4.900042      8.281626
  H      -2.922083     -6.160516      6.905102
  H      -2.315857     -4.030027      8.130741
  H      -2.432245     -3.161961      6.596761
  H      -0.902235     -6.612840      6.910700
  H       1.484913     -7.050694      6.524554
  H       2.858656     -5.959323      8.762043
  H       3.756669     -7.655847     10.327334
  H       5.678862     -9.098524      9.656942
  H       6.687381     -8.828377      7.389412
  H       5.759671     -7.157047      5.802256
  H       2.222472     -2.816063      6.235634
  H      -0.199617     -2.382234      6.535574
  N      -4.221844     -2.295254      4.907220
  H      -4.424867     -1.366540      4.536768
  H      -4.274514     -2.233336      5.924827
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474371066726
  N      -3.642906     -3.358656      2.060213
  C      -3.557988     -4.325920      0.965508
  C      -3.409178     -5.736871      1.508326
  N      -4.354025     -5.954650      2.628550
  C      -5.747726     -6.149581      2.163743
  C      -6.721172     -5.712219      3.246681
  N      -6.273310     -4.440502      3.823557
  Mo     -4.343231     -4.039686      3.822659
  N      -3.322486     -5.241664      5.077519
  C      -2.835121     -6.480907      4.473587
  C      -3.894239     -7.039397      3.529304
  H      -2.618833     -7.241383      5.243659
  H      -1.885139     -6.323025      3.926818
  H      -4.760490     -7.368870      4.120123
  H      -3.523670     -7.899158      2.940493
  H      -7.719245     -5.625124      2.786736
  H      -6.804811     -6.493456      4.028699
  H      -5.888793     -5.513273      1.280613
  H      -5.917443     -7.198702      1.860651
  H      -2.677221     -4.120307      0.330697
  H      -4.441665     -4.260594      0.293931
  H      -2.394863     -5.852944      1.914315
  H      -3.557044     -6.495037      0.717064
  C      -4.355535     -0.980890      1.693188
  C      -3.222979     -2.009643      1.653248
  C      -1.984690     -1.536160      2.455340
  C      -0.832377     -2.485095      2.288659
  C      -0.638267     -3.536905      3.194182
  C       0.387161     -4.464757      3.011861
  C       1.236859     -4.359881      1.904754
  S       2.530587     -5.557183      1.663282
  C       3.945661     -4.774136      2.399210
  C       5.128955     -5.529587      2.441185
  C       6.279879     -4.991813      3.013399
  C       6.271038     -3.698439      3.545526
  C       5.094475     -2.949472      3.497450
  C       3.933130     -3.478087      2.930350
  C       1.050716     -3.318595      0.984691
  C       0.029113     -2.390750      1.184418
  C      -8.396504     -4.389667      5.159001
  C      -7.307273     -3.593603      4.436365
  C      -7.897550     -2.559914      3.426830
  C      -8.437531     -3.162330      2.164207
  C      -7.589874     -3.344507      1.058353
  C      -8.034251     -3.986776     -0.093609
  C      -9.346394     -4.474835     -0.160747
  S      -9.915501     -5.320221     -1.618654
  C      -9.120281     -6.904950     -1.479216
  C      -9.119886     -7.718175     -2.624571
  C      -8.543055     -8.986497     -2.580205
  C      -7.952164     -9.457394     -1.403766
  C      -7.952198     -8.645340     -0.267438
  C      -8.535346     -7.377460     -0.296497
  C     -10.214944     -4.270799      0.918396
  C      -9.762343     -3.612356      2.063228
  C      -4.602921     -4.895315      7.183750
  C      -3.233796     -5.164065      6.543683
  C      -2.192898     -4.142385      7.036578
  C      -0.741227     -4.457407      6.756511
  C      -0.232008     -5.766222      6.751584
  C       1.121298     -6.022535      6.542197
  C       2.020970     -4.961596      6.367471
  S       3.739771     -5.217911      6.010302
  C       4.252154     -6.448819      7.180673
  C       3.691050     -6.593431      8.458071
  C       4.201564     -7.548490      9.336969
  C       5.282907     -8.353301      8.965664
  C       5.849340     -8.199113      7.697812
  C       5.333972     -7.260591      6.803496
  C       1.531868     -3.649053      6.375917
  C       0.168947     -3.411095      6.551566
  H      -4.785099     -0.888415      2.699381
  H      -3.994310      0.011506      1.383096
  H      -5.164762     -1.276632      1.010772
  H      -2.895898     -2.075608      0.598622
  H      -2.270995     -1.465905      3.515849
  H      -1.704166     -0.530974      2.102094
  H      -1.292385     -3.630632      4.061814
  H       0.545091     -5.261852      3.739753
  H       5.140541     -6.542679      2.033276
  H       7.191894     -5.591255      3.044999
  H       7.172498     -3.282003      3.996871
  H       5.070585     -1.940715      3.914407
  H       3.017384     -2.887405      2.907058
  H       1.716336     -3.235896      0.124064
  H      -0.105859     -1.577634      0.466158
  H      -9.058347     -3.701259      5.703884
  H      -7.949226     -5.081197      5.887422
  H      -9.019114     -4.974273      4.467510
  H      -6.785941     -2.982571      5.188376
  H      -7.085582     -1.861684      3.175452
  H      -8.681942     -1.986670      3.946827
  H      -6.559952     -2.987834      1.117994
  H      -7.363995     -4.126723     -0.943461
  H      -9.566962     -7.350692     -3.550619
  H      -8.548420     -9.607773     -3.477721
  H      -7.495489    -10.447572     -1.374873
  H      -7.498847     -9.001523      0.660122
  H      -8.536293     -6.755325      0.598573
  H     -11.239985     -4.639820      0.859962
  H     -10.446977     -3.459800      2.900468
  H      -5.320752     -5.668415      6.876029
  H      -5.011109     -3.923069      6.872427
  H      -4.530582     -4.900816      8.281840
  H      -2.921342     -6.161019      6.904906
  H      -2.315525     -4.029287      8.129481
  H      -2.432205     -3.162608      6.594763
  H      -0.902204     -6.613270      6.906709
  H       1.485079     -7.050804      6.521033
  H       2.856255     -5.960628      8.760895
  H       3.754515     -7.655977     10.327244
  H       5.679705     -9.095855      9.659445
  H       6.691034     -8.824014      7.393337
  H       5.763250     -7.153826      5.805103
  H       2.223141     -2.815886      6.238000
  H      -0.199028     -2.382221      6.537553
  N      -4.221685     -2.295887      4.907332
  H      -4.423438     -1.366925      4.536805
  H      -4.276720     -2.234278      5.924845
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474370596265
  N      -3.642797     -3.358952      2.060257
  C      -3.557796     -4.326090      0.965458
  C      -3.409331     -5.737157      1.508094
  N      -4.354326     -5.954920      2.628191
  C      -5.748031     -6.149478      2.163245
  C      -6.721451     -5.712260      3.246260
  N      -6.273378     -4.440801      3.823529
  Mo     -4.343260     -4.040152      3.822615
  N      -3.322882     -5.242560      5.077310
  C      -2.835785     -6.481889      4.473345
  C      -3.894874     -7.039939      3.528790
  H      -2.619950     -7.242539      5.243381
  H      -1.885620     -6.324263      3.926806
  H      -4.761272     -7.369386      4.119402
  H      -3.524369     -7.899645      2.939859
  H      -7.719488     -5.624835      2.786302
  H      -6.805295     -6.493717      4.028039
  H      -5.888928     -5.512890      1.280292
  H      -5.917908     -7.198480      1.859833
  H      -2.676866     -4.120536      0.330854
  H      -4.441330     -4.260551      0.293711
  H      -2.395079     -5.853549      1.914153
  H      -3.557312     -6.495151      0.716690
  C      -4.355270     -0.981083      1.693529
  C      -3.222778     -2.009907      1.653485
  C      -1.984479     -1.536623      2.455681
  C      -0.832243     -2.485635      2.288924
  C      -0.638124     -3.537447      3.194439
  C       0.387268     -4.465330      3.012064
  C       1.236902     -4.360484      1.904905
  S       2.530617     -5.557791      1.663381
  C       3.945772     -4.774637      2.399046
  C       5.129108     -5.530025      2.440870
  C       6.280105     -4.992156      3.012848
  C       6.271292     -3.698746      3.544887
  C       5.094683     -2.949841      3.496967
  C       3.933265     -3.478553      2.930107
  C       1.050716     -3.319222      0.984824
  C       0.029157     -2.391345      1.184611
  C      -8.396556     -4.389901      5.158965
  C      -7.307221     -3.593859      4.436460
  C      -7.897344     -2.559913      3.427086
  C      -8.437400     -3.162028      2.164352
  C      -7.589779     -3.344100      1.058451
  C      -8.034246     -3.986141     -0.093605
  C      -9.346440     -4.474051     -0.160798
  S      -9.915632     -5.319185     -1.618820
  C      -9.120942     -6.904182     -1.479347
  C      -9.120845     -7.717441     -2.624676
  C      -8.544448     -8.985961     -2.580276
  C      -7.953705     -9.457022     -1.403829
  C      -7.953433     -8.644927     -0.267530
  C      -8.536139     -7.376844     -0.296624
  C     -10.214958     -4.270092      0.918385
  C      -9.762265     -3.611889      2.063317
  C      -4.602575     -4.896191      7.183930
  C      -3.233599     -5.164738      6.543443
  C      -2.192776     -4.142720      7.035698
  C      -0.741049     -4.457680      6.755797
  C      -0.231922     -5.766521      6.749455
  C       1.121451     -6.022651      6.540232
  C       2.021252     -4.961569      6.367101
  S       3.740134     -5.217755      6.010225
  C       4.252703     -6.447853      7.181357
  C       3.690083     -6.593485      8.457963
  C       4.200834     -7.547916      9.337425
  C       5.283834     -8.351108      8.967484
  C       5.851736     -8.195910      7.700404
  C       5.336228     -7.258008      6.805542
  C       1.532230     -3.649009      6.376921
  C       0.169269     -3.411176      6.552403
  H      -4.785142     -0.889006      2.699627
  H      -3.993861      0.011408      1.383952
  H      -5.164326     -1.276446      1.010743
  H      -2.895670     -2.075741      0.598860
  H      -2.270768     -1.466475      3.516196
  H      -1.703847     -0.531416      2.102583
  H      -1.292224     -3.631167      4.062087
  H       0.545213     -5.262433      3.739940
  H       5.140673     -6.543145      2.033030
  H       7.192156     -5.591549      3.044329
  H       7.172811     -3.282234      3.996046
  H       5.070816     -1.941058      3.913864
  H       3.017486     -2.887918      2.906933
  H       1.716272     -3.236551      0.124148
  H      -0.105852     -1.578237      0.466349
  H      -9.058324     -3.701505      5.703954
  H      -7.949353     -5.081602      5.887272
  H      -9.019226     -4.974330      4.467378
  H      -6.785833     -2.982993      5.188569
  H      -7.085255     -1.861772      3.175852
  H      -8.681657     -1.986646      3.947177
  H      -6.559814     -2.987557      1.118141
  H      -7.364036     -4.126039     -0.943501
  H      -9.567815     -7.349841     -3.550730
  H      -8.550041     -9.607265     -3.477771
  H      -7.497383    -10.447361     -1.374909
  H      -7.500184     -9.001240      0.660028
  H      -8.536835     -6.754666      0.598415
  H     -11.240043     -4.638985      0.859904
  H     -10.446866     -3.459398      2.900596
  H      -5.320355     -5.669444      6.876482
  H      -5.011044     -3.924062      6.872618
  H      -4.529918     -4.901547      8.281998
  H      -2.920810     -6.161571      6.904709
  H      -2.315332     -4.028899      8.128536
  H      -2.432263     -3.163249      6.593273
  H      -0.902211     -6.613725      6.903270
  H       1.485194     -7.050911      6.517929
  H       2.853936     -5.961986      8.759773
  H       3.752592     -7.656185     10.327077
  H       5.680775     -9.093181      9.661697
  H       6.694752     -8.819531      7.396968
  H       5.766739     -7.150470      5.807759
  H       2.223600     -2.815725      6.240232
  H      -0.198641     -2.382261      6.539492
  N      -4.221539     -2.296445      4.907466
  H      -4.421942     -1.367213      4.536874
  H      -4.278570     -2.235102      5.924898
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474370632168
  N      -3.642768     -3.359232      2.060340
  C      -3.557673     -4.326172      0.965379
  C      -3.409585     -5.737399      1.507731
  N      -4.354713     -5.955216      2.627700
  C      -5.748432     -6.149332      2.162610
  C      -6.721806     -5.712356      3.245759
  N      -6.273497     -4.441212      3.823528
  Mo     -4.343342     -4.040734      3.822572
  N      -3.323350     -5.243688      5.076997
  C      -2.836545     -6.483077      4.472920
  C      -3.895608     -7.040595      3.528045
  H      -2.621186     -7.243956      5.242868
  H      -1.886188     -6.325694      3.926627
  H      -4.762158     -7.370060      4.118421
  H      -3.525175     -7.900193      2.938917
  H      -7.719809     -5.624542      2.785810
  H      -6.805853     -6.494104      4.027224
  H      -5.889162     -5.512360      1.279907
  H      -5.918486     -7.198183      1.858766
  H      -2.676552     -4.120645      0.331029
  H      -4.441039     -4.260345      0.293439
  H      -2.395390     -5.854172      1.913829
  H      -3.557717     -6.495158      0.716130
  C      -4.355005     -0.981217      1.694108
  C      -3.222606     -2.010139      1.653863
  C      -1.984263     -1.537169      2.456178
  C      -0.832146     -2.486290      2.289240
  C      -0.638034     -3.538168      3.194673
  C       0.387285     -4.466108      3.012158
  C       1.236826     -4.361246      1.904932
  S       2.530503     -5.558565      1.663264
  C       3.945788     -4.775334      2.398605
  C       5.129164     -5.530675      2.440173
  C       6.280273     -4.992740      3.011861
  C       6.271539     -3.699306      3.543847
  C       5.094889     -2.950451      3.496183
  C       3.933354     -3.479233      2.929627
  C       1.050609     -3.319947      0.984902
  C       0.029133     -2.392012      1.184832
  C      -8.396643     -4.390356      5.158972
  C      -7.307209     -3.594276      4.436661
  C      -7.897164     -2.559983      3.427537
  C      -8.437277     -3.161674      2.164626
  C      -7.589676     -3.343528      1.058672
  C      -8.034213     -3.985220     -0.093553
  C      -9.346457     -4.472975     -0.160875
  S      -9.915709     -5.317723     -1.619095
  C      -9.121710     -6.903068     -1.479616
  C      -9.122057     -7.716362     -2.624920
  C      -8.546222     -8.985136     -2.580521
  C      -7.955613     -9.456426     -1.404098
  C      -7.954894     -8.644293     -0.267827
  C      -8.537026     -7.375947     -0.296920
  C     -10.214959     -4.269201      0.918357
  C      -9.762193     -3.611357      2.063465
  C      -4.602083     -4.897291      7.184122
  C      -3.233321     -5.165655      6.543094
  C      -2.192515     -4.143308      7.034590
  C      -0.740748     -4.458278      6.754842
  C      -0.231812     -5.767179      6.746840
  C       1.121615     -6.023177      6.537737
  C       2.021615     -4.961987      6.366394
  S       3.740551     -5.218198      6.009758
  C       4.253468     -6.446757      7.182340
  C       3.688992     -6.593203      8.458020
  C       4.200115     -7.546468      9.338553
  C       5.285211     -8.347722      8.970615
  C       5.854912     -8.191721      7.704426
  C       5.339162     -7.254969      6.808526
  C       1.532772     -3.649376      6.377843
  C       0.169790     -3.411604      6.553209
  H      -4.785206     -0.889647      2.700114
  H      -3.993397      0.011397      1.385160
  H      -5.163885     -1.276118      1.010911
  H      -2.895480     -2.075769      0.599232
  H      -2.270490     -1.467210      3.516719
  H      -1.703494     -0.531918      2.103312
  H      -1.292101     -3.631903      4.062345
  H       0.545236     -5.263273      3.739960
  H       5.140672     -6.543807      2.032362
  H       7.192357     -5.592094      3.043142
  H       7.173150     -3.282740      3.994772
  H       5.071077     -1.941654      3.913049
  H       3.017551     -2.888631      2.906646
  H       1.716083     -3.237280      0.124160
  H      -0.105904     -1.578862      0.466622
  H      -9.058294     -3.702025      5.704182
  H      -7.949506     -5.082338      5.887054
  H      -9.019413     -4.974498      4.467232
  H      -6.785754     -2.983637      5.188908
  H      -7.084948     -1.861910      3.176529
  H      -8.681406     -1.986735      3.947757
  H      -6.559665     -2.987130      1.118466
  H      -7.364025     -4.124977     -0.943490
  H      -9.568935     -7.348599     -3.550953
  H      -8.552156     -9.606465     -3.477997
  H      -7.499743    -10.446974     -1.375172
  H      -7.501737     -9.000787      0.659707
  H      -8.537361     -6.753726      0.598090
  H     -11.240085     -4.637962      0.859774
  H     -10.446778     -3.459018      2.900786
  H      -5.319843     -5.670717      6.877065
  H      -5.010874     -3.925298      6.872816
  H      -4.528995     -4.902441      8.282161
  H      -2.920184     -6.162373      6.904362
