140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661802-QHZO/orca E -6291.708804206006
  N      -3.169582     -3.574849      2.207176
  C      -3.123799     -4.546821      1.144731
  C      -2.567440     -5.853908      1.711988
  N      -3.347672     -6.219032      2.890651
  C      -4.535464     -6.965873      2.513563
  C      -5.582915     -6.838646      3.617250
  N      -5.782773     -5.453379      3.991275
  Mo     -4.011120     -4.404663      3.865310
  N      -2.727455     -5.050085      5.302658
  C      -1.770274     -5.941040      4.702855
  C      -2.530424     -6.955470      3.849873
  H      -1.161114     -6.495055      5.418854
  H      -1.072508     -5.379065      4.059114
  H      -3.184367     -7.506322      4.527590
  H      -1.856829     -7.660864      3.339900
  H      -6.495795     -7.318374      3.240660
  H      -5.258203     -7.426201      4.495693
  H      -4.947653     -6.514485      1.607392
  H      -4.298602     -8.022821      2.309050
  H      -2.508460     -4.234733      0.298992
  H      -4.131367     -4.735071      0.732813
  H      -1.536446     -5.671730      2.024395
  H      -2.572440     -6.663314      0.966015
  C      -0.237404     -1.250543     -3.469064
  C      -0.961571     -1.005934     -2.151191
  C      -1.857450     -2.200239     -1.782809
  N      -2.624728     -2.098920     -0.558158
  C      -3.633015     -1.063029     -0.557826
  C      -4.553431     -1.308520      0.628622
  C      -3.778218     -1.224142      1.938627
  C      -2.615161     -2.251635      1.960418
  C      -1.649350     -1.967777      3.158984
  C      -1.228592     -0.500076      3.384098
  C       0.253179     -0.543043      3.760212
  C       0.783714     -1.703263      2.927065
  C      -0.316304     -2.749358      3.085905
  C      -1.819878     -2.035682      0.646591
  C     -10.577806     -0.258231      5.912704
  C     -10.284259     -1.754257      5.901808
  C      -8.822254     -2.031061      5.548726
  N      -8.572241     -3.435736      5.289287
  C      -8.725900     -4.254974      6.481469
  C      -8.075713     -5.624515      6.281621
  C      -8.108697     -5.994488      4.806477
  C      -7.181463     -5.050238      3.989488
  C      -7.718725     -4.986727      2.522007
  C      -9.143143     -4.415123      2.383805
  C      -9.108258     -3.547470      1.126780
  C      -7.708333     -2.943958      1.158133
  C      -6.831994     -4.110786      1.617348
  C      -7.279467     -3.668057      4.663461
  C      -1.426704     -9.923965      9.705475
  C      -1.994039     -8.564278      9.318235
  C      -2.266814     -8.481380      7.805779
  N      -2.908416     -7.275557      7.329564
  C      -4.322188     -7.156954      7.670115
  C      -4.662424     -5.768757      8.194098
  C      -4.210575     -4.719848      7.184008
  C      -2.723665     -4.873783      6.746626
  C      -1.927040     -3.574779      7.106335
  C      -2.169941     -2.960951      8.504381
  C      -0.831746     -2.339326      8.947465
  C       0.062386     -2.396533      7.708866
  C      -0.399293     -3.679019      7.027643
  C      -2.148362     -6.064526      7.552581
  H       0.396104     -0.402498     -3.720700
  H      -0.953207     -1.396559     -4.275642
  H       0.387710     -2.138898     -3.401665
  H      -1.573599     -0.105340     -2.235440
  H      -0.227333     -0.842857     -1.359302
  H      -2.574308     -2.366091     -2.594096
  H      -1.232444     -3.097170     -1.705337
  H      -3.193382     -0.050185     -0.481187
  H      -4.194338     -1.122834     -1.494467
  H      -5.366080     -0.578919      0.626090
  H      -4.975673     -2.306878      0.532603
  H      -3.405961     -0.206437      2.065892
  H      -4.454551     -1.465328      2.759020
  H      -2.195385     -2.354810      4.026462
  H      -1.334916      0.078332      2.465430
  H      -1.827667     -0.010258      4.152444
  H       0.761946      0.399010      3.554502
  H       0.369391     -0.773355      4.820283
  H       0.882804     -1.400108      1.883414
  H       1.752600     -2.063484      3.273427