  H      -2.314950     -4.028666      8.127356
  H      -2.432180     -3.164178      6.591474
  H      -0.902251     -6.614520      6.899173
  H       1.485263     -7.051445      6.514091
  H       2.851136     -5.963262      8.758327
  H       3.750411     -7.655349     10.327474
  H       5.682381     -9.088901      9.665649
  H       6.699605     -8.813818      7.402518
  H       5.771189     -7.146831      5.811460
  H       2.224305     -2.816005      6.242537
  H      -0.197986     -2.382627      6.541593
  N      -4.221444     -2.297182      4.907704
  H      -4.419906     -1.367561      4.537049
  H      -4.280825     -2.236158      5.925029
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474244364104
  N      -3.655068     -3.342197      2.064339
  C      -3.571715     -4.306998      0.967327
  C      -3.422544     -5.719502      1.506416
  N      -4.364688     -5.940243      2.628378
  C      -5.759336     -6.135447      2.166661
  C      -6.730728     -5.700934      3.252593
  N      -6.282276     -4.429966      3.830483
  Mo     -4.352523     -4.027491      3.826413
  N      -3.329555     -5.232307      5.076335
  C      -2.842230     -6.470090      4.469458
  C      -3.902287     -7.026951      3.525507
  H      -2.624823     -7.232082      5.237746
  H      -1.892936     -6.310685      3.921762
  H      -4.767210     -7.358877      4.116876
  H      -3.531831     -7.884784      2.933846
  H      -7.729585     -5.613216      2.794464
  H      -6.812921     -6.483632      4.033298
  H      -5.903004     -5.497459      1.285167
  H      -5.928844     -7.184096      1.861789
  H      -2.691467     -4.100243      0.332164
  H      -4.456019     -4.239695      0.296769
  H      -2.407351     -5.837170      1.909763
  H      -3.572513     -6.475523      0.713505
  C      -4.357023     -0.959227      1.706764
  C      -3.229746     -1.993574      1.661648
  C      -1.988178     -1.529533      2.464113
  C      -0.843869     -2.488393      2.299257
  C      -0.659097     -3.539925      3.207014
  C       0.357720     -4.477516      3.026460
  C       1.208167     -4.382587      1.919093
  S       2.491126     -5.591944      1.680361
  C       3.908234     -4.828905      2.433259
  C       5.084579     -5.595154      2.474874
  C       6.236432     -5.073527      3.060004
  C       6.235508     -3.785666      3.605422
  C       5.065912     -3.025856      3.557577
  C       3.903651     -3.538316      2.977665
  C       1.031575     -3.341411      0.996987
  C       0.018382     -2.403949      1.194811
  C      -8.405567     -4.370475      5.165546
  C      -7.316612     -3.579274      4.437206
  C      -7.907223     -2.553611      3.419707
  C      -8.451461     -3.167485      2.164460
  C      -7.606826     -3.363967      1.058722
  C      -8.054974     -4.019669     -0.084211
  C      -9.367832     -4.506961     -0.142015
  S      -9.940442     -5.372707     -1.586481
  C      -9.086136     -6.927935     -1.465567
  C      -9.080520     -7.740150     -2.611620
  C      -8.456846     -8.986522     -2.581059
  C      -7.824127     -9.435945     -1.418038
  C      -7.829356     -8.624774     -0.281094
  C      -8.458797     -7.378980     -0.296254
  C     -10.233542     -4.288339      0.936511
  C      -9.777218     -3.616587      2.072048
  C      -4.596143     -4.886702      7.190800
  C      -3.230703     -5.152947      6.541850
  C      -2.189142     -4.127665      7.025138
  C      -0.738177     -4.440106      6.738236
  C      -0.226940     -5.748043      6.724371
  C       1.126010     -6.000871      6.508131
  C       2.023199     -4.937578      6.335324
  S       3.740844     -5.190713      5.970191
  C       4.259513     -6.425076      7.134056
  C       3.703043     -6.577754      8.412468
  C       4.218462     -7.536626      9.284465
  C       5.299829     -8.337552      8.905243
  C       5.861623     -8.175335      7.636246
  C       5.341697     -7.232837      6.748939
  C       1.532022     -3.625926      6.352429
  C       0.169459     -3.391190      6.534825
  H      -4.786710     -0.869960      2.713205
  H      -3.990490      0.032886      1.402121
  H      -5.167490     -1.246910      1.022441
  H      -2.904207     -2.057343      0.606423
  H      -2.274317     -1.456539      3.524451
  H      -1.699146     -0.526805      2.110755
  H      -1.313940     -3.625714      4.074945
  H       0.508481     -5.274548      3.755913
  H       5.089958     -6.603996      2.056442
  H       7.142942     -5.681287      3.091144
  H       7.137677     -3.381856      4.066710
  H       5.048200     -2.021236      3.984704
  H       2.993285     -2.939362      2.954755
  H       1.698050     -3.266326      0.136344
  H      -0.109353     -1.591129      0.474895
  H      -9.067766     -3.678426      5.705350
  H      -7.957974     -5.056509      5.898960
  H      -9.027830     -4.960412      4.478274
  H      -6.795624     -2.962424      5.184689
  H      -7.094501     -1.859284      3.160069
  H      -8.689507     -1.974226      3.936064
  H      -6.576063     -3.008690      1.111760
  H      -7.386932     -4.171647     -0.933750
  H      -9.560417     -7.388927     -3.527495
  H      -8.458753     -9.607270     -3.478953
  H      -7.331110    -10.408801     -1.400022
  H      -7.343326     -8.964431      0.636060
  H      -8.462857     -6.757363      0.599208
  H     -11.259033     -4.657184      0.885360
  H     -10.459373     -3.453518      2.909332
  H      -5.314221     -5.661790      6.888762
  H      -5.008682     -3.915856      6.880883
  H      -4.516578     -4.890436      8.288386
  H      -2.913329     -6.148665      6.902129
  H      -2.305616     -4.009984      8.118235
  H      -2.433465     -3.150318      6.580488
  H      -0.895032     -6.597075      6.877360
  H       1.491587     -7.028353      6.479865
  H       2.868020     -5.948404      8.721726
  H       3.774841     -7.650243     10.275603
  H       5.700233     -9.083211      9.593587
  H       6.703402     -8.797016      7.325449
  H       5.767706     -7.119816      5.749801
  H       2.221369     -2.790961      6.215877
  H      -0.200411     -2.362927      6.527020
  N      -4.230505     -2.286637      4.916124
  H      -4.399975     -1.352062      4.543343
  H      -4.309061     -2.226706      5.932252
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474106863826
  N      -3.676621     -3.330879      2.072239
  C      -3.597854     -4.304565      0.982494
  C      -3.445380     -5.712874      1.531832
  N      -4.382393     -5.925810      2.659775
  C      -5.778702     -6.127219      2.206118
  C      -6.746918     -5.682412      3.290884
  N      -6.297262     -4.405111      3.853972
  Mo     -4.367575     -4.002684      3.841867
  N      -3.339637     -5.197283      5.097869
  C      -2.852067     -6.438690      4.498666
  C      -3.914836     -7.004803      3.563577
  H      -2.629105     -7.194080      5.271807
  H      -1.905613     -6.281131      3.945353
  H      -4.776920     -7.333012      4.161143
  H      -3.545716     -7.866872      2.977267
  H      -7.746794     -5.599610      2.833753
  H      -6.827124     -6.457035      4.079791
  H      -5.926628     -5.498537      1.318688
  H      -5.948182     -7.179125      1.912730
  H      -2.720955     -4.102204      0.341355
  H      -4.485449     -4.242958      0.315777
  H      -2.428326     -5.826446      1.931608
  H      -3.598102     -6.475215      0.745535
  C      -4.385375     -0.952326      1.699934
  C      -3.256343     -1.984748      1.656012
  C      -2.010603     -1.510929      2.445911
  C      -0.866668     -2.471191      2.287135
  C      -0.673144     -3.507136      3.210793
  C       0.345391     -4.444530      3.039478
  C       1.187704     -4.366106      1.924730
  S       2.475641     -5.572811      1.700549
  C       3.903927     -4.767787      2.385653
  C       5.089261     -5.520264      2.424386
  C       6.251057     -4.964627      2.956089
  C       6.251382     -3.656037      3.449706
  C       5.072728     -2.910214      3.404860
  C       3.900356     -3.456783      2.878952
  C       1.001472     -3.341563      0.986025
  C      -0.012333     -2.403000      1.175442
  C      -8.425915     -4.309303      5.179249
  C      -7.331844     -3.538236      4.437186
  C      -7.915475     -2.535001      3.393752
  C      -8.463048     -3.179561      2.155698
  C      -7.618940     -3.413537      1.056960
  C      -8.069753     -4.101844     -0.065443
  C      -9.384801     -4.584750     -0.108678
  S      -9.959245     -5.497128     -1.523081
  C      -8.996586     -6.989632     -1.430393
  C      -8.961245     -7.795099     -2.580684
  C      -8.250345     -8.994205     -2.571800
  C      -7.559647     -9.402140     -1.426566
  C      -7.594708     -8.597634     -0.285433
  C      -8.310538     -7.399300     -0.278819
  C     -10.250159     -4.328267      0.961639
  C      -9.791152     -3.623962      2.076039
  C      -4.598726     -4.815535      7.210791
  C      -3.238202     -5.107004      6.562540
  C      -2.180545     -4.093686      7.036627
  C      -0.735232     -4.435655      6.755537
  C      -0.245944     -5.751848      6.776354
  C       1.102372     -6.033134      6.567199
  C       2.017225     -4.989999      6.366739
  S       3.730658     -5.280679      6.010346
  C       4.207626     -6.550962      7.153142
  C       3.672073     -6.683628      8.442720
  C       4.153778     -7.676005      9.296231
  C       5.181777     -8.530841      8.887251
  C       5.723665     -8.388723      7.607262
  C       5.235930     -7.412481      6.738273
  C       1.548093     -3.670241      6.348222
  C       0.189653     -3.407825      6.524227
  H      -4.806881     -0.853287      2.708911
  H      -4.023619      0.037297      1.381964
  H      -5.200826     -1.248990      1.025488
  H      -2.937731     -2.056542      0.599208
  H      -2.291129     -1.424799      3.506757
  H      -1.723993     -0.512560      2.078537
  H      -1.320946     -3.579041      4.085238
  H       0.504302     -5.227853      3.781930
  H       5.094150     -6.544777      2.046021
  H       7.164601     -5.561834      2.985731
  H       7.161591     -3.225373      3.868972
  H       5.055895     -1.889638      3.792364
  H       2.982973     -2.868427      2.859340
  H       1.662799     -3.278517      0.120514
  H      -0.146377     -1.602007      0.443522
  H      -9.087996     -3.603032      5.700456
  H      -7.983219     -4.979634      5.929942
  H      -9.047379     -4.912997      4.503285
  H      -6.811705     -2.906009      5.172298
  H      -7.098606     -1.852354      3.116648
  H      -8.694723     -1.937779      3.894149
  H      -6.586252     -3.062487      1.100010
  H      -7.401699     -4.283875     -0.909051
  H      -9.486552     -7.475202     -3.483020
  H      -8.230072     -9.610177     -3.472747
  H      -6.998770    -10.337686     -1.425579
  H      -7.063741     -8.905456      0.617954
  H      -8.336591     -6.782711      0.619976
  H     -11.277052     -4.694606      0.921772
  H     -10.472567     -3.432827      2.907974
  H      -5.328154     -5.583353      6.917573
  H      -4.997967     -3.841934      6.892184
  H      -4.517256     -4.809798      8.308224
  H      -2.934601     -6.104054      6.930977
  H      -2.296509     -3.963669      8.128384
  H      -2.407280     -3.116848      6.581762
  H      -0.928194     -6.585047      6.952516
  H       1.450611     -7.066987      6.566711
  H       2.879386     -6.012522      8.774840
  H       3.726552     -7.773702     10.296238
  H       5.556242     -9.302650      9.561223
  H       6.523503     -9.052394      7.273459
  H       5.644892     -7.314521      5.730388
  H       2.251271     -2.851030      6.188403
  H      -0.162901     -2.374054      6.488831
  N      -4.243240     -2.256956      4.923383
  H      -4.364851     -1.319108      4.539822
  H      -4.335290     -2.186811      5.937659
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.473970516737
  N      -3.609257     -3.350781      2.037859
  C      -3.509099     -4.320720      0.946610
  C      -3.347423     -5.728352      1.494240
  N      -4.294365     -5.953463      2.611359
  C      -5.683426     -6.167345      2.141865
  C      -6.669027     -5.733811      3.215693
  N      -6.237812     -4.453808      3.789309
  Mo     -4.311920     -4.033946      3.798557
  N      -3.287390     -5.222169      5.063592
  C      -2.778671     -6.455573      4.465644
  C      -3.825104     -7.030033      3.517116
  H      -2.556309     -7.211207      5.238685
  H      -1.827718     -6.285660      3.923694
  H      -4.690202     -7.369058      4.104233
  H      -3.440608     -7.886407      2.932316
  H      -7.664673     -5.661575      2.746802
  H      -6.749166     -6.511580      4.001472
  H      -5.827562     -5.539535      1.253483
  H      -5.838562     -7.220372      1.845727
  H      -2.628032     -4.107470      0.314830
  H      -4.390435     -4.267013      0.270960
  H      -2.333581     -5.832014      1.904775
  H      -3.483593     -6.490421      0.704643
  C      -4.344509     -0.981254      1.665756
  C      -3.201836     -1.998785      1.628422
  C      -1.969334     -1.510354      2.430386
  C      -0.811015     -2.454620      2.281107
  C      -0.613719     -3.490068      3.204285
  C       0.421009     -4.411333      3.043808
  C       1.276510     -4.316898      1.940630
  S       2.588166     -5.500818      1.733956
  C       3.991695     -4.671609      2.441243
  C       5.191448     -5.400331      2.490295
  C       6.335511     -4.824453      3.038636
  C       6.303642     -3.519037      3.539446
  C       5.110332     -2.797484      3.486312
  C       3.955334     -3.364593      2.943909
  C       1.085841     -3.293746      1.001209
  C       0.055184     -2.371454      1.179654
  C      -8.367773     -4.406503      5.114997
  C      -7.279742     -3.608788      4.392609
  C      -7.871265     -2.574211      3.383827
  C      -8.443676     -3.176993      2.136293
  C      -7.622303     -3.380297      1.014468
  C      -8.099502     -4.030077     -0.119852
  C      -9.419668     -4.500668     -0.153521
  S     -10.033202     -5.355111     -1.587056
  C      -9.259296     -6.949998     -1.444132
  C      -9.192881     -7.729309     -2.610918
  C      -8.634593     -9.005894     -2.567440
  C      -8.129309     -9.519628     -1.369376
  C      -8.196941     -8.742343     -0.210970
  C      -8.761232     -7.465906     -0.239390
  C     -10.263837     -4.268096      0.938496
  C      -9.777659     -3.604468      2.065955
  C      -4.588013     -4.873217      7.157100
  C      -3.212591     -5.141448      6.530562
  C      -2.175927     -4.119342      7.032283
  C      -0.721863     -4.445050      6.778044
  C      -0.219341     -5.756002      6.809679
  C       1.134852     -6.024115      6.622819
  C       2.042145     -4.972094      6.434365
  S       3.762693     -5.243898      6.098814
  C       4.234983     -6.526854      7.229103
  C       3.701918     -6.665696      8.519093
  C       4.181068     -7.665926      9.364611
  C       5.204684     -8.522191      8.947217
  C       5.744221     -8.373950      7.667002
  C       5.258190     -7.389954      6.805586
  C       1.559947     -3.657200      6.406279
  C       0.196382     -3.408238      6.561040
  H      -4.774515     -0.889549      2.671900
  H      -3.993262      0.013578      1.352127
  H      -5.151314     -1.287387      0.985172
  H      -2.873405     -2.063760      0.574183
  H      -2.260237     -1.429792      3.488853
  H      -1.692660     -0.507538      2.067564
  H      -1.271251     -3.574129      4.070267
  H       0.582976     -5.193400      3.786866
  H       5.221382     -6.422808      2.107728
  H       7.260471     -5.403374      3.075973
  H       7.200009     -3.072546      3.971775
  H       5.068075     -1.780189      3.880468
  H       3.025856     -2.795668      2.919782
  H       1.757180     -3.218337      0.144399
  H      -0.081648     -1.570682      0.447983
  H      -9.032665     -3.719004      5.657377
  H      -7.919556     -5.095230      5.845545
  H      -8.987325     -4.994350      4.423536
  H      -6.761423     -2.995701      5.145048
  H      -7.054766     -1.887611      3.115649
  H      -8.639683     -1.987474      3.912548
  H      -6.586879     -3.035659      1.048293
  H      -7.449559     -4.189273     -0.982058
  H      -9.573597     -7.328717     -3.552732
  H      -8.587347     -9.600089     -3.481891
  H      -7.687222    -10.516397     -1.340480
  H      -7.812643     -9.133503      0.733501
  H      -8.817015     -6.872051      0.673950
  H     -11.295156     -4.622620      0.905596
  H     -10.442457     -3.432362      2.915245
  H      -5.301768     -5.648261      6.844902
  H      -4.995267     -3.902671      6.840035
  H      -4.525615     -4.875891      8.255774
  H      -2.903408     -6.137656      6.896726
  H      -2.315120     -3.998199      8.122375
  H      -2.404572     -3.142041      6.579201
  H      -0.895988     -6.595851      6.975730
  H       1.492969     -7.054516      6.628758
  H       2.913315     -5.992900      8.857580
  H       3.756076     -7.768527     10.365062
  H       5.577517     -9.300071      9.615100
  H       6.540213     -9.039000      7.326788
  H       5.663922     -7.287322      5.796754
  H       2.256827     -2.831375      6.252276
  H      -0.166108     -2.378277      6.516869
  N      -4.215012     -2.289630      4.884828
  H      -4.346741     -1.353009      4.502298
  H      -4.311205     -2.221634      5.898660
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474361478357
  N      -3.654689     -3.362392      2.074818
  C      -3.574773     -4.333780      0.983401
  C      -3.417089     -5.741591      1.531420
  N      -4.354361     -5.958815      2.658109
  C      -5.749245     -6.165778      2.201784
  C      -6.721777     -5.722274      3.283209
  N      -6.277995     -4.443261      3.846774
  Mo     -4.349407     -4.036893      3.841919
  N      -3.324003     -5.229492      5.101856
  C      -2.824337     -6.464786      4.500280
  C      -3.881866     -7.036056      3.561616
  H      -2.597875     -7.220716      5.271796
  H      -1.877724     -6.298558      3.950050
  H      -4.743282     -7.369923      4.157066
  H      -3.506812     -7.895228      2.974792
  H      -7.720904     -5.644783      2.824206
  H      -6.799497     -6.496133      4.073106
  H      -5.897931     -5.539827      1.312578
  H      -5.914298     -7.218848      1.910493
  H      -2.699040     -4.128153      0.341686
  H      -4.463184     -4.273893      0.317550
  H      -2.399943     -5.850996      1.932186
  H      -3.565915     -6.504080      0.744516
  C      -4.363606     -0.982848      1.718907
  C      -3.235202     -2.015301      1.661799
  C      -1.983191     -1.545545      2.445236
  C      -0.839013     -2.502735      2.270074
  C      -0.638152     -3.547103      3.182515
  C       0.379045     -4.482771      2.994564
  C       1.214034     -4.392768      1.875294
  S       2.499680     -5.597991      1.630614
  C       3.920669     -4.824761      2.365712
  C       5.102398     -5.583352      2.394685
  C       6.257454     -5.053977      2.966355
  C       6.254452     -3.765883      3.511112
  C       5.079067     -3.014282      3.477474
  C       3.913542     -3.534571      2.911110
  C       1.021100     -3.358912      0.948157
  C       0.007404     -2.423505      1.153087
  C      -8.408748     -4.376841      5.166730
  C      -7.313112     -3.588389      4.445708
  C      -7.893400     -2.558484      3.426925
  C      -8.437068     -3.164567      2.167417
  C      -7.591584     -3.359502      1.061651
  C      -8.040344     -4.011050     -0.083669
  C      -9.355026     -4.494150     -0.144695
  S      -9.932810     -5.348248     -1.594244
  C      -9.076872     -6.904145     -1.495749
  C      -9.033607     -7.680354     -2.665620
  C      -8.414421     -8.929379     -2.652759
  C      -7.822078     -9.416123     -1.483712
  C      -7.865177     -8.640931     -0.322634
  C      -8.492475     -7.394045     -0.319866
  C     -10.221839     -4.273948      0.932467
  C      -9.764678     -3.606928      2.070572
  C      -4.619348     -4.899922      7.202073
  C      -3.244068     -5.151475      6.568456
  C      -2.217275     -4.118060      7.067851
  C      -0.760668     -4.417436      6.796062
  C      -0.232885     -5.718582      6.823298
  C       1.123621     -5.961460      6.619073
  C       2.008315     -4.892664      6.416951
  S       3.729479     -5.129684      6.058909
  C       4.241315     -6.401461      7.184653
  C       3.726663     -6.546008      8.481496
  C       4.235870     -7.533019      9.324765
  C       5.272157     -8.369453      8.898252
  C       5.793492     -8.215255      7.611323
  C       5.276703     -7.245061      6.751933
  C       1.501112     -3.587112      6.395368
  C       0.135115     -3.364022      6.566359
  H      -4.775315     -0.886401      2.732273
  H      -4.004769      0.007615      1.399876
  H      -5.185775     -1.278094      1.052106
  H      -2.923866     -2.082348      0.602495
  H      -2.253933     -1.466847      3.509172
  H      -1.700938     -0.544253      2.082524
  H      -1.280031     -3.628383      4.060549
  H       0.543158     -5.273448      3.728033
  H       5.109588     -6.592783      1.977815
  H       7.168091     -5.655947      2.987615
  H       7.159315     -3.355817      3.961464
  H       5.059601     -2.009708      3.904689
  H       2.998735     -2.942088      2.900438
  H       1.675702     -3.287625      0.078106
  H      -0.132686     -1.616233      0.429209
  H      -9.072434     -3.683314      5.702881
  H      -7.967623     -5.064545      5.902494
  H      -9.028303     -4.964526      4.475096
  H      -6.793774     -2.974185      5.196571
  H      -7.075604     -1.867971      3.173289
  H      -8.674457     -1.976255      3.941983
  H      -6.560313     -3.004667      1.116524
  H      -7.372451     -4.161850     -0.933574
  H      -9.480155     -7.298604     -3.586042
  H      -8.386212     -9.521620     -3.569281
  H      -7.330976    -10.390103     -1.479386
  H      -7.412231     -9.011080      0.599633
  H      -8.528626     -6.802052      0.594794
  H     -11.248862     -4.638225      0.878649
  H     -10.447796     -3.443195      2.906902
  H      -5.325739     -5.682561      6.891991
  H      -5.039501     -3.933566      6.889297
  H      -4.551337     -4.904124      8.300411
  H      -2.922805     -6.145252      6.930700
  H      -2.347812     -4.006828      8.160059
  H      -2.466019     -3.141289      6.624269
  H      -0.891192     -6.570799      6.999901
  H       1.501012     -6.984942      6.622068
  H       2.928597     -5.887879      8.826708
  H       3.825048     -7.640497     10.330578
  H       5.668917     -9.136785      9.564554
  H       6.598993     -8.865142      7.264214
  H       5.667753     -7.138212      5.738004
  H       2.180342     -2.748099      6.234160
  H      -0.247262     -2.341192      6.525936
  N      -4.231101     -2.290047      4.921521
  H      -4.370069     -1.354947      4.538538
  H      -4.303790     -2.218035      5.936931
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474249463568
  N      -3.668235     -3.361229      2.075019
  C      -3.592237     -4.328948      0.979982
  C      -3.446964     -5.740902      1.521175
  N      -4.386437     -5.955882      2.646469
  C      -5.783467     -6.146742      2.190011
  C      -6.748952     -5.705911      3.278610
  N      -6.293392     -4.436392      3.852934
  Mo     -4.362603     -4.040731      3.841043
  N      -3.341746     -5.248203      5.089422
  C      -2.859904     -6.488139      4.482801
  C      -3.925223     -7.043127      3.543722
  H      -2.640810     -7.249456      5.251335
  H      -1.912888     -6.331838      3.930769
  H      -4.789398     -7.370601      4.138715
  H      -3.560316     -7.903221      2.951889
  H      -7.748906     -5.614846      2.824012
  H      -6.830922     -6.486803      4.061196
  H      -5.928411     -5.510954      1.307035
  H      -5.958153     -7.195752      1.889166
  H      -2.713587     -4.127037      0.341079
  H      -4.478679     -4.259571      0.312470
  H      -2.430970     -5.861728      1.921597
  H      -3.602415     -6.497806      0.730181
  C      -4.360962     -0.976505      1.710722
  C      -3.238054     -2.015688      1.667416
  C      -1.992611     -1.552241      2.465396
  C      -0.850991     -2.515464      2.306699
  C      -0.662051     -3.554857      3.227551
  C       0.354764     -4.494151      3.055331
  C       1.199148     -4.414633      1.941924
  S       2.479875     -5.628095      1.712235
  C       3.909402     -4.840503      2.414489
  C       5.078282     -5.615531      2.489779
  C       6.238980     -5.075601      3.039963
  C       6.254725     -3.760221      3.514907
  C       5.092969     -2.991390      3.431738
  C       3.921790     -3.522152      2.887411
  C       1.017832     -3.386091      1.006773
  C       0.005968     -2.445742      1.197225
  C      -8.414106     -4.366637      5.190094
  C      -7.321830     -3.580321      4.461398
  C      -7.906938     -2.553341      3.443596
  C      -8.451272     -3.166065      2.187710
  C      -7.605414     -3.366342      1.083312
  C      -8.055211     -4.016855     -0.061915
  C      -9.370347     -4.498292     -0.122689
  S      -9.950573     -5.347703     -1.574068
  C      -9.066610     -6.888866     -1.497804
  C      -9.037314     -7.664405     -2.668448
  C      -8.395065     -8.901898     -2.670356
  C      -7.764828     -9.376439     -1.516140
  C      -7.792315     -8.600645     -0.354868
  C      -8.442893     -7.366001     -0.337103
  C     -10.235820     -4.279625      0.956063
  C      -9.778314     -3.610693      2.093064
  C      -4.598884     -4.893568      7.207948
  C      -3.237134     -5.166159      6.553980
  C      -2.189937     -4.142853      7.029294
  C      -0.742417     -4.459717      6.730527
  C      -0.231207     -5.767736      6.735195
  C       1.119493     -6.025327      6.511021
  C       2.014857     -4.965719      6.307931
  S       3.731799     -5.221432      5.941219
  C       4.260507     -6.418332      7.139227
  C       3.719775     -6.518775      8.429531
  C       4.241784     -7.445698      9.331264
  C       5.316165     -8.264381      8.969833
  C       5.863236     -8.153421      7.689128
  C       5.334839     -7.244328      6.772073
  C       1.523567     -3.653814      6.304088
  C       0.163117     -3.415316      6.496938
  H      -4.788558     -0.880975      2.717256
  H      -3.991113      0.012731      1.400563
  H      -5.174247     -1.264228      1.029858
  H      -2.915193     -2.083857      0.611673
  H      -2.274886     -1.469864      3.526018
  H      -1.700455     -0.553054      2.104715
  H      -1.313809     -3.629866      4.098780
  H       0.508805     -5.281710      3.794495
  H       5.071584     -6.644399      2.123131
  H       7.139605     -5.690082      3.097848
  H       7.164063     -3.341451      3.947925
  H       5.088576     -1.964669      3.802988
  H       3.017993     -2.915090      2.836147
  H       1.679650     -3.322932      0.141615
  H      -0.125071     -1.642626      0.467112
  H      -9.073338     -3.671767      5.729957
  H      -7.969238     -5.054360      5.923596
  H      -9.039087     -4.954015      4.503164
  H      -6.797249     -2.965633      5.208266
  H      -7.090408     -1.862955      3.185594
  H      -8.687325     -1.970730      3.959297
  H      -6.573777     -3.013599      1.138109
  H      -7.387738     -4.168214     -0.911999
  H      -9.512820     -7.291208     -3.577834
  H      -8.378547     -9.494298     -3.587051
  H      -7.255677    -10.341091     -1.523652
  H      -7.308440     -8.960753      0.555590
  H      -8.465843     -6.772756      0.576969
  H     -11.262991     -4.643582      0.902995
  H     -10.461262     -3.445252      2.929244
  H      -5.321188     -5.666625      6.910669
  H      -5.009515     -3.921847      6.898227
  H      -4.514521     -4.895173      8.305178
  H      -2.921838     -6.162383      6.914717
  H      -2.298297     -4.023723      8.123085
  H      -2.436367     -3.166048      6.584645
  H      -0.897634     -6.613514      6.912406
  H       1.484600     -7.053228      6.501701
  H       2.891027     -5.874058      8.724084
  H       3.810140     -7.519445     10.331409
  H       5.722693     -8.984276      9.681642
  H       6.699240     -8.789642      7.392682
  H       5.748019     -7.171424      5.764200
  H       2.211883     -2.821252      6.148588
  H      -0.205983     -2.386861      6.477306
  N      -4.230160     -2.300657      4.929998
  H      -4.356529     -1.360950      4.554405
  H      -4.312746     -2.236287      5.945443
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474410587361
  N      -3.663480     -3.344114      2.067220
  C      -3.579263     -4.318417      0.978547
  C      -3.417860     -5.724797      1.529485
  N      -4.354175     -5.942093      2.656973
  C      -5.748814     -6.152040      2.201966
  C      -6.720061     -5.712369      3.286002
  N      -6.278473     -4.433193      3.850413
  Mo     -4.351765     -4.018119      3.837742
  N      -3.319610     -5.205660      5.096522
  C      -2.822233     -6.443406      4.497871
  C      -3.880419     -7.017452      3.561987
  H      -2.594100     -7.196985      5.271321
  H      -1.876787     -6.278981      3.945304
  H      -4.740981     -7.350703      4.159020
  H      -3.505394     -7.877441      2.976346
  H      -7.720539     -5.635986      2.829452
  H      -6.794338     -6.487652      4.074895
  H      -5.900147     -5.525561      1.313535
  H      -5.911696     -7.205427      1.910092
  H      -2.703740     -4.111631      0.336961
  H      -4.467312     -4.262898      0.311889
  H      -2.400273     -5.831254      1.929943
  H      -3.565311     -6.489054      0.744039
  C      -4.369683     -0.963738      1.698657
  C      -3.242654     -1.998206      1.651194
  C      -1.993529     -1.527923      2.438319
  C      -0.850969     -2.488462      2.271287
  C      -0.658329     -3.531871      3.186551
  C       0.357219     -4.470790      3.005836
  C       1.197791     -4.385874      1.890143
  S       2.479771     -5.596521      1.652755
  C       3.902798     -4.823200      2.383788
  C       5.073266     -5.596967      2.447465
  C       6.229328     -5.067540      3.017205
  C       6.238615     -3.764323      3.524698
  C       5.075017     -2.997066      3.454437
  C       3.908501     -3.517302      2.890283
  C       1.012378     -3.353593      0.959817
  C       0.000780     -2.414458      1.158022
  C      -8.399565     -4.374556      5.189103
  C      -7.315346     -3.583063      4.453996
  C      -7.911507     -2.565290      3.432652
  C      -8.459870     -3.187497      2.183331
  C      -7.619975     -3.388386      1.074613
  C      -8.073015     -4.047899     -0.064011
  C      -9.385596     -4.537657     -0.113619
  S      -9.969507     -5.401710     -1.554538
  C      -9.065663     -6.931299     -1.479205
  C      -9.017673     -7.700566     -2.653380
  C      -8.358072     -8.928858     -2.656979
  C      -7.729885     -9.400820     -1.500577
  C      -7.776448     -8.631544     -0.335607
  C      -8.443438     -7.405699     -0.316428
  C     -10.245912     -4.316922      0.968688
  C      -9.785232     -3.638937      2.098914
  C      -4.602209     -4.851230      7.199403
  C      -3.232025     -5.120995      6.562276
  C      -2.193177     -4.095554      7.052145
  C      -0.741468     -4.411661      6.774934
  C      -0.228522     -5.718772      6.800960
  C       1.124645     -5.977152      6.593622
  C       2.020855     -4.918612      6.388789
  S       3.739633     -5.175623      6.032461
  C       4.235922     -6.447035      7.165734
  C       3.693824     -6.598071      8.450622
  C       4.189848     -7.584750      9.302119
  C       5.239559     -8.414524      8.895895
  C       5.787736     -8.254100      7.620947
  C       5.284795     -7.284028      6.753238
  C       1.528187     -3.607396      6.366182
  C       0.165299     -3.368609      6.540886
  H      -4.788977     -0.864651      2.708427
  H      -4.006935      0.025436      1.380182
  H      -5.187447     -1.258799      1.026299
  H      -2.926561     -2.068920      0.593577
  H      -2.268295     -1.445312      3.500924
  H      -1.707571     -0.528295      2.073823
  H      -1.306187     -3.610340      4.060267
  H       0.514327     -5.261284      3.741091
  H       5.070958     -6.617471      2.058228
  H       7.131069     -5.681210      3.066010
  H       7.144064     -3.354200      3.973821
  H       5.065300     -1.980231      3.851872
  H       3.002718     -2.912270      2.850931
  H       1.671186     -3.286345      0.092656
  H      -0.133459     -1.608433      0.431680
  H      -9.063646     -3.682192      5.726237
  H      -7.947663     -5.054312      5.925728
  H      -9.020823     -4.971017      4.506683
  H      -6.795149     -2.960047      5.196957
  H      -7.100604     -1.871316      3.166490
  H      -8.692678     -1.984268      3.948926
  H      -6.590053     -3.029770      1.121073
  H      -7.409550     -4.200453     -0.917022
  H      -9.492178     -7.329507     -3.564175
  H      -8.327159     -9.516400     -3.576412
  H      -7.207752    -10.358498     -1.509199
  H      -7.294424     -8.989820      0.576564
  H      -8.481000     -6.817483      0.600602
  H     -11.270969     -4.687969      0.924543
  H     -10.463831     -3.472978      2.938507
  H      -5.318895     -5.626611      6.894688
  H      -5.011458     -3.880870      6.883446
  H      -4.530875     -4.851247      8.297582
  H      -2.918580     -6.116008      6.927971
  H      -2.317585     -3.978043      8.144389
  H      -2.433809     -3.118644      6.604863
  H      -0.896267     -6.563381      6.979326
  H       1.490677     -7.004780      6.597589