  H      -0.163487     -3.272756      4.029278
  H      -0.309472     -3.497369      2.296483
  H      -1.023739     -2.774686      0.548251
  H      -1.340155     -1.045956      0.734796
  H      -9.942545      0.250146      6.635684
  H     -10.396202      0.175488      4.931521
  H     -11.615856     -0.077494      6.181529
  H     -10.515431     -2.172466      6.882535
  H     -10.918182     -2.251190      5.165412
  H      -8.173574     -1.643322      6.359809
  H      -8.582682     -1.478715      4.635062
  H      -9.797618     -4.379491      6.663009
  H      -8.286720     -3.756968      7.366769
  H      -7.036175     -5.608744      6.607321
  H      -8.604830     -6.371525      6.877003
  H      -7.816153     -7.036277      4.688075
  H      -9.130048     -5.889661      4.442605
  H      -7.713532     -6.013116      2.140503
  H      -9.892224     -5.203588      2.302806
  H      -9.379730     -3.804722      3.253300
  H      -9.221563     -4.168802      0.235400
  H      -9.894971     -2.792635      1.119730
  H      -7.675847     -2.125799      1.878980
  H      -7.402759     -2.552620      0.188139
  H      -5.927683     -3.795913      2.162075
  H      -6.518130     -4.682195      0.740956
  H      -6.472878     -3.620426      5.406830
  H      -7.116865     -2.895093      3.913625
  H      -2.128695    -10.716903      9.454799
  H      -1.228357     -9.965607     10.774589
  H      -0.495164    -10.112138      9.175256
  H      -2.923022     -8.387821      9.866060
  H      -1.285684     -7.782729      9.601597
  H      -1.315295     -8.581511      7.271227
  H      -2.900153     -9.323689      7.509786
  H      -4.614682     -7.915480      8.406385
  H      -4.907794     -7.336695      6.756629
  H      -4.190314     -5.608136      9.166576
  H      -5.741310     -5.697790      8.349301
  H      -4.788401     -4.845841      6.258027
  H      -4.402950     -3.730605      7.603087
  H      -2.230205     -2.841444      6.349306
  H      -2.490185     -3.719012      9.217859
  H      -2.948330     -2.197919      8.468147
  H      -0.956276     -1.322259      9.318597
  H      -0.386247     -2.933282      9.747177
  H       1.123054     -2.406372      7.959099
  H      -0.132801     -1.538614      7.063240
  H      -0.033362     -4.529603      7.602202
  H      -0.044646     -3.775739      6.004348
  H      -2.118017     -5.766834      8.613509
  H      -1.118010     -6.277628      7.267720
  N      -4.680588     -2.617522      4.811270
  H      -4.339094     -2.246352      5.704741
  H      -5.399809     -1.980354      4.451527
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661802-QHZO/orca E -6291.735906594595
  N      -3.152767     -3.549812      2.254277
  C      -3.124122     -4.522220      1.167369
  C      -2.575482     -5.833185      1.717594
  N      -3.361041     -6.196481      2.914165
  C      -4.574241     -6.934112      2.538233
  C      -5.608023     -6.784731      3.643990
  N      -5.786307     -5.379047      4.014071
  Mo     -4.004660     -4.350760      3.913356
  N      -2.729914     -5.046397      5.321958
  C      -1.765232     -5.953692      4.716763
  C      -2.534999     -6.959688      3.871916
  H      -1.166555     -6.512602      5.443199
  H      -1.050423     -5.403688      4.077879
  H      -3.189557     -7.514191      4.553511
  H      -1.871767     -7.665706      3.345256
  H      -6.532791     -7.245233      3.270398
  H      -5.298319     -7.378984      4.524735
  H      -4.984050     -6.480847      1.626301
  H      -4.348542     -7.995316      2.337204
  H      -2.507739     -4.201948      0.322247
  H      -4.133932     -4.693868      0.749523
  H      -1.534999     -5.667066      2.021095
  H      -2.601525     -6.643765      0.970873
  C      -0.282468     -1.350492     -3.491363
  C      -0.975701     -1.066564     -2.159233
  C      -1.904770     -2.225504     -1.756142
  N      -2.645875     -2.087247     -0.509195
  C      -3.629187     -1.016640     -0.494743
  C      -4.526882     -1.213169      0.720061