  H       2.884523     -5.945510      8.779872
  H       3.757659     -7.697449     10.298373
  H       5.625905     -9.181582      9.568622
  H       6.604129     -8.898641      7.289740
  H       5.697600     -7.171833      5.748566
  H       2.216696     -2.776006      6.205045
  H      -0.205337     -2.341316      6.502647
  N      -4.239623     -2.270447      4.916363
  H      -4.368223     -1.333923      4.533260
  H      -4.321782     -2.198534      5.931210
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474232667130
  N      -3.659460     -3.395451      2.076454
  C      -3.579620     -4.377961      0.994869
  C      -3.428245     -5.781107      1.556329
  N      -4.369540     -5.984076      2.682314
  C      -5.764113     -6.188123      2.224056
  C      -6.737375     -5.731833      3.299652
  N      -6.288366     -4.451371      3.856496
  Mo     -4.358503     -4.051763      3.849385
  N      -3.340609     -5.237894      5.121180
  C      -2.846512     -6.481395      4.531972
  C      -3.904816     -7.055741      3.596294
  H      -2.625471     -7.231324      5.310910
  H      -1.898005     -6.325261      3.981952
  H      -4.769238     -7.380044      4.192639
  H      -3.532743     -7.921846      3.017840
  H      -7.735213     -5.652291      2.837622
  H      -6.821008     -6.500136      4.094404
  H      -5.907388     -5.568745      1.329479
  H      -5.933118     -7.242772      1.940737
  H      -2.702039     -4.181206      0.353008
  H      -4.466411     -4.321982      0.326530
  H      -2.412581     -5.890857      1.960675
  H      -3.578078     -6.550171      0.776011
  C      -4.372831     -1.022259      1.691305
  C      -3.241816     -2.052501      1.648540
  C      -1.992294     -1.569108      2.427732
  C      -0.843847     -2.523833      2.267003
  C      -0.635527     -3.550298      3.197774
  C       0.388136     -4.482016      3.026285
  C       1.220948     -4.407666      1.904236
  S       2.513900     -5.609317      1.680439
  C       3.935880     -4.805425      2.380392
  C       5.129708     -5.545238      2.397638
  C       6.288154     -4.988000      2.934984
  C       6.276049     -3.691175      3.458318
  C       5.088356     -2.958750      3.437502
  C       3.919726     -3.506474      2.904461
  C       1.019616     -3.392845      0.958024
  C       0.000819     -2.459579      1.147722
  C      -8.423056     -4.368831      5.171023
  C      -7.319600     -3.588924      4.452474
  C      -7.889074     -2.552751      3.433283
  C      -8.431045     -3.152323      2.170300
  C      -7.581857     -3.347978      1.067611
  C      -8.028562     -3.994078     -0.081135
  C      -9.345091     -4.471329     -0.148697
  S      -9.920830     -5.321625     -1.600812
  C      -9.052938     -6.871261     -1.510020
  C      -8.983024     -7.631516     -2.688946
  C      -8.351851     -8.874655     -2.681864
  C      -7.774647     -9.371234     -1.509401
  C      -7.844198     -8.611781     -0.339143
  C      -8.482976     -7.370874     -0.330895
  C     -10.215799     -4.249312      0.924820
  C      -9.760595     -3.586733      2.066235
  C      -4.635541     -4.882736      7.218084
  C      -3.261361     -5.147636      6.587352
  C      -2.228907     -4.116548      7.079358
  C      -0.775109     -4.425585      6.805094
  C      -0.255434     -5.729951      6.832931
  C       1.098012     -5.982157      6.620057
  C       1.988365     -4.919602      6.410012
  S       3.703508     -5.167427      6.031411
  C       4.233459     -6.419224      7.171211
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  C       4.311548     -7.478271      9.346828
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  C       1.489147     -3.610974      6.387689
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  H      -4.788665     -0.916303      2.702096
  H      -4.015036     -0.034452      1.363186
  H      -5.192064     -1.326287      1.024636
  H      -2.928727     -2.131076      0.590574
  H      -2.264236     -1.477083      3.490304
  H      -1.712973     -0.571628      2.052391
  H      -1.275556     -3.619289      4.078145
  H       0.558524     -5.257500      3.774365
  H       5.143894     -6.561969      1.999229
  H       7.208364     -5.575514      2.947519
  H       7.183294     -3.259836      3.883283
  H       5.061852     -1.947702      3.848765
  H       2.995490     -2.928631      2.903533
  H       1.672625     -3.333293      0.085928
  H      -0.144758     -1.666117      0.409797
  H      -9.082602     -3.670072      5.705487
  H      -7.989096     -5.059802      5.908011
  H      -9.045552     -4.951741      4.478027
  H      -6.797865     -2.979032      5.205113
  H      -7.065475     -1.867197      3.184613
  H      -8.668288     -1.966175      3.946159
  H      -6.548988     -2.999049      1.128295
  H      -7.357388     -4.146468     -0.928173
  H      -9.417803     -7.241788     -3.611680
  H      -8.302945     -9.454689     -3.605274
  H      -7.274716    -10.340728     -1.509449
  H      -7.402928     -8.989681      0.585666
  H      -8.539675     -6.790757      0.590515
  H     -11.243670     -4.610511      0.866591
  H     -10.446353     -3.422449      2.900307
  H      -5.346873     -5.662632      6.912574
  H      -5.048759     -3.915699      6.898176
  H      -4.568714     -4.879648      8.316514
  H      -2.945790     -6.140280      6.957719
  H      -2.356707     -3.998975      8.171213
  H      -2.473325     -3.141026      6.630708
  H      -0.918623     -6.577608      7.013441
  H       1.468167     -7.008254      6.620671
  H       3.038030     -5.801804      8.866384
  H       3.956518     -7.536733     10.377635
  H       5.697048     -9.126903      9.560787
  H       6.500846     -8.967097      7.203159
  H       5.546019     -7.256579      5.672471
  H       2.172110     -2.776875      6.217039
  H      -0.250550     -2.353609      6.524112
  N      -4.236444     -2.296195      4.913945
  H      -4.359430     -1.362226      4.522368
  H      -4.318071     -2.214782      5.928032
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474437014171
  N      -3.660956     -3.367343      2.073663
  C      -3.578800     -4.344989      0.987835
  C      -3.424268     -5.750437      1.542958
  N      -4.363956     -5.960650      2.669004
  C      -5.758607     -6.165513      2.211529
  C      -6.730744     -5.718285      3.291790
  N      -6.284134     -4.440023      3.854709
  Mo     -4.355661     -4.033682      3.844730
  N      -3.332072     -5.222621      5.108952
  C      -2.837832     -6.463573      4.514391
  C      -3.896468     -7.035642      3.577744
  H      -2.614389     -7.216189      5.290068
  H      -1.890589     -6.304132      3.963415
  H      -4.759631     -7.363937      4.173758
  H      -3.523716     -7.898590      2.995022
  H      -7.729658     -5.638154      2.832289
  H      -6.810999     -6.491345      4.082286
  H      -5.904959     -5.541022      1.320883
  H      -5.925509     -7.218952      1.922268
  H      -2.701440     -4.143525      0.347097
  H      -4.465546     -4.287846      0.319538
  H      -2.407996     -5.859994      1.945859
  H      -3.573207     -6.516226      0.759259
  C      -4.367556     -0.989513      1.697036
  C      -3.239536     -2.023037      1.653561
  C      -1.991218     -1.548060      2.439722
  C      -0.846214     -2.506595      2.277404
  C      -0.646762     -3.541180      3.201257
  C       0.372350     -4.477312      3.026072
  C       1.209362     -4.398850      1.907238
  S       2.495228     -5.606654      1.676213
  C       3.919587     -4.818878      2.389101
  C       5.099182     -5.579842      2.435797
  C       6.257489     -5.037960      2.989006
  C       6.259707     -3.735091      3.497374
  C       5.086547     -2.981039      3.445425
  C       3.917917     -3.513622      2.897362
  C       1.017368     -3.375275      0.968678
  C       0.002778     -2.438304      1.161726
  C      -8.412724     -4.368417      5.180479
  C      -7.317817     -3.583350      4.454480
  C      -7.899015     -2.557076      3.432845
  C      -8.442027     -3.169864      2.176621
  C      -7.594201     -3.373463      1.074380
  C      -8.041761     -4.027834     -0.069240
  C      -9.357319     -4.508368     -0.131093
  S      -9.935046     -5.366747     -1.577740
  C      -9.051893     -6.907793     -1.489516
  C      -8.989133     -7.674067     -2.664907
  C      -8.346584     -8.911400     -2.658358
  C      -7.750293     -9.395603     -1.490259
  C      -7.812145     -8.629735     -0.323719
  C      -8.462577     -7.394951     -0.314789
  C     -10.225768     -4.282713      0.943607
  C      -9.770035     -3.610588      2.079341
  C      -4.618106     -4.869096      7.210777
  C      -3.246497     -5.134253      6.574703
  C      -2.212223     -4.103122      7.062375
  C      -0.759219     -4.411767      6.783038
  C      -0.238917     -5.715940      6.810317
  C       1.115048     -5.967312      6.599675
  C       2.004864     -4.904291      6.390241
  S       3.723509     -5.151843      6.027155
  C       4.229680     -6.426692      7.152210
  C       3.706253     -6.574863      8.445191
  C       4.209823     -7.564153      9.289148
  C       5.248971     -8.399379      8.867126
  C       5.778805     -8.241746      7.584139
  C       5.267854     -7.269044      6.724010
  C       1.504975     -3.595845      6.366894
  C       0.141299     -3.364202      6.544922
  H      -4.788262     -0.888311      2.706158
  H      -4.005240     -0.000873      1.376432
  H      -5.184266     -1.287095      1.024449
  H      -2.922915     -2.097032      0.596314
  H      -2.266214     -1.461114      3.501933
  H      -1.706898     -0.549468      2.071153
  H      -1.291374     -3.614214      4.077943
  H       0.535082     -5.260277      3.768130
  H       5.102304     -6.600397      2.046769
  H       7.166510     -5.641725      3.024507
  H       7.166926     -3.315325      3.933834
  H       5.071269     -1.964801      3.844244
  H       3.004860     -2.918828      2.872095
  H       1.673588     -3.312769      0.099194
  H      -0.136241     -1.638779      0.429112
  H      -9.074561     -3.672377      5.715628
  H      -7.970833     -5.053984      5.917789
  H      -9.034458     -4.957808      4.492326
  H      -6.797078     -2.966890      5.202478
  H      -7.080889     -1.868087      3.175907
  H      -8.679749     -1.972355      3.945549
  H      -6.562013     -3.022496      1.130711
  H      -7.371865     -4.183639     -0.916632
  H      -9.438510     -7.293593     -3.584494
  H      -8.303559     -9.496370     -3.578945
  H      -7.241286    -10.360364     -1.490872
  H      -7.355670     -8.997855      0.597640
  H      -8.513065     -6.809630      0.603552
  H     -11.252854     -4.646857      0.890061
  H     -10.454593     -3.441949      2.913541
  H      -5.331147     -5.648354      6.907538
  H      -5.031816     -3.901469      6.892838
  H      -4.547145     -4.866470      8.308958
  H      -2.929390     -6.127139      6.942992
  H      -2.335881     -3.985009      8.154637
  H      -2.458816     -3.127943      6.614256
  H      -0.901429     -6.563832      6.992244
  H       1.486556     -6.992969      6.604225
  H       2.905657     -5.917843      8.786622
  H       3.792264     -7.674596     10.291869
  H       5.641434     -9.168429      9.534016
  H       6.586740     -8.890550      7.240717
  H       5.665870     -7.158951      5.713151
  H       2.188334     -2.761030      6.201435
  H      -0.235099     -2.339068      6.505338
  N      -4.237316     -2.282900      4.917432
  H      -4.358952     -1.346709      4.531194
  H      -4.319694     -2.207146      5.931947
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474280139556
  N      -3.669334     -3.330555      2.062104
  C      -3.587343     -4.294426      0.963958
  C      -3.422874     -5.705792      1.501004
  N      -4.355235     -5.935131      2.629388
  C      -5.751022     -6.142956      2.176956
  C      -6.719528     -5.715468      3.268332
  N      -6.277766     -4.441360      3.843875
  Mo     -4.352013     -4.022517      3.828299
  N      -3.314976     -5.220347      5.073016
  C      -2.816967     -6.451186      4.460805
  C      -3.876907     -7.018302      3.522614
  H      -2.584454     -7.211718      5.226064
  H      -1.873853     -6.279242      3.906696
  H      -4.735124     -7.358829      4.118936
  H      -3.502194     -7.871921      2.927532
  H      -7.721553     -5.635766      2.815540
  H      -6.790335     -6.498611      4.049785
  H      -5.906259     -5.508232      1.295081
  H      -5.913077     -7.193773      1.875513
  H      -2.713638     -4.080778      0.322175
  H      -4.477105     -4.233289      0.300070
  H      -2.403920     -5.814661      1.897279
  H      -3.571645     -6.462742      0.708739
  C      -4.364774     -0.942638      1.720499
  C      -3.243149     -1.982265      1.659808
  C      -1.990146     -1.527391      2.449831
  C      -0.854658     -2.494737      2.273752
  C      -0.669498     -3.547167      3.180182
  C       0.337975     -4.492914      2.990548
  C       1.177765     -4.405851      1.874393
  S       2.448870     -5.625556      1.625107
  C       3.877138     -4.873975      2.368282
  C       5.030965     -5.670129      2.454711
  C       6.188953     -5.159102      3.037278
  C       6.216819     -3.852241      3.534622
  C       5.069816     -3.062706      3.441411
  C       3.901446     -3.564411      2.864520
  C       1.000164     -3.364111      0.953114
  C      -0.003542     -2.418369      1.160179
  C      -8.391602     -4.399467      5.195387
  C      -7.313545     -3.599228      4.460805
  C      -7.918490     -2.575192      3.451104
  C      -8.477151     -3.191123      2.203253
  C      -7.645895     -3.388136      1.087292
  C      -8.107691     -4.042944     -0.050339
  C      -9.420665     -4.532529     -0.091654
  S     -10.016480     -5.392002     -1.530224
  C      -9.085995     -6.906685     -1.484525
  C      -9.045572     -7.666073     -2.665308
  C      -8.367051     -8.883879     -2.689347
  C      -7.712079     -9.354364     -1.547352
  C      -7.751118     -8.594760     -0.375690
  C      -8.437202     -7.380106     -0.335826
  C     -10.272548     -4.315748      0.998039
  C      -9.803157     -3.641852      2.127207
  C      -4.599180     -4.894019      7.179667
  C      -3.228224     -5.152786      6.539725
  C      -2.192478     -4.130485      7.043010
  C      -0.739816     -4.437780      6.760939
  C      -0.220640     -5.742568      6.778843
  C       1.134131     -5.993359      6.572673
  C       2.025928     -4.929264      6.377080
  S       3.747876     -5.172799      6.026462
  C       4.267253     -6.395978      7.201945
  C       3.777957     -6.468319      8.514690
  C       4.291059     -7.419540      9.395743
  C       5.306978     -8.290938      8.990548
  C       5.803822     -8.208069      7.687570
  C       5.282566     -7.274111      6.791382
  C       1.526759     -3.620338      6.360862
  C       0.162449     -3.389131      6.534532
  H      -4.782840     -0.853190      2.731712
  H      -3.997411      0.048273      1.412900
  H      -5.184536     -1.226006      1.045628
  H      -2.929112     -2.042916      0.600937
  H      -2.262906     -1.452332      3.513499
  H      -1.697566     -0.526513      2.094118
  H      -1.317389     -3.627775      4.053668
  H       0.489281     -5.290627      3.719245
  H       5.014025     -6.693365      2.073036
  H       7.077615     -5.789947      3.103721
  H       7.123755     -3.456373      3.993437
  H       5.074621     -2.042644      3.830611
  H       3.008396     -2.942087      2.807411
  H       1.658566     -3.295167      0.085786
  H      -0.131980     -1.605384      0.440581
  H      -9.053912     -3.713046      5.742233
  H      -7.934091     -5.084454      5.923650
  H      -9.015697     -4.991382      4.511574
  H      -6.790707     -2.981103      5.205989
  H      -7.110057     -1.879251      3.182555
  H      -8.695680     -1.997750      3.977280
  H      -6.615487     -3.030346      1.127290
  H      -7.450488     -4.192126     -0.908783
  H      -9.540723     -7.295441     -3.565196
  H      -8.342157     -9.463885     -3.613736
  H      -7.175017    -10.303467     -1.572186
  H      -7.248325     -8.952272      0.525508
  H      -8.469145     -6.799437      0.586272
  H     -11.297665     -4.687408      0.960909
  H     -10.475162     -3.479530      2.972816
  H      -5.313948     -5.667571      6.866014
  H      -5.010793     -3.921032      6.875115
  H      -4.527912     -4.906548      8.277777
  H      -2.912392     -6.151321      6.893627
  H      -2.317221     -4.029275      8.136850
  H      -2.436826     -3.148167      6.609797
  H      -0.884612     -6.591295      6.951752
  H       1.504769     -7.019264      6.571543
  H       2.996273     -5.782218      8.842409
  H       3.899857     -7.471211     10.413739
  H       5.707328     -9.029792      9.686274