  C      -3.704206     -1.153946      2.008139
  C      -2.568339     -2.216281      2.014710
  C      -1.565362     -1.935575      3.191834
  C      -1.103057     -0.469919      3.370871
  C       0.389929     -0.542491      3.721235
  C       0.878204     -1.744724      2.910390
  C      -0.249075     -2.761296      3.115740
  C      -1.803739     -2.044452      0.677946
  C     -10.922127     -0.363274      5.840735
  C     -10.550364     -1.846514      5.838636
  C      -9.068112     -2.053334      5.515930
  N      -8.729300     -3.447446      5.267549
  C      -8.866312     -4.284888      6.459302
  C      -8.132909     -5.616873      6.265834
  C      -8.106695     -5.975445      4.782940
  C      -7.210881     -4.982662      3.986155
  C      -7.698049     -4.948125      2.488994
  C      -9.150276     -4.452073      2.277926
  C      -9.108740     -3.597453      1.003970
  C      -7.741283     -2.916566      1.078864
  C      -6.824353     -4.032303      1.594736
  C      -7.410687     -3.604854      4.669178
  C      -1.388587     -9.976990      9.637493
  C      -1.944721     -8.597248      9.287247
  C      -2.292235     -8.491184      7.791125
  N      -2.930475     -7.258862      7.353730
  C      -4.328680     -7.105596      7.780043
  C      -4.600125     -5.706499      8.324876
  C      -4.175638     -4.663528      7.293517
  C      -2.702086     -4.854441      6.781728
  C      -1.852419     -3.580658      7.109721
  C      -2.034123     -2.964264      8.522018
  C      -0.657770     -2.377405      8.919244
  C       0.195139     -2.456232      7.644128
  C      -0.327186     -3.725182      6.971564
  C      -2.123680     -6.066476      7.546069
  H       0.380200     -0.523884     -3.770744
  H      -1.021029     -1.483259     -4.291365
  H       0.319220     -2.265627     -3.428010
  H      -1.561530     -0.140785     -2.241090
  H      -0.218453     -0.912342     -1.377676
  H      -2.645574     -2.379090     -2.556173
  H      -1.305618     -3.148202     -1.685186
  H      -3.153909     -0.012894     -0.443373
  H      -4.217124     -1.067386     -1.421662
  H      -5.310042     -0.443751      0.737287
  H      -5.013497     -2.193149      0.640077
  H      -3.283363     -0.147087      2.119518
  H      -4.356487     -1.349892      2.863800
  H      -2.108828     -2.263708      4.087095
  H      -1.216193      0.088518      2.433018
  H      -1.683537      0.059004      4.136413
  H       0.922213      0.385896      3.482216
  H       0.521974     -0.745707      4.792762
  H       0.966265     -1.470892      1.850025
  H       1.851573     -2.122203      3.246333
  H      -0.092738     -3.268356      4.075142
  H      -0.275349     -3.538017      2.343757
  H      -1.031944     -2.817015      0.566708
  H      -1.278647     -1.072483      0.752576
  H     -10.326755      0.185599      6.580724
  H     -10.741869      0.084407      4.855885
  H     -11.980690     -0.230682      6.088695
  H     -10.783158     -2.279400      6.820244
  H     -11.146954     -2.382454      5.087898
  H      -8.454685     -1.628215      6.341713
  H      -8.832558     -1.486388      4.602529
  H      -9.937047     -4.471161      6.621820
  H      -8.474357     -3.763350      7.358901
  H      -7.099066     -5.545657      6.624171
  H      -8.632668     -6.401198      6.847214
  H      -7.762212     -7.006574      4.654295
  H      -9.125637     -5.917269      4.385167
  H      -7.625072     -5.981128      2.117688
  H      -9.856030     -5.285406      2.180612
  H      -9.463304     -3.842144      3.131962
  H      -9.151865     -4.240482      0.113298
  H      -9.940344     -2.884561      0.947617
  H      -7.780307     -2.082374      1.793390
  H      -7.407506     -2.514236      0.115156
  H      -5.957197     -3.652400      2.159189
  H      -6.434309     -4.601099      0.740740
  H      -6.628020     -3.502767      5.439536
  H      -7.275543     -2.810166      3.927708
  H      -2.124545    -10.759625      9.416276
  H      -1.134260    -10.037074     10.701529
  H      -0.482314    -10.188031      9.056441
  H      -2.846175     -8.401942      9.885941
  H      -1.205127     -7.826849      9.545535
  H      -1.366762     -8.615094      7.204936
  H      -2.960394     -9.322273      7.518494
  H      -4.591921     -7.859346      8.538372
  H      -4.988751     -7.277836      6.909450
  H      -4.070130     -5.558274      9.275595
  H      -5.671356     -5.603561      8.541710
  H      -4.821431     -4.775783      6.413125
  H      -4.326525     -3.662444      7.713405
  H      -2.166275     -2.831895      6.365220
  H      -2.353972     -3.720363      9.248916
  H      -2.801892     -2.181452      8.513347
  H      -0.740100     -1.354097      9.302807
  H      -0.198284     -2.988915      9.706223
  H       1.270310     -2.493334      7.855316
  H       0.001659     -1.585020      7.003147
  H       0.037141     -4.595057      7.533345
  H      -0.007656     -3.831552      5.928888
  H      -2.034355     -5.768907      8.607568
  H      -1.106390     -6.303164      7.213743
  N      -4.520638     -2.583755      4.882633
  H      -4.133074     -2.257483      5.772082
  H      -5.198689     -1.895122      4.553775
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661802-QHZO/orca E -6291.748625977714
  N      -3.175972     -3.576800      2.258447
  C      -3.126861     -4.543212      1.146211
  C      -2.539279     -5.839191      1.675928
  N      -3.314749     -6.233871      2.885972
  C      -4.527579     -7.001822      2.512157
  C      -5.551959     -6.866239      3.621587
  N      -5.742287     -5.445026      3.985658
  Mo     -4.007628     -4.381483      3.909586
  N      -2.735560     -5.072437      5.294126
  C      -1.724392     -5.957850      4.695276
  C      -2.457254     -6.984564      3.848613
  H      -1.122833     -6.495803      5.436621
  H      -1.010602     -5.388781      4.071394
  H      -3.096994     -7.568774      4.524142
  H      -1.773714     -7.662767      3.309923
  H      -6.473773     -7.332214      3.251436
  H      -5.240179     -7.455242      4.505232
  H      -4.948062     -6.557691      1.596864
  H      -4.275866     -8.057670      2.311546
  H      -2.523392     -4.187988      0.305216
  H      -4.131816     -4.729034      0.723955
  H      -1.497406     -5.655782      1.973958
  H      -2.557210     -6.649733      0.927821
  C      -0.367535     -1.303410     -3.474851
  C      -1.055541     -1.030573     -2.134457
  C      -1.982376     -2.191518     -1.733105
  N      -2.716187     -2.065692     -0.473264
  C      -3.706603     -0.993289     -0.438124
  C      -4.588524     -1.191175      0.789210
  C      -3.739712     -1.153856      2.063536
  C      -2.600548     -2.211827      2.048010
  C      -1.585978     -1.943090      3.218717
  C      -1.126623     -0.474001      3.413010
  C       0.372608     -0.548124      3.753482
  C       0.860333     -1.740197      2.919203
  C      -0.264108     -2.767924      3.114731
  C      -1.854327     -2.036499      0.704101
  C     -10.667576     -0.195497      5.786620
  C     -10.346845     -1.692459      5.830330
  C      -8.888350     -1.969150      5.456377
  N      -8.598274     -3.385887      5.257829
  C      -8.718334     -4.175248      6.491376
  C      -8.030087     -5.538083      6.323489
  C      -8.062025     -5.962909      4.854214
  C      -7.176445     -5.019729      3.986795
  C      -7.685163     -5.022284      2.494273
  C      -9.150734     -4.543591      2.289531
  C      -9.137480     -3.716473      0.991977
  C      -7.773832     -3.017307      1.030294
  C      -6.836169     -4.112999      1.559803
  C      -7.307105     -3.603175      4.616323
  C      -1.387704     -9.978794      9.643009
  C      -1.974363     -8.612334      9.278166
  C      -2.281988     -8.507840      7.774076
  N      -2.943475     -7.285940      7.320002
  C      -4.361986     -7.170532      7.716938
  C      -4.680077     -5.775851      8.254468
  C      -4.252819     -4.717495      7.236883
  C      -2.752937     -4.869732      6.770021
  C      -1.937779     -3.578270      7.112842
  C      -2.175354     -2.960950      8.521499