  H       6.593669     -8.885399      7.357556
  H       5.654701     -7.222161      5.766173
  H       2.211695     -2.784387      6.208207
  H      -0.212523     -2.363107      6.504161
  N      -4.240123     -2.285020      4.922624
  H      -4.359837     -1.343617      4.548889
  H      -4.316341     -2.221995      5.938520
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474444133038
  N      -3.662187     -3.358854      2.074213
  C      -3.578680     -4.333255      0.985542
  C      -3.421480     -5.740127      1.536476
  N      -4.359963     -5.955598      2.662511
  C      -5.754365     -6.162662      2.205328
  C      -6.726861     -5.721022      3.287518
  N      -6.282935     -4.443197      3.853398
  Mo     -4.355573     -4.031844      3.843551
  N      -3.329722     -5.222222      5.104318
  C      -2.832497     -6.460297      4.506278
  C      -3.889649     -7.032188      3.567914
  H      -2.607241     -7.214588      5.279835
  H      -1.885605     -6.296966      3.955750
  H      -4.751946     -7.364518      4.162934
  H      -3.514753     -7.892384      2.982511
  H      -7.726259     -5.642024      2.828914
  H      -6.804691     -6.496448      4.075947
  H      -5.902852     -5.535999      1.316596
  H      -5.918757     -7.215690      1.913140
  H      -2.701661     -4.128556      0.345371
  H      -4.465526     -4.275563      0.317427
  H      -2.404755     -5.849098      1.938397
  H      -3.569502     -6.503838      0.750577
  C      -4.362154     -0.976984      1.708366
  C      -3.237449     -2.013916      1.659530
  C      -1.986912     -1.546398      2.446615
  C      -0.846778     -2.510416      2.282514
  C      -0.652045     -3.546641      3.205496
  C       0.361681     -4.488246      3.028737
  C       1.197322     -4.414223      1.908603
  S       2.474947     -5.630147      1.674595
  C       3.906629     -4.850260      2.381494
  C       5.078719     -5.622260      2.435161
  C       6.242324     -5.086640      2.983383
  C       6.257318     -3.779206      3.479650
  C       5.091707     -3.014054      3.420277
  C       3.917909     -3.540208      2.877110
  C       1.009905     -3.389114      0.970763
  C       0.001138     -2.446232      1.165787
  C      -8.408636     -4.380738      5.184190
  C      -7.318133     -3.590868      4.456840
  C      -7.905668     -2.564570      3.438672
  C      -8.455034     -3.177206      2.185066
  C      -7.614245     -3.376813      1.076603
  C      -8.067867     -4.030861     -0.064842
  C      -9.382404     -4.515197     -0.118244
  S      -9.968091     -5.373264     -1.561817
  C      -9.061973     -6.901995     -1.494593
  C      -9.006169     -7.662264     -2.674174
  C      -8.346383     -8.890524     -2.682721
  C      -7.725693     -9.371090     -1.525921
  C      -7.780368     -8.610953     -0.355235
  C      -8.447937     -7.385603     -0.331062
  C     -10.244068     -4.293313      0.962639
  C      -9.782502     -3.621164      2.096025
  C      -4.617541     -4.877128      7.206310
  C      -3.245090     -5.138312      6.570410
  C      -2.212851     -4.107237      7.062319
  C      -0.759217     -4.412371      6.782743
  C      -0.237180     -5.715971      6.802545
  C       1.117477     -5.964194      6.592483
  C       2.006218     -4.898671      6.391403
  S       3.726241     -5.141100      6.031194
  C       4.237965     -6.404134      7.167098
  C       3.719355     -6.539553      8.463433
  C       4.226864     -7.519703      9.315630
  C       5.265346     -8.358180      8.898429
  C       5.790530     -8.213060      7.612073
  C       5.275586     -7.249658      6.743888
  C       1.504493     -3.590786      6.375238
  C       0.140239     -3.362125      6.552448
  H      -4.782853     -0.879876      2.717879
  H      -3.996632      0.012162      1.393000
  H      -5.179699     -1.268329      1.034137
  H      -2.921738     -2.084335      0.601769
  H      -2.261015     -1.460383      3.509108
  H      -1.697775     -0.548373      2.080231
  H      -1.296449     -3.616887      4.082513
  H       0.520808     -5.272531      3.770198
  H       5.071914     -6.646156      2.055041
  H       7.145426     -5.698882      3.024400
  H       7.168631     -3.364306      3.912219
  H       5.086519     -1.993925      3.809297
  H       3.010927     -2.936491      2.845536
  H       1.665081     -3.330171      0.100249
  H      -0.134408     -1.645660      0.433670
  H      -9.071196     -3.687739      5.722381
  H      -7.962715     -5.066332      5.919046
  H      -9.030375     -4.970733      4.496545
  H      -6.797625     -2.974005      5.204658
  H      -7.089871     -1.874139      3.178194
  H      -8.684596     -1.981432      3.955908
  H      -6.582812     -3.022534      1.126065
  H      -7.403423     -4.183577     -0.917094
  H      -9.474494     -7.284146     -3.585232
  H      -8.309047     -9.470963     -3.606420
  H      -7.203210    -10.328539     -1.538468
  H      -7.304667     -8.976386      0.557420
  H      -8.492513     -6.804629      0.590351
  H     -11.270448     -4.660356      0.915758
  H     -10.461864     -3.455522      2.935073
  H      -5.329460     -5.656176      6.899917
  H      -5.032088     -3.908870      6.891265
  H      -4.547467     -4.877968      8.304556
  H      -2.926654     -6.131912      6.935612
  H      -2.337345     -3.993566      8.154956
  H      -2.460960     -3.130846      6.617728
  H      -0.898917     -6.565904      6.977759
  H       1.490327     -6.989351      6.591185
  H       2.919338     -5.879825      8.800974
  H       3.812979     -7.620327     10.320909
  H       5.660935     -9.120021      9.571719
  H       6.597949     -8.864484      7.272463
  H       5.670016     -7.149351      5.730628
  H       2.187025     -2.753898      6.217102
  H      -0.237362     -2.337182      6.519328
  N      -4.242159     -2.283613      4.920735
  H      -4.355969     -1.345456      4.537006
  H      -4.328941     -2.210646      5.935114
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474416513970
  N      -3.670740     -3.364482      2.064860
  C      -3.591391     -4.344241      0.980672
  C      -3.431604     -5.748344      1.537663
  N      -4.366397     -5.958099      2.667814
  C      -5.762717     -6.164761      2.216313
  C      -6.730790     -5.717639      3.300243
  N      -6.282556     -4.439025      3.860996
  Mo     -4.354941     -4.029607      3.840827
  N      -3.323907     -5.215479      5.101859
  C      -2.831953     -6.457206      4.506995
  C      -3.894339     -7.031472      3.576028
  H      -2.604319     -7.208408      5.282843
  H      -1.887441     -6.298015      3.951304
  H      -4.754683     -7.359409      4.176301
  H      -3.523613     -7.895021      2.992901
  H      -7.731495     -5.638015      2.844521
  H      -6.807688     -6.490467      4.091311
  H      -5.913352     -5.541207      1.325677
  H      -5.929776     -7.218628      1.928672
  H      -2.717545     -4.142234      0.335341
  H      -4.481419     -4.290384      0.316476
  H      -2.413468     -5.855244      1.936566
  H      -3.582404     -6.515816      0.755960
  C      -4.388261     -0.990618      1.684951
  C      -3.256339     -2.019795      1.639384
  C      -2.006647     -1.538274      2.419056
  C      -0.859967     -2.494602      2.256187
  C      -0.656573     -3.526326      3.182184
  C       0.364099     -4.460719      3.007534
  C       1.198712     -4.383491      1.886920
  S       2.487640     -5.588410      1.658403
  C       3.903440     -4.806443      2.394364
  C       5.072812     -5.579656      2.480161
  C       6.223074     -5.043377      3.055276
  C       6.227364     -3.734088      3.546851
  C       5.064473     -2.967888      3.455859
  C       3.903828     -3.494803      2.885896
  C       1.002297     -3.363263      0.945575
  C      -0.014110     -2.428058      1.138003
  C      -8.409070     -4.366103      5.190077
  C      -7.314699     -3.581762      4.462521
  C      -7.896261     -2.556118      3.440696
  C      -8.436258     -3.170319      2.183965
  C      -7.585915     -3.373220      1.083420
  C      -8.029952     -4.029469     -0.060427
  C      -9.344409     -4.512895     -0.124241
  S      -9.918863     -5.372419     -1.571459
  C      -9.033958     -6.912411     -1.481272
  C      -8.955385     -7.672565     -2.659594
  C      -8.311151     -8.909080     -2.651249
  C      -7.728631     -9.398218     -1.478340
  C      -7.805967     -8.638288     -0.308773
  C      -8.458475     -7.404663     -0.301718
  C     -10.215260     -4.288182      0.948698
  C      -9.763058     -3.614021      2.084700
  C      -4.605463     -4.856841      7.205070
  C      -3.235561     -5.127043      6.567516
  C      -2.197530     -4.099510      7.055080
  C      -0.745594     -4.413134      6.776015
  C      -0.229343     -5.718893      6.805734
  C       1.124004     -5.974971      6.596688
  C       2.017435     -4.915094      6.386646
  S       3.735783     -5.167346      6.025410
  C       4.236220     -6.446934      7.147719
  C       3.717406     -6.589488      8.443251
  C       4.215786     -7.582741      9.285497
  C       5.245521     -8.427471      8.859100
  C       5.770836     -8.275484      7.573632
  C       5.264644     -7.298750      6.715136
  C       1.521610     -3.605096      6.360888
  C       0.158548     -3.368835      6.537396
  H      -4.805882     -0.889216      2.695246
  H      -4.031008     -0.001185      1.361104
  H      -5.206245     -1.292829      1.015882
  H      -2.943883     -2.095252      0.581002
  H      -2.277813     -1.448409      3.481998
  H      -1.726329     -0.540137      2.046128
  H      -1.299651     -3.598813      4.059918
  H       0.530292     -5.240790      3.751822
  H       5.073916     -6.605283      2.104691
  H       7.124055     -5.656570      3.121212
  H       7.128154     -3.318624      4.000420
  H       5.050774     -1.946493      3.841330
  H       2.998181     -2.890746      2.831081
  H       1.656580     -3.301786      0.074557
  H      -0.156414     -1.630943      0.403391
  H      -9.070031     -3.669467      5.725540
  H      -7.966747     -5.051432      5.927340
  H      -9.031820     -4.955573      4.502916
  H      -6.792867     -2.965046      5.209543
  H      -7.078656     -1.866135      3.184720
  H      -8.678364     -1.972416      3.952498
  H      -6.554647     -3.019502      1.141134
  H      -7.358220     -4.184289     -0.906547
  H      -9.393616     -7.287898     -3.582801
  H      -8.255743     -9.489332     -3.574156
  H      -7.218135    -10.362196     -1.477506
  H      -7.360382     -9.010403      0.616299
  H      -8.521498     -6.824040      0.618814
  H     -11.241469     -4.654578      0.893685
  H     -10.449526     -3.446175      2.917494
  H      -5.322029     -5.633023      6.902224
  H      -5.015342     -3.887229      6.887926
  H      -4.533389     -4.854890      8.303192
  H      -2.921232     -6.120918      6.935554
  H      -2.320878     -3.981904      8.147428
  H      -2.440644     -3.123201      6.607667
  H      -0.894824     -6.564363      6.988295
  H       1.492071     -7.001831      6.603147
  H       2.924301     -5.925004      8.787736
  H       3.801964     -7.688907     10.290225
  H       5.634170     -9.199596      9.524685
  H       6.571258     -8.931787      7.226940
  H       5.658629     -7.192853      5.702216
  H       2.207710     -2.772544      6.195373
  H      -0.214388     -2.342473      6.496549
  N      -4.235150     -2.277233      4.910305
  H      -4.357099     -1.341205      4.524016
  H      -4.311242     -2.200168      5.925225
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474449333862
  N      -3.662943     -3.359393      2.073121
  C      -3.579579     -4.336016      0.986416
  C      -3.421944     -5.741715      1.540077
  N      -4.360697     -5.955002      2.666298
  C      -5.755122     -6.161926      2.209153
  C      -6.727670     -5.718090      3.290430
  N      -6.282792     -4.440151      3.855294
  Mo     -4.355372     -4.029373      3.844124
  N      -3.329320     -5.217847      5.106588
  C      -2.833108     -6.457229      4.510407
  C      -3.891011     -7.030280      3.573564
  H      -2.607511     -7.210228      5.285092
  H      -1.886623     -6.295162      3.958923
  H      -4.753392     -7.360839      4.169464
  H      -3.516930     -7.891829      2.989621
  H      -7.726751     -5.638535      2.831156
  H      -6.806665     -6.492594      4.079650
  H      -5.903025     -5.536550      1.319374
  H      -5.920074     -7.215309      1.918555
  H      -2.702985     -4.132360      0.345339
  H      -4.466790     -4.279983      0.318643
  H      -2.405258     -5.849570      1.942414
  H      -3.569655     -6.507011      0.755655
  C      -4.368189     -0.980220      1.701437
  C      -3.241186     -2.014730      1.654690
  C      -1.991099     -1.542265      2.439495
  C      -0.848348     -2.503248      2.275657
  C      -0.649015     -3.536925      3.200481
  C       0.367353     -4.475767      3.024175
  C       1.201271     -4.401375      1.902780
  S       2.482717     -5.613525      1.669955
  C       3.909144     -4.833662      2.387462
  C       5.081953     -5.604200      2.446103
  C       6.241450     -5.068544      3.002951
  C       6.251468     -3.762657      3.503373
  C       5.085042     -2.999097      3.439458
  C       3.915377     -3.525251      2.887483
  C       1.009217     -3.378866      0.963045
  C      -0.002386     -2.438878      1.157464
  C      -8.410491     -4.372723      5.183189
  C      -7.317645     -3.585640      4.456315
  C      -7.901730     -2.560747      3.435040
  C      -8.447183     -3.175904      2.181046
  C      -7.601709     -3.381208      1.077201
  C      -8.051533     -4.037664     -0.064290
  C      -9.366961     -4.519151     -0.122272
  S      -9.948740     -5.379340     -1.566148
  C      -9.050566     -6.912295     -1.488684
  C      -8.983412     -7.672402     -2.667726
  C      -8.329658     -8.903948     -2.668300
  C      -7.726204     -9.387925     -1.503868
  C      -7.792121     -8.627942     -0.333625
  C      -8.453967     -7.399400     -0.317519
  C     -10.232955     -4.292272      0.954109
  C      -9.775041     -3.617706      2.087578
  C      -4.618941     -4.868229      7.206764
  C      -3.246259     -5.132445      6.572669
  C      -2.213230     -4.102250      7.064992
  C      -0.759834     -4.408707      6.785911
  C      -0.237841     -5.712227      6.812333
  C       1.116603     -5.961787      6.602582
  C       2.005295     -4.897434      6.395065
  S       3.724691     -5.140827      6.032931
  C       4.232632     -6.417811      7.154853
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  C       4.226895     -7.548276      9.295581
  C       5.253377     -8.394374      8.864088
  C       5.769783     -8.245675      7.574638
  C       5.257890     -7.270906      6.717283
  C       1.503644     -3.589595      6.372365
  C       0.139579     -3.359840      6.549509
  H      -4.788517     -0.881385      2.710884
  H      -4.005112      0.008909      1.383191
  H      -5.185471     -1.275325      1.028466
  H      -2.926097     -2.087135      0.596875
  H      -2.264158     -1.454966      3.502162
  H      -1.705258     -0.544102      2.070882
  H      -1.291971     -3.607489      4.078515
  H       0.530086     -5.257799      3.767206
  H       5.078747     -6.627223      2.063607
  H       7.145135     -5.679669      3.047788
  H       7.159483     -3.347808      3.942876
  H       5.075941     -1.980288      3.831855
  H       3.007496     -2.923042      2.852953
  H       1.662991     -3.319618      0.091493
  H      -0.141422     -1.640250      0.423874
  H      -9.073053     -3.677766      5.718853
  H      -7.966892     -5.057484      5.920214
  H      -9.031838     -4.963158      4.495598
  H      -6.797521     -2.968154      5.203888
  H      -7.084604     -1.871491      3.175660
  H      -8.681787     -1.976054      3.948826
  H      -6.569696     -3.029210      1.130355
  H      -7.383512     -4.194264     -0.913023
  H      -9.438045     -7.291567     -3.584564
  H      -8.283328     -9.484257     -3.591672
  H      -7.208319    -10.347933     -1.510115
  H      -7.330057     -8.996090      0.584927
  H      -8.507841     -6.818643      0.603529
  H     -11.259903     -4.657263      0.903752
  H     -10.457853     -3.448017      2.923004
  H      -5.331930     -5.646339      6.900470
  H      -5.031321     -3.899480      6.890282
  H      -4.550014     -4.868051      8.305090
  H      -2.929623     -6.126045      6.939459
  H      -2.338238     -3.988778      8.157588
  H      -2.460099     -3.125547      6.620471
  H      -0.899587     -6.561083      6.992758
  H       1.489200     -6.987018      6.606459
  H       2.932491     -5.891354      8.802777
  H       3.820106     -7.651804     10.303449
  H       5.646458     -9.164955      9.528858
  H       6.567625     -8.903038      7.224022
  H       5.644864     -7.167575      5.701418
  H       2.186019     -2.753587      6.208860
  H      -0.237947     -2.335069      6.510974
  N      -4.241335     -2.279725      4.918607
  H      -4.356673     -1.342169      4.533987
  H      -4.323258     -2.205079      5.933246
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474434437979
  N      -3.664557     -3.370216      2.069317
  C      -3.579716     -4.351051      0.986586
  C      -3.420159     -5.754277      1.545865
  N      -4.358246     -5.964389      2.673201
  C      -5.752662     -6.174932      2.217606
  C      -6.724971     -5.728734      3.298108
  N      -6.281581     -4.448204      3.858367
  Mo     -4.354872     -4.034237      3.843570
  N      -3.326736     -5.216512      5.110022
  C      -2.829244     -6.457656      4.518657
  C      -3.886730     -7.035569      3.584350
  H      -2.602820     -7.207367      5.296315
  H      -1.882952     -6.296753      3.966432
  H      -4.748451     -7.365057      4.181787
  H      -3.511684     -7.898817      3.003543
  H      -7.724674     -5.652429      2.839735
  H      -6.801854     -6.500695      4.090042
  H      -5.902128     -5.553007      1.325754
  H      -5.916278     -7.229582      1.930881
  H      -2.703274     -4.148804      0.344845
  H      -4.466851     -4.298957      0.318379
  H      -2.403250     -5.859151      1.948427
  H      -3.566974     -6.522886      0.764518
  C      -4.369636     -0.992161      1.688847
  C      -3.242898     -2.027160      1.645935
  C      -1.992892     -1.552612      2.429479
  C      -0.851800     -2.516536      2.271620
  C      -0.656005     -3.546341      3.201495
  C       0.358362     -4.488360      3.030833
  C       1.194039     -4.420925      1.910275
  S       2.473481     -5.636620      1.684989
  C       3.901929     -4.852578      2.393810
  C       5.070885     -5.627644      2.467432
  C       6.231617     -5.088779      3.018602
  C       6.246740     -3.775162      3.498214
  C       5.084157     -3.007140      3.419339
  C       3.913272     -3.536418      2.872985
  C       1.005471     -3.402409      0.965521
  C      -0.004458     -2.459426      1.154093
  C      -8.404701     -4.388097      5.193228
  C      -7.316202     -3.596814      4.464436
  C      -7.906812     -2.569192      3.449227
  C      -8.456867     -3.179549      2.194871
  C      -7.618013     -3.371579      1.083602
  C      -8.071826     -4.022795     -0.059301
  C      -9.384556     -4.512208     -0.111370
  S      -9.970735     -5.367230     -1.556535
  C      -9.052524     -6.889237     -1.500889
  C      -9.002687     -7.648020     -2.681593
  C      -8.334597     -8.871784     -2.697462
  C      -7.699386     -9.348793     -1.547155
  C      -7.747878     -8.589902     -0.375317
  C      -8.423905     -7.369439     -0.343682
  C     -10.244531     -4.297702      0.972349
  C      -9.782921     -3.627838      2.107117
  C      -4.615440     -4.861654      7.209922
  C      -3.242615     -5.125126      6.575715
  C      -2.211391     -4.090930      7.063206
  C      -0.757513     -4.396207      6.785237
  C      -0.234312     -5.699205      6.812295
  C       1.120581     -5.947545      6.603944
  C       2.008504     -4.882426      6.397083
  S       3.728634     -5.124041      6.037355
  C       4.235441     -6.402513      7.158078
  C       3.721566     -6.545382      8.455549
  C       4.224676     -7.537396      9.296418
  C       5.254417     -8.380458      8.866696
  C       5.774933     -8.228049      7.579347
  C       5.263906     -7.252600      6.722226
  C       1.505622     -3.575054      6.373586
  C       0.141167     -3.346550      6.549332
  H      -4.791026     -0.890654      2.697618
  H      -4.005873     -0.003984      1.368422
  H      -5.186325     -1.288681      1.015783
  H      -2.927607     -2.103490      0.588451
  H      -2.266704     -1.459821      3.491468
  H      -1.705052     -0.556682      2.056417
  H      -1.300546     -3.611607      4.078765
  H       0.518089     -5.267485      3.777572
  H       5.063685     -6.656548      2.101096
  H       7.132267     -5.703383      3.075275
  H       7.155721     -3.357695      3.933216
  H       5.079083     -1.982180      3.795451
  H       3.008385     -2.930500      2.826571
  H       1.660566     -3.348582      0.094615
  H      -0.140889     -1.664040      0.416508
  H      -9.066674     -3.695946      5.733244
  H      -7.956975     -5.073950      5.926748
  H      -9.027417     -4.977939      4.506350
  H      -6.794649     -2.980544      5.212016
  H      -7.092604     -1.876683      3.189384
  H      -8.685969     -1.988680      3.969060
  H      -6.588016     -3.013063      1.131803
  H      -7.408835     -4.169445     -0.913741
  H      -9.482148     -7.272257     -3.587807
  H      -8.302041     -9.451243     -3.621958
  H      -7.170334    -10.302537     -1.565570
  H      -7.260753     -8.952672      0.532357
  H      -8.463750     -6.789380      0.578551
  H     -11.269566     -4.668628      0.926603
  H     -10.460969     -3.467855      2.948324
  H      -5.327033     -5.642196      6.906592
  H      -5.030068     -3.894830      6.890586
  H      -4.545825     -4.857721      8.308194
  H      -2.923514     -6.116619      6.946074
  H      -2.336341     -3.972752      8.155313
  H      -2.460151     -3.116662      6.614369
  H      -0.895442     -6.548675      6.992077
  H       1.494093     -6.972432      6.608519
  H       2.928552     -5.882115      8.802589
  H       3.814668     -7.643870     10.302678
  H       5.646856     -9.151562      9.531242
  H       6.575349     -8.883007      7.230118
  H       5.654062     -7.146366      5.707901
  H       2.187347     -2.738396      6.210634
  H      -0.237260     -2.322118      6.510360
  N      -4.242811     -2.279719      4.910300
  H      -4.359378     -1.343794      4.522034
  H      -4.326625     -2.201213      5.924521
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474451396562
  N      -3.664308     -3.361350      2.073438
  C      -3.580075     -4.339245      0.987956
  C      -3.421508     -5.744153      1.543337
  N      -4.360085     -5.956834      2.669811
  C      -5.754437     -6.165189      2.213076
  C      -6.727124     -5.721039      3.294090
  N      -6.282926     -4.442385      3.857800
  Mo     -4.355905     -4.029922      3.845473
  N      -3.329160     -5.216418      5.109129
  C      -2.832097     -6.456125      4.514378
  C      -3.889621     -7.030866      3.578159
  H      -2.606037     -7.208112      5.289919
  H      -1.885693     -6.294023      3.962732
  H      -4.751764     -7.361426      4.174398
  H      -3.514956     -7.892745      2.995078
  H      -7.726293     -5.642421      2.834884
  H      -6.805606     -6.494931      4.083973
  H      -5.902965     -5.540789      1.322732
  H      -5.918681     -7.218971      1.923520
  H      -2.703471     -4.135796      0.346824
  H      -4.467161     -4.284657      0.319879
  H      -2.404773     -5.850729      1.945876
  H      -3.568566     -6.510504      0.759815
  C      -4.369146     -0.982316      1.699995
  C      -3.242451     -2.017194      1.653699
  C      -1.991947     -1.544708      2.437790
  C      -0.850389     -2.507415      2.275689
  C      -0.652130     -3.539320      3.202722
  C       0.362753     -4.480057      3.028050
  C       1.196282     -4.409341      1.906105
  S       2.475925     -5.623808      1.675349
  C       3.904272     -4.843091      2.388075
  C       5.074645     -5.616766      2.453394
  C       6.235468     -5.080385      3.006798
  C       6.249240     -3.770669      3.497001
  C       5.085225     -3.004010      3.426404
  C       3.914268     -3.530828      2.877835
  C       1.005314     -3.388618      0.964219
  C      -0.004890     -2.446765      1.156956
  C      -8.410191     -4.376913      5.186275
  C      -7.318067     -3.588713      4.459553
  C      -7.903263     -2.563247      3.439366
  C      -8.448943     -3.177381      2.184945
  C      -7.604351     -3.379288      1.079766
  C      -8.054215     -4.034751     -0.062265
  C      -9.368794     -4.518649     -0.119535
  S      -9.950792     -5.377713     -1.563988
  C      -9.045676     -6.906927     -1.492970
  C      -8.978874     -7.664209     -2.673808
  C      -8.319870     -8.892972     -2.678990
  C      -7.710749     -9.376773     -1.517466
  C      -7.776227     -8.619516     -0.345407
  C      -8.443316     -7.393908     -0.324669
  C     -10.234065     -4.294869      0.958075
  C      -9.776177     -3.621121      2.092064
  C      -4.618899     -4.866314      7.209274
  C      -3.245997     -5.129340      6.575125
  C      -2.214193     -4.097373      7.066234
  C      -0.760494     -4.402398      6.787194
  C      -0.237259     -5.705401      6.813404
  C       1.117523     -5.953658      6.604242
  C       2.005317     -4.888431      6.397384
  S       3.725302     -5.129458      6.036646
  C       4.232447     -6.410428      7.154368
  C       3.723867     -6.551870      8.454097
  C       4.226960     -7.546119      9.292303
  C       5.251595     -8.392864      8.857612
  C       5.766953     -8.241866      7.568032
  C       5.255771     -7.264138      6.713579
  C       1.502394     -3.581045      6.374691
  C       0.138045     -3.352637      6.551297
  H      -4.789856     -0.883348      2.709293
  H      -4.005682      0.006674      1.381768
  H      -5.186275     -1.277265      1.026775
  H      -2.927688     -2.090551      0.595847
  H      -2.264805     -1.455404      3.500331
  H      -1.704959     -0.547443      2.067636
  H      -1.295000     -3.607157      4.081027
  H       0.524469     -5.260794      3.772676
  H       5.068494     -6.642717      2.078847
  H       7.137242     -5.693916      3.056919
  H       7.158287     -3.355201      3.933773
  H       5.079090     -1.982133      3.810801
  H       3.008279     -2.926097      2.837988
  H       1.658802     -3.332225      0.092267
  H      -0.143141     -1.649631      0.421599
  H      -9.072968     -3.682657      5.722585
  H      -7.965992     -5.061882      5.922746
  H      -9.031436     -4.967264      4.498508
  H      -6.798079     -2.971455      5.207399
  H      -7.086750     -1.873098      3.180428
  H      -8.683509     -1.979678      3.954131
  H      -6.572961     -3.025386      1.132274
  H      -7.386808     -4.188765     -0.911958
  H      -9.437893     -7.283339     -3.588441
  H      -8.273894     -9.471142     -3.603720
  H      -7.188774    -10.334536     -1.527340
  H      -7.309677     -8.987596      0.570899
  H      -8.496793     -6.815240      0.597707
  H     -11.260396     -4.661674      0.908311
  H     -10.458414     -3.453953      2.928471
  H      -5.331033     -5.645489      6.903721
  H      -5.032490     -3.898303      6.892168
  H      -4.549777     -4.865178      8.307585
  H      -2.927998     -6.122157      6.942864
  H      -2.339190     -3.983028      8.158742
  H      -2.462396     -3.121405      6.620817
  H      -0.898295     -6.554926      6.993303
  H       1.491033     -6.978545      6.608225
  H       2.934959     -5.885705      8.804916
  H       3.821081     -7.651474     10.300350
  H       5.644095     -9.165716      9.520087
  H       6.563344     -8.899686      7.214995
  H       5.641750     -7.158903      5.697551
  H       2.184021     -2.744284      6.211845
  H      -0.240382     -2.328179      6.513062
  N      -4.243167     -2.278770      4.917532
  H      -4.355739     -1.341276      4.531910
  H      -4.326526     -2.202961      5.931982
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474451986603
  N      -3.663830     -3.362246      2.072356
  C      -3.579250     -4.340937      0.987596
  C      -3.420715     -5.745473      1.543938
  N      -4.359591     -5.957459      2.670289
  C      -5.753875     -6.165757      2.213366
  C      -6.726667     -5.721157      3.294107
  N      -6.282249     -4.442537      3.857707
  Mo     -4.355279     -4.029963      3.844901
  N      -3.328733     -5.215871      5.109226
  C      -2.832050     -6.456143      4.515318
  C      -3.889594     -7.031137      3.579291
  H      -2.606249     -7.207703      5.291346
  H      -1.885581     -6.294655      3.963640
  H      -4.751931     -7.361120      4.175571
  H      -3.515088     -7.893436      2.996728
  H      -7.725718     -5.642322      2.834661
  H      -6.805532     -6.494895      4.084106
  H      -5.902170     -5.541616      1.322800
  H      -5.918212     -7.219613      1.924119
  H      -2.702545     -4.137876      0.346482
  H      -4.466203     -4.286914      0.319293
  H      -2.404084     -5.851695      1.946825
  H      -3.567513     -6.512346      0.760876
  C      -4.369787     -0.983858      1.697214
  C      -3.242597     -2.018218      1.651524
  C      -1.992104     -1.544382      2.434883
  C      -0.849729     -2.506129      2.272714
  C      -0.649407     -3.536765      3.200701
  C       0.366472     -4.476458      3.026197
  C       1.198832     -4.406067      1.903365
  S       2.479604     -5.619389      1.672764
  C       3.906220     -4.839226      2.389601
  C       5.076781     -5.612517      2.456031
  C       6.236301     -5.076505      3.012544
  C       6.248532     -3.767575      3.504861
  C       5.084316     -3.001307      3.433203
  C       3.914675     -3.527752      2.881502
  C       1.005733     -3.386683      0.960466
  C      -0.005367     -2.445764      1.153113
  C      -8.409212     -4.376634      5.186836
  C      -7.317202     -3.588714      4.459634
  C      -7.902582     -2.563431      3.439388
  C      -8.448997     -3.177967      2.185497
  C      -7.604867     -3.380939      1.080155
  C      -8.055432     -4.036724     -0.061396
  C      -9.370279     -4.519988     -0.117996
  S      -9.953418     -5.379305     -1.561818
  C      -9.047338     -6.907982     -1.491712
  C      -8.980753     -7.665136     -2.672618
  C      -8.321183     -8.893613     -2.678173
  C      -7.711228     -9.377146     -1.516990
  C      -7.776462     -8.619976     -0.344842
  C      -8.444176     -7.394736     -0.323713
  C     -10.235044     -4.295307      0.959831
  C      -9.776450     -3.621173      2.093312
  C      -4.618826     -4.863816      7.208736
  C      -3.245866     -5.127922      6.575187
  C      -2.213885     -4.095981      7.065988
  C      -0.760227     -4.401442      6.787319
  C      -0.237021     -5.704414      6.815185
  C       1.117788     -5.953019      6.606553
  C       2.005647     -4.888102      6.398416
  S       3.725735     -5.129040      6.038249
  C       4.231610     -6.412733      7.153422
  C       3.724415     -6.554318      8.453691
  C       4.226207     -7.550646      9.290157
  C       5.248309     -8.399308      8.853159
  C       5.762336     -8.248179      7.563082
  C       5.252283     -7.268352      6.710308
  C       1.502727     -3.580716      6.373926
  C       0.138402     -3.352033      6.550197
  H      -4.790788     -0.884746      2.706352
  H      -4.006752      0.005187      1.378662
  H      -5.186624     -1.279489      1.023936
  H      -2.928052     -2.092170      0.593650
  H      -2.264449     -1.454735      3.497527
  H      -1.706115     -0.547048      2.064124
  H      -1.291404     -3.604406      4.079642
  H       0.529798     -5.256099      3.771613
  H       5.071780     -6.637907      2.079925
  H       7.138240     -5.689731      3.063480
  H       7.156531     -3.352414      3.944101
  H       5.076987     -1.980062      3.819254
  H       3.008464     -2.923405      2.840982
  H       1.658290     -3.330551      0.087799
  H      -0.145197     -1.649610      0.416991
  H      -9.071755     -3.682148      5.723141
  H      -7.964931     -5.061463      5.923389
  H      -9.030731     -4.967078      4.499404
  H      -6.796984     -2.971344      5.207225
  H      -7.085964     -1.873632      3.179854
  H      -8.682432     -1.979455      3.954293
  H      -6.573283     -3.027541      1.132121
  H      -7.388358     -4.191458     -0.911218
  H      -9.440353     -7.284392     -3.587010
  H      -8.275370     -9.471715     -3.602954
  H      -7.188782    -10.334648     -1.527172
  H      -7.309274     -8.987891      0.571205
  H      -8.497589     -6.816134      0.598724
  H     -11.261550     -4.661701      0.910658
  H     -10.458327     -3.453273      2.929865
  H      -5.331335     -5.642734      6.903394
  H      -5.031705     -3.895700      6.890958
  H      -4.550051     -4.862088      8.307069
  H      -2.928331     -6.120611      6.943671
  H      -2.339095     -3.981138      8.158419
  H      -2.461777     -3.120162      6.620091
  H      -0.898132     -6.553680      6.996059
  H       1.491196     -6.977930      6.611949
  H       2.937542     -5.886625      8.806189
  H       3.821448     -7.656156     10.298634
  H       5.639891     -9.173765      9.514305
  H       6.556714     -8.907499      7.208314
  H       5.637021     -7.162915      5.693832
  H       2.184357     -2.744134      6.210145
  H      -0.239949     -2.327592      6.510706
  N      -4.242689     -2.278272      4.915970
  H      -4.353743     -1.340723      4.530130
  H      -4.326029     -2.202024      5.930392
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474453924282
  N      -3.663970     -3.361677      2.073550
  C      -3.577909     -4.341430      0.989855
  C      -3.418550     -5.745257      1.547701
  N      -4.358087     -5.957007      2.673524
  C      -5.751935     -6.166438      2.215819
  C      -6.725748     -5.721763      3.295621
  N      -6.282160     -4.442821      3.859099
  Mo     -4.355595     -4.028650      3.846566
  N      -3.329234     -5.212973      5.112446
  C      -2.831419     -6.453399      4.519817
  C      -3.888072     -7.029763      3.583615
  H      -2.605455     -7.204176      5.296544
  H      -1.884798     -6.291651      3.968485
  H      -4.750609     -7.359752      4.179604
  H      -3.512766     -7.892291      3.001903
  H      -7.724411     -5.643329      2.835235
  H      -6.805118     -6.495224      4.085848
  H      -5.900058     -5.542948      1.324762
  H      -5.915441     -7.220580      1.927125
  H      -2.700931     -4.138378      0.349112
  H      -4.464437     -4.288812      0.320860
  H      -2.402151     -5.850003      1.951553
  H      -3.563925     -6.513071      0.765287
  C      -4.370103     -0.983624      1.697075
  C      -3.242882     -2.017964      1.651744
  C      -1.992080     -1.543729      2.434387
  C      -0.850149     -2.506165      2.272976
  C      -0.649139     -3.534891      3.202918
  C       0.366055     -4.475460      3.029219
  C       1.197032     -4.407895      1.905173
  S       2.476733     -5.622535      1.675332
  C       3.904142     -4.843087      2.391432
  C       5.073121     -5.618426      2.461496
  C       6.233285     -5.082710      3.017005
  C       6.247643     -3.772145      3.504843
  C       5.084928     -3.003906      3.429726
  C       3.914725     -3.529965      2.878894
  C       1.003234     -3.390453      0.960334
  C      -0.007214     -2.448641      1.152175
  C      -8.410372     -4.377381      5.186415
  C      -7.317808     -3.589263      4.460270
  C      -7.902360     -2.564103      3.439457
  C      -8.447351     -3.178991      2.185142
  C      -7.601787     -3.382758      1.081013
  C      -8.050835     -4.039267     -0.060680
  C      -9.365650     -4.522500     -0.118718
  S      -9.947411     -5.382496     -1.562655
  C      -9.039642     -6.910164     -1.492115
  C      -8.968449     -7.665831     -2.673647
  C      -8.307714     -8.893727     -2.678430
  C      -7.701071     -9.377956     -1.515841
  C      -7.770867     -8.622222     -0.342987
  C      -8.439917     -7.397741     -0.322639
  C     -10.231820     -4.297022      0.957808
  C      -9.774695     -3.622140      2.091459
  C      -4.622393     -4.861322      7.210237
  C      -3.248417     -5.124404      6.578490
  C      -2.218138     -4.091305      7.070509
  C      -0.763998     -4.394622      6.792250
  C      -0.238606     -5.696646      6.821960
  C       1.116613     -5.943455      6.613803
  C       2.002775     -4.877442      6.404125
  S       3.723311     -5.114522      6.043925
  C       4.228143     -6.408492      7.147662
  C       3.727996     -6.553667      8.450314
  C       4.228226     -7.557723      9.278306
  C       5.242197     -8.410545      8.830374
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  C       5.240384     -7.268211      6.693592
  C       1.497655     -3.570866      6.377711
  C       0.133001     -3.344142      6.553681
  H      -4.791707     -0.884847      2.705982
  H      -4.006994      0.005508      1.378878
  H      -5.186546     -1.279251      1.023311
  H      -2.928624     -2.092517      0.593824
  H      -2.263960     -1.452888      3.497043
  H      -1.705796     -0.546851      2.062607
  H      -1.290299     -3.600537      4.082596
  H       0.529694     -5.253636      3.776098
  H       5.066382     -6.645147      2.089056
  H       7.133999     -5.697498      3.070780
  H       7.156090     -3.357233      3.943390
  H       5.079308     -1.981340      3.812295
  H       3.009676     -2.924059      2.835678
  H       1.654694     -3.336553      0.086705
  H      -0.147578     -1.654069      0.414444
  H      -9.073544     -3.682929      5.721994
  H      -7.966793     -5.062074      5.923517
  H      -9.031136     -4.967953      4.498417
  H      -6.798425     -2.971822      5.208372
  H      -7.085509     -1.874272      3.180751
  H      -8.682796     -1.980184      3.953541
  H      -6.570216     -3.029467      1.134104
  H      -7.382554     -4.194577     -0.909447
  H      -9.425299     -7.284371     -3.589113
  H      -8.258271     -9.470713     -3.603720
  H      -7.177636    -10.334925     -1.525415
  H      -7.306344     -8.990797      0.574148
  H      -8.497191     -6.820289      0.600304
  H     -11.258245     -4.663510      0.907631
  H     -10.457674     -3.453756      2.927015
  H      -5.333984     -5.640778      6.904135
  H      -5.035518     -3.893490      6.891887
  H      -4.554973     -4.859399      8.308658
  H      -2.930350     -6.116642      6.947732
  H      -2.344209     -3.977532      8.162953
  H      -2.467135     -3.115504      6.625216
  H      -0.898415     -6.546713      7.003914
  H       1.491469     -6.967811      6.620726
  H       2.947713     -5.882621      8.811034
  H       3.829066     -7.666125     10.288700
  H       5.632831     -9.191019      9.484983
  H       6.537277     -8.918411      7.174971
  H       5.619218     -7.159734      5.675233
  H       2.177809     -2.733310      6.212666
  H      -0.246941     -2.320346      6.512721
  N      -4.245041     -2.275966      4.915925
  H      -4.353819     -1.338286      4.529864
  H      -4.327439     -2.199037      5.930366
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474455090039
  N      -3.663746     -3.361715      2.076632
  C      -3.574461     -4.344479      0.995894
  C      -3.413641     -5.746466      1.557922
  N      -4.354646     -5.956865      2.682752
  C      -5.747573     -6.169082      2.223600
  C      -6.723513     -5.723413      3.301085
  N      -6.281782     -4.443198      3.862943
  Mo     -4.356026     -4.025788      3.851008
  N      -3.330433     -5.206009      5.121163
  C      -2.830122     -6.447209      4.532289
  C      -3.884700     -7.027051      3.595919
  H      -2.604152     -7.195789      5.311119
  H      -1.882980     -6.285413      3.981862
  H      -4.747738     -7.356679      4.191382
  H      -3.507591     -7.890439      3.016654
  H      -7.721381     -5.646357      2.838747
  H      -6.803847     -6.495533      4.092538
  H      -5.895374     -5.547662      1.331047
  H      -5.909318     -7.224038      1.936901
  H      -2.696765     -4.142014      0.355948
  H      -4.459964     -4.295183      0.325261
  H      -2.397779     -5.847968      1.963927
  H      -3.556080     -6.516786      0.777414
  C      -4.370542     -0.984682      1.695979
  C      -3.243126     -2.018878      1.651865
  C      -1.991654     -1.543113      2.432573
  C      -0.850303     -2.506617      2.272941
  C      -0.647038     -3.530733      3.207462
  C       0.367185     -4.472686      3.035661
  C       1.194902     -4.411192      1.908836
  S       2.473013     -5.627949      1.680914
  C       3.901531     -4.849285      2.395776
  C       5.066262     -5.629770      2.477837
  C       6.227128     -5.094426      3.032352
  C       6.246273     -3.779263      3.507383
  C       5.087684     -3.005993      3.420499
  C       3.916915     -3.531532      2.870468
  C       0.998902     -3.398369      0.959521
  C      -0.010594     -2.455106      1.149475
  C      -8.412491     -4.377321      5.186384
  C      -7.319008     -3.589532      4.461303
  C      -7.902305     -2.565908      3.438188
  C      -8.445506     -3.182831      2.184085
  C      -7.598539     -3.387994      1.081220
  C      -8.045894     -4.046424     -0.060001
  C      -9.360395     -4.530469     -0.118862
  S      -9.940911     -5.392376     -1.562126
  C      -9.025998     -6.915967     -1.494333
  C      -8.949123     -7.668575     -2.677358
  C      -8.282984     -8.893615     -2.683546
  C      -7.676456     -9.377667     -1.520899
  C      -7.751758     -8.624840     -0.346448
  C      -8.426342     -7.403494     -0.324706
  C     -10.227945     -4.303602      0.956253
  C      -9.772532     -3.626602      2.089374
  C      -4.629028     -4.852766      7.215571
  C      -3.253239     -5.114510      6.587249
  C      -2.226123     -4.078609      7.080045
  C      -0.771145     -4.378286      6.802691
  C      -0.242029     -5.678648      6.835629
  C       1.113919     -5.922439      6.628485
  C       1.997238     -4.854620      6.416288
  S       3.718629     -5.084713      6.056377
  C       4.220025     -6.401206      7.134845
  C       3.735629     -6.554323      8.442629
  C       4.231383     -7.575845      9.251496
  C       5.226078     -8.438342      8.779104
  C       5.717913     -8.275866      7.481960
  C       5.212415     -7.270428      6.656306
  C       1.488362     -3.549403      6.386519
  C       0.123141     -3.326004      6.561712
  H      -4.793444     -0.886225      2.704361
  H      -4.007362      0.004530      1.378133
  H      -5.186123     -1.280618      1.021295
  H      -2.929623     -2.095334      0.593853
  H      -2.262426     -1.449400      3.495253
  H      -1.705143     -0.547266      2.058178
  H      -1.286083     -3.591977      4.088961
  H       0.532136     -5.247307      3.785943
  H       5.055603     -6.660153      2.115718
  H       7.124504     -5.713190      3.095602
  H       7.155167     -3.364628      3.945269
  H       5.085895     -1.979720      3.793050
  H       3.015028     -2.921632      2.818130
  H       1.647841     -3.349215      0.083741
  H      -0.152665     -1.664276      0.408060
  H      -9.077055     -3.682391      5.719622
  H      -7.970136     -5.060686      5.925445
  H      -9.031632     -4.969199      4.498039
  H      -6.801417     -2.970891      5.209630
  H      -7.085125     -1.876343      3.179813
  H      -8.683557     -1.981440      3.950401
  H      -6.567208     -3.034091      1.134857
  H      -7.376415     -4.202561     -0.907676
  H      -9.405707     -7.286952     -3.592880
  H      -8.229158     -9.468328     -3.610004
  H      -7.148737    -10.332275     -1.531565
  H      -7.287296     -8.993448      0.570701
  H      -8.488163     -6.828280      0.599329
  H     -11.254132     -4.670688      0.905544
  H     -10.456666     -3.457232      2.923790
  H      -5.338884     -5.633625      6.909055
  H      -5.042744     -3.885874      6.895115
  H      -4.563971     -4.849202      8.314136
  H      -2.934007     -6.105427      6.959034
  H      -2.353612     -3.965386      8.172379
  H      -2.477295     -3.103426      6.634645
  H      -0.899635     -6.530075      7.019343
  H       1.491166     -6.945855      6.638180
  H       2.970852     -5.875590      8.821776
  H       3.844710     -7.690617     10.266025
  H       5.613776     -9.232429      9.418941
  H       6.490567     -8.945829      7.100218
  H       5.578202     -7.155176      5.633955
  H       2.166008     -2.710167      6.219506
  H      -0.259454     -2.303283      6.518319
  N      -4.249590     -2.270277      4.915620
  H      -4.351004     -1.332328      4.528309
  H      -4.332706     -2.191323      5.929856
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474455920844
  N      -3.662702     -3.360546      2.078348
  C      -3.571387     -4.344779      0.999097
  C      -3.409752     -5.745780      1.563296
  N      -4.351849     -5.955640      2.687302
  C      -5.744099     -6.169669      2.226944
  C      -6.721591     -5.723380      3.302780
  N      -6.281363     -4.442193      3.863561
  Mo     -4.356009     -4.023122      3.853057
  N      -3.331120     -5.201032      5.125930
  C      -2.828852     -6.442366      4.539015
  C      -3.881924     -7.024319      3.602242
  H      -2.602865     -7.189797      5.318928
  H      -1.881315     -6.280162      3.989391
  H      -4.745303     -7.353939      4.197221
  H      -3.503511     -7.888085      3.024390
  H      -7.718960     -5.647537      2.839151
  H      -6.802370     -6.494563      4.095103
  H      -5.891569     -5.549561      1.333424
  H      -5.904641     -7.225150      1.941487
  H      -2.693204     -4.142482      0.359762
  H      -4.456217     -4.297267      0.327443
  H      -2.394288     -5.845368      1.970752
  H      -3.550249     -6.517436      0.783751
  C      -4.369831     -0.984074      1.695189
  C      -3.242236     -2.018130      1.652242
  C      -1.990788     -1.541518      2.432508
  C      -0.849506     -2.505344      2.274056
  C      -0.645434     -3.527465      3.210599
  C       0.368445     -4.469977      3.039862
  C       1.195019     -4.411093      1.912047
  S       2.472305     -5.628947      1.685110
  C       3.900959     -4.851645      2.401239
  C       5.062557     -5.635804      2.491887
  C       6.223394     -5.101478      3.047500
  C       6.245560     -3.783760      3.515190
  C       5.090081     -3.006828      3.419725
  C       3.919424     -3.531263      2.868445
  C       0.998275     -3.400250      0.960779
  C      -0.010864     -2.456370      1.149692
  C      -8.413510     -4.376600      5.184725
  C      -7.319744     -3.588702      4.460192
  C      -7.902644     -2.566227      3.435693
  C      -8.443956     -3.184489      2.181434
  C      -7.595666     -3.389600      1.079572
  C      -8.041073     -4.049666     -0.061477
  C      -9.354887     -4.535486     -0.121155
  S      -9.933008     -5.399765     -1.563954
  C      -9.016832     -6.922502     -1.493485
  C      -8.938357     -7.676617     -2.675422
  C      -8.271289     -8.901177     -2.679391
  C      -7.665401     -9.383200     -1.515588
  C      -7.742272     -8.628862     -0.342195
  C      -8.417828     -7.408031     -0.322669
  C     -10.223804     -4.308557      0.952842
  C      -9.770374     -3.629851      2.085742
  C      -4.634500     -4.848074      7.217503
  C      -3.257149     -5.108543      6.592118
  C      -2.232378     -4.071131      7.086710
  C      -0.776742     -4.367969      6.810031
  C      -0.244867     -5.667099      6.845085
  C       1.111604     -5.908561      6.638482
  C       1.992753     -4.839345      6.424458
  S       3.714589     -5.064556      6.063983
  C       4.213965     -6.397204      7.123441
  C       3.740395     -6.557971      8.434325
  C       4.233409     -7.592039      9.228656
  C       5.215120     -8.459609      8.738479
  C       5.696450     -8.289564      7.438440
  C       5.193082     -7.271312      6.627144
  C       1.481105     -3.535159      6.392669
  C       0.115480     -3.314279      6.567502
  H      -4.793504     -0.885438      2.703212
  H      -4.006630      0.005102      1.377255
  H      -5.184856     -1.280442      1.020022
  H      -2.928681     -2.095623      0.594317
  H      -2.261581     -1.446570      3.495075
  H      -1.704176     -0.546109      2.057020
  H      -1.283715     -3.586800      4.092767
  H       0.533749     -5.243109      3.791603
  H       5.049366     -6.668296      2.135905
  H       7.118250     -5.723148      3.117651
  H       7.154334     -3.369944      3.954097
  H       5.090706     -1.978444      3.786418
  H       3.019940     -2.918421      2.809409
  H       1.646293     -3.353174      0.084201
  H      -0.153536     -1.667180      0.406646
  H      -9.079108     -3.681605      5.716595
  H      -7.971598     -5.059005      5.924937
  H      -9.031519     -4.969484      4.496236
  H      -6.803337     -2.969194      5.208619
  H      -7.085671     -1.876251      3.177793
  H      -8.684917     -1.982033      3.946651
  H      -6.564793     -3.034454      1.133900
  H      -7.370485     -4.205841     -0.908271
  H      -9.394430     -7.296559     -3.591845
  H      -8.216233     -9.477096     -3.605027
  H      -7.136939    -10.337417     -1.524512
  H      -7.278289     -8.995908      0.575824
  H      -8.480918     -6.831620      0.600524
  H     -11.249458     -4.677055      0.901542
  H     -10.455539     -3.460612      2.919334
  H      -5.342907     -5.629849      6.909972
  H      -5.048588     -3.881743      6.895808
  H      -4.571619     -4.843925      8.316195
  H      -2.937420     -6.098839      6.965148
  H      -2.361131     -3.959264      8.179038
  H      -2.484893     -3.095962      6.642077
  H      -0.900748     -6.519577      7.030181
  H       1.490686     -6.931254      6.649970
  H       2.986036     -5.875205      8.826912
  H       3.855302     -7.712881     10.245697
  H       5.601026     -9.263498      9.367074
  H       6.458915     -8.963329      7.043145
  H       5.550082     -7.149613      5.602441
  H       2.156887     -2.694679      6.224193
  H      -0.269124     -2.292375      6.522516
  N      -4.251932     -2.266362      4.915623
  H      -4.351982     -1.328471      4.527884
  H      -4.334011     -2.186645      5.929880
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474455957619
  N      -3.661595     -3.359529      2.078691
  C      -3.569761     -4.343388      0.999138
  C      -3.408282     -5.744554      1.562959
  N      -4.350827     -5.954804      2.686517
  C      -5.742871     -6.168874      2.225537
  C      -6.720791     -5.722841      3.301090
  N      -6.281017     -4.441590      3.862087
  Mo     -4.355625     -4.022590      3.852837
  N      -3.331223     -5.200832      5.125860
  C      -2.828540     -6.441901      4.538734
  C      -3.881149     -7.023682      3.601338
  H      -2.602869     -7.189580      5.318509
  H      -1.880741     -6.279428      3.989645
  H      -4.744713     -7.353568      4.195902
  H      -3.502413     -7.887239      3.023387
  H      -7.718073     -5.647230      2.837242
  H      -6.801586     -6.494078      4.093360
  H      -5.890072     -5.548596      1.332090
  H      -5.903215     -7.224315      1.939820
  H      -2.691329     -4.140834      0.360223
  H      -4.454337     -4.295688      0.327174
  H      -2.392977     -5.844203      1.970798
  H      -3.548429     -6.515991      0.783139
  C      -4.368935     -0.983051      1.695868
  C      -3.241156     -2.016913      1.653154
  C      -1.990169     -1.540388      2.434191
  C      -0.848482     -2.503708      2.275571
  C      -0.644474     -3.526528      3.211387
  C       0.369778     -4.468575      3.040298
  C       1.196778     -4.408552      1.912847
  S       2.474373     -5.625988      1.685378
  C       3.902488     -4.849168      2.403083
  C       5.063442     -5.634011      2.495892
  C       6.223845     -5.100069      3.052791
  C       6.246220     -3.782050      3.519610
  C       5.091437     -3.004376      3.421813
  C       3.921231     -3.528424      2.869216
  C       1.000126     -3.396994      0.962318
  C      -0.009357     -2.453554      1.151607
  C      -8.413463     -4.376463      5.182737
  C      -7.319726     -3.588321      4.458402
  C      -7.902594     -2.565985      3.433744
  C      -8.443017     -3.184232      2.179090
  C      -7.594127     -3.388666      1.077602
  C      -8.038737     -4.048684     -0.063827
  C      -9.352327     -4.534975     -0.124271
  S      -9.929039     -5.399481     -1.567523
  C      -9.017656     -6.924861     -1.492638
  C      -8.942592     -7.682869     -2.672346
  C      -8.279188     -8.909392     -2.673201
  C      -7.673648     -9.389704     -1.508478
  C      -7.747123     -8.631524     -0.337378
  C      -8.418933     -7.408549     -0.320965
  C     -10.221844     -4.308717      0.949398
  C      -9.769208     -3.630195      2.082703
  C      -4.635215     -4.848484      7.217084
  C      -3.257650     -5.108773      6.592096
  C      -2.233051     -4.071503      7.087287
  C      -0.777369     -4.367993      6.810489
  C      -0.245356     -5.667075      6.844320
  C       1.111207     -5.908178      6.637737
  C       1.992248     -4.838670      6.424780
  S       3.714235     -5.063063      6.064426
  C       4.213499     -6.397845      7.121260
  C       3.739890     -6.561034      8.431822
  C       4.232561     -7.596860      9.224092
  C       5.213946     -8.463807      8.732164
  C       5.695400     -8.291294      7.432496
  C       5.192401     -7.271224      6.623255
  C       1.480416     -3.534510      6.394143
  C       0.114772     -3.313962      6.569076
  H      -4.792918     -0.884592      2.703777
  H      -4.005793      0.006228      1.378184
  H      -5.183708     -1.279442      1.020406
  H      -2.927120     -2.094114      0.595351
  H      -2.261539     -1.446213      3.496683
  H      -1.703731     -0.544669      2.059402
  H      -1.283057     -3.586743      4.093273
  H       0.534982     -5.242343      3.791407
  H       5.050044     -6.666775      2.140700
  H       7.118159     -5.722318      3.124734
  H       7.154618     -3.368561      3.959602
  H       5.092229     -1.975703      3.787691
  H       3.022310     -2.914934      2.808288
  H       1.648463     -3.349048      0.086023
  H      -0.151997     -1.663811      0.409144
  H      -9.079349     -3.681658      5.714497
  H      -7.971476     -5.058751      5.923013
  H      -9.031181     -4.969526      4.494143
  H      -6.803602     -2.968684      5.206925
  H      -7.085798     -1.875641      3.176278
  H      -8.685359     -1.982194      3.944404
  H      -6.563416     -3.033158      1.132550
  H      -7.367707     -4.204440     -0.910347
  H      -9.398525     -7.304358     -3.589485
  H      -8.226797     -9.488321     -3.597114
  H      -7.148095    -10.345544     -1.514959
  H      -7.283334     -8.997109      0.581326
  H      -8.479225     -6.829094      0.600493
  H     -11.247344     -4.677551      0.897450
  H     -10.454822     -3.461416      2.916018
  H      -5.343449     -5.630288      6.909216
  H      -5.049298     -3.882162      6.895339
  H      -4.572694     -4.844461      8.315796
  H      -2.938035     -6.099187      6.964922
  H      -2.361914     -3.960112      8.179652
  H      -2.485606     -3.096150      6.643097
  H      -0.901104     -6.519823      7.028630
  H       1.490403     -6.930830      6.648442
  H       2.985772     -5.878750      8.825719
  H       3.854421     -7.719609     10.240892
  H       5.599590     -9.269056      9.359176
  H       6.457752     -8.964440      7.035927
  H       5.549661     -7.147389      5.598892
  H       2.156104     -2.693768      6.226571
  H      -0.269918     -2.292036      6.525165
  N      -4.251715     -2.266317      4.916352
  H      -4.352558     -1.328318      4.529053
  H      -4.334558     -2.187310      5.930607
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474456945599
  N      -3.657408     -3.356236      2.079340
  C      -3.564111     -4.338399      0.998355
  C      -3.403306     -5.740370      1.560327
  N      -4.347359     -5.952233      2.682321
  C      -5.738753     -6.165959      2.219138
  C      -6.718118     -5.721083      3.293862
  N      -6.279543     -4.440025      3.856308
  Mo     -4.353977     -4.021543      3.851331
  N      -3.331354     -5.201497      5.124383
  C      -2.827448     -6.441486      4.535998
  C      -3.878640     -7.022206      3.596334
  H      -2.602787     -7.190328      5.314960
  H      -1.878825     -6.277945      3.988643
  H      -4.742864     -7.353067      4.189396
  H      -3.498970     -7.884906      3.017722
  H      -7.715014     -5.645709      2.829126
  H      -6.799309     -6.492911      4.085519
  H      -5.884808     -5.544688      1.326193
  H      -5.898646     -7.221095      1.932049
  H      -2.684897     -4.134829      0.360842
  H      -4.447908     -4.289698      0.325453
  H      -2.388545     -5.840551      1.969379
  H      -3.542422     -6.510726      0.779271
  C      -4.365282     -0.979475      1.699371
  C      -3.237013     -2.012764      1.656332
  C      -1.987248     -1.536995      2.439734
  C      -0.844604     -2.499006      2.280192
  C      -0.640492     -3.523737      3.213937
  C       0.374734     -4.464491      3.041570
  C       1.202605     -4.401282      1.914919
  S       2.481196     -5.617355      1.685752
  C       3.907855     -4.841792      2.407669
  C       5.067875     -5.627592      2.503777
  C       6.227120     -5.094660      3.064064
  C       6.249250     -3.776724      3.531104
  C       5.095424     -2.998058      3.429935
  C       3.926415     -3.521088      2.873857
  C       1.005922     -3.387757      0.966497
  C      -0.004480     -2.445571      1.157100
  C      -8.413150     -4.376284      5.175019
  C      -7.319146     -3.587405      4.451857
  C      -7.901524     -2.564871      3.427097
  C      -8.439997     -3.182692      2.171413
  C      -7.589753     -3.385538      1.070779
  C      -8.032593     -4.045440     -0.071501
  C      -9.345730     -4.532580     -0.133729
  S      -9.918820     -5.398231     -1.577789
  C      -9.022677     -6.931786     -1.488500
  C      -8.955855     -7.700946     -2.661593
  C      -8.303839     -8.933432     -2.652235
  C      -7.701783     -9.409244     -1.483767
  C      -7.767105     -8.640103     -0.319445
  C      -8.427242     -7.410597     -0.313271
  C     -10.216675     -4.307646      0.939099
  C      -9.765755     -3.629770      2.073398
  C      -4.638063     -4.852862      7.214373
  C      -3.259551     -5.111662      6.590851
  C      -2.236067     -4.074712      7.088872
  C      -0.779979     -4.369405      6.812307
  C      -0.246787     -5.668026      6.843169
  C       1.110241     -5.907326      6.637149
  C       1.990430     -4.836478      6.427572
  S       3.713028     -5.057575      6.068033
  C       4.212309     -6.398388      7.117195
  C       3.739145     -6.568493      8.427026
  C       4.231440     -7.609063      9.213309
  C       5.212021     -8.473916      8.716140
  C       5.693243     -8.294384      7.417326
  C       5.190597     -7.269476      6.614003
  C       1.477309     -3.532718      6.399721
  C       0.111376     -3.313923      6.574191
  H      -4.789786     -0.882081      2.707181
  H      -4.002398      0.010268      1.382839
  H      -5.179570     -1.275555      1.023184
  H      -2.921750     -2.088336      0.598777
  H      -2.260148     -1.445393      3.502066
  H      -1.701168     -0.540277      2.067335
  H      -1.279542     -3.586304      4.095321
  H       0.540051     -5.239870      3.790985
  H       5.054579     -6.660391      2.148678
  H       7.120674     -5.717701      3.138612
  H       7.156680     -3.364084      3.973880
  H       5.095969     -1.969398      3.795854
  H       3.028261     -2.906725      2.810293
  H       1.654953     -3.337324      0.090856
  H      -0.147209     -1.654245      0.416342
  H      -9.079819     -3.682076      5.706572
  H      -7.971306     -5.058650      5.915310
  H      -9.030011     -4.969431      4.485714
  H      -6.803842     -2.967861      5.201036
  H      -7.084963     -1.873793      3.170855
  H      -8.685336     -1.981973      3.937156
  H      -6.559385     -3.029266      1.127146
  H      -7.360549     -4.200456     -0.917354
  H      -9.409434     -7.326575     -3.581611
  H      -8.257839     -9.520963     -3.571046
  H      -7.185296    -10.370028     -1.482238
  H      -7.305847     -9.001803      0.602073
  H      -8.480786     -6.822457      0.603067
  H     -11.241880     -4.677057      0.885577
  H     -10.452334     -3.462045      2.906127
  H      -5.345380     -5.634835      6.904790
  H      -5.052396     -3.886534      6.892977
  H      -4.576979     -4.849885      8.313168
  H      -2.940040     -6.102539      6.962560
  H      -2.365802     -3.965448      8.181350
  H      -2.488948     -3.098660      6.646433
  H      -0.901742     -6.521904      7.025026
  H       1.490349     -6.929649      6.645751
  H       2.985688     -5.887794      8.824913
  H       3.853640     -7.737241     10.229563
  H       5.597334     -9.282910      9.338520
  H       6.455153     -8.965698      7.016823
  H       5.547854     -7.139808      5.590354
  H       2.152287     -2.690875      6.234770
  H      -0.274218     -2.292230      6.532705
  N      -4.250626     -2.267171      4.918373
  H      -4.353479     -1.328736      4.532580
  H      -4.335791     -2.190489      5.932613
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655483-5Hdw/orca E -7539.474456917337
  N      -3.655523     -3.354661      2.079309
  C      -3.561359     -4.336117      0.997761
  C      -3.400821     -5.738407      1.558997
  N      -4.345692     -5.950977      2.680169
  C      -5.736753     -6.164428      2.215823
  C      -6.716826     -5.720232      3.290174
  N      -6.278732     -4.439418      3.853556
  Mo     -4.353130     -4.020988      3.850408
  N      -3.331285     -5.201674      5.123453
  C      -2.827027     -6.441299      4.534583
  C      -3.877593     -7.021475      3.593884
  H      -2.602883     -7.190639      5.313228
  H      -1.878015     -6.277403      3.987999
  H      -4.742186     -7.352650      4.186230
  H      -3.497558     -7.883854      3.015034
  H      -7.713493     -5.644754      2.824961
  H      -6.798354     -6.492501      4.081372
  H      -5.882134     -5.542549      1.323190
  H      -5.896486     -7.219359      1.927909
  H      -2.681756     -4.132042      0.360948
  H      -4.444753     -4.287105      0.324351
  H      -2.386357     -5.838770      1.968739
  H      -3.539350     -6.508317      0.777404
  C      -4.363817     -0.977792      1.700508
  C      -3.235288     -2.010777      1.657350
  C      -1.986076     -1.535274      2.441750
  C      -0.843090     -2.496824      2.281928
  C      -0.638926     -3.522128      3.215024
  C       0.376772     -4.462315      3.042385
  C       1.205070     -4.397944      1.916105
  S       2.484440     -5.613153      1.686705
  C       3.910331     -4.837219      2.409753
  C       5.071087     -5.622044      2.504905
  C       6.229878     -5.088654      3.065715
  C       6.250793     -3.771242      3.534285
  C       5.096221     -2.993550      3.434092
  C       3.927685     -3.517033      2.877460
  C       1.008253     -3.383911      0.968264
  C      -0.002642     -2.442312      1.159134
  C      -8.412967     -4.376465      5.171248
  C      -7.318750     -3.587168      4.448857
  C      -7.900792     -2.564385      3.424138
  C      -8.438345     -3.182009      2.167978
  C      -7.587406     -3.384214      1.067805
  C      -8.029396     -4.044013     -0.074891
  C      -9.342358     -4.531405     -0.138044
  S      -9.913654     -5.397544     -1.582562
  C      -9.024826     -6.934919     -1.486170
  C      -8.961363     -7.709302     -2.656065
  C      -8.314747     -8.944543     -2.641530
  C      -7.714902     -9.418206     -1.471013
  C      -7.776927     -8.643949     -0.309946
  C      -8.431532     -7.411431     -0.308968
  C     -10.214041     -4.306988      0.934313
  C      -9.763934     -3.629484      2.069130
  C      -4.639077     -4.854138      7.212858
  C      -3.260214     -5.112743      6.590013
  C      -2.236956     -4.076195      7.089232
  C      -0.780767     -4.370625      6.812983
  C      -0.247528     -5.669243      6.842509
  C       1.109621     -5.908241      6.636840
  C       1.989856     -4.837114      6.428969
  S       3.712667     -5.057311      6.070005
  C       4.211440     -6.400553      7.116277
  C       3.738426     -6.572982      8.425860
  C       4.230279     -7.615385      9.209971
  C       5.210314     -8.479768      8.710896
  C       5.691394     -8.297934      7.412349
  C       5.189130     -7.271177      6.611145
  C       1.476663     -3.533329      6.402382
  C       0.110655     -3.314815      6.576491
  H      -4.788652     -0.880928      2.708223
  H      -4.001060      0.012179      1.384541
  H      -5.177821     -1.273745      1.023916
  H      -2.919488     -2.085598      0.599905
  H      -2.259577     -1.444679      3.504011
  H      -1.700084     -0.538155      2.070346
  H      -1.278284     -3.585596      4.096103
  H       0.542181     -5.238152      3.791305
  H       5.058752     -6.654434      2.148577
  H       7.124042     -5.710921      3.139434
  H       7.157869     -3.358256      3.977466
  H       5.095803     -1.965321      3.801215
  H       3.028945     -2.903442      2.814726
  H       1.657616     -3.332569      0.092923
  H      -0.145452     -1.650517      0.418895
  H      -9.080083     -3.682569      5.702644
  H      -7.971308     -5.058917      5.911571
  H      -9.029324     -4.969612      4.481485
  H      -6.803908     -2.967779      5.198482
  H      -7.084287     -1.873011      3.168533
  H      -8.685061     -1.981873      3.933930
  H      -6.557188     -3.027630      1.124867
  H      -7.356839     -4.198751     -0.920382
  H      -9.413370     -7.336887     -3.577657
  H      -8.271323     -9.536103     -3.557882
  H      -7.202723    -10.381276     -1.465440
  H      -7.317335     -9.003792      0.613132
  H      -8.482349     -6.819228      0.604891
  H     -11.239171     -4.676466      0.879922
  H     -10.451007     -3.462147      2.901529
  H      -5.346309     -5.635863      6.902434
  H      -5.053069     -3.887594      6.891647
  H      -4.578693     -4.851686      8.311694
  H      -2.940992     -6.103882      6.961279
  H      -2.367124     -3.967745      8.181737
  H      -2.489637     -3.099816      6.647414
  H      -0.902523     -6.523396      7.022959
  H       1.489723     -6.930572      6.644348
  H       2.985418     -5.892637      8.825201
  H       3.852605     -7.745390     10.226041
  H       5.595280     -9.290219      9.331593
  H       6.452844     -8.968884      7.010371
  H       5.546183     -7.139671      5.587667
  H       2.151658     -2.691238      6.238772
  H      -0.274980     -2.293095      6.536014
  N      -4.250364     -2.267389      4.918894
  H      -4.353782     -1.328763      4.533730
  H      -4.337154     -2.191684      5.933073