  C      -0.820000     -2.333144      8.949748
  C       0.071195     -2.397976      7.693439
  C      -0.403091     -3.684180      7.011767
  C      -2.168361     -6.073135      7.537492
  H       0.298691     -0.473744     -3.757105
  H      -1.111133     -1.431178     -4.279305
  H       0.238405     -2.223982     -3.426191
  H      -1.643072     -0.099237     -2.203169
  H      -0.292649     -0.875178     -1.351619
  H      -2.730136     -2.341468     -2.532923
  H      -1.381769     -3.119921     -1.677869
  H      -3.229719      0.013607     -0.389184
  H      -4.305496     -1.037047     -1.362497
  H      -5.365642     -0.410430      0.829345
  H      -5.104438     -2.161860      0.704605
  H      -3.301627     -0.150386      2.177106
  H      -4.367206     -1.334396      2.943920
  H      -2.120846     -2.263729      4.123039
  H      -1.250078      0.098114      2.479161
  H      -1.711794      0.046438      4.186572
  H       0.903531      0.389595      3.528832
  H       0.512465     -0.767738      4.827188
  H       0.938816     -1.446787      1.857839
  H       1.844130     -2.120009      3.235922
  H      -0.097444     -3.296378      4.065197
  H      -0.293937     -3.536016      2.326380
  H      -1.079998     -2.811536      0.578734
  H      -1.318695     -1.068117      0.787535
  H     -10.022035      0.367759      6.481194
  H     -10.513287      0.211479      4.773239
  H     -11.714062     -0.008669      6.072174
  H     -10.555952     -2.080923      6.841070
  H     -10.996816     -2.241385      5.127183
  H      -8.223416     -1.528811      6.238253
  H      -8.666501     -1.447741      4.507883
  H      -9.789395     -4.320356      6.706713
  H      -8.275792     -3.627482      7.355622
  H      -6.979544     -5.478126      6.649958
  H      -8.525667     -6.285936      6.960030
  H      -7.750197     -7.009805      4.753592
  H      -9.094543     -5.897000      4.479695
  H      -7.605790     -6.066005      2.145281
  H      -9.851434     -5.389745      2.227850
  H      -9.463502     -3.916781      3.138579
  H      -9.186313     -4.383120      0.112770
  H      -9.983743     -3.014960      0.926691
  H      -7.811648     -2.165290      1.732897
  H      -7.449770     -2.621960      0.055210
  H      -5.962999     -3.701673      2.093301
  H      -6.440928     -4.698504      0.714512
  H      -6.482744     -3.476407      5.349611
  H      -7.179618     -2.837197      3.835338
  H      -2.095610    -10.788431      9.398830
  H      -1.159531    -10.040409     10.718133
  H      -0.453878    -10.168162      9.086972
  H      -2.901753     -8.442579      9.853574
  H      -1.267534     -7.815115      9.565185
  H      -1.333943     -8.608817      7.211322
  H      -2.917877     -9.361049      7.476688
  H      -4.618156     -7.932035      8.474390
  H      -5.008436     -7.369758      6.837661
  H      -4.181788     -5.613925      9.224433
  H      -5.763201     -5.695504      8.441065
  H      -4.888016     -4.846077      6.349575
  H      -4.443157     -3.712780      7.639132
  H      -2.249769     -2.833217      6.359503
  H      -2.497810     -3.724836      9.246646
  H      -2.971777     -2.202377      8.487410
  H      -0.937229     -1.307852      9.330803
  H      -0.363634     -2.930263      9.755386
  H       1.146009     -2.403414      7.930727
  H      -0.125645     -1.531402      7.036897
  H      -0.032327     -4.547581      7.590161
  H      -0.047524     -3.793228      5.975997
  H      -2.109380     -5.768644      8.602401
  H      -1.131872     -6.281350      7.237963
  N      -4.496292     -2.693181      4.876592
  H      -4.095553     -2.385861      5.764334
  H      -5.182996     -2.003699      4.571441
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661802-QHZO/orca E -6291.754394010541
  N      -3.190754     -3.579063      2.277382
  C      -3.161596     -4.543938      1.157035
  C      -2.556594     -5.830023      1.674125
  N      -3.311681     -6.224831      2.899349
  C      -4.524515     -7.007974      2.545825
  C      -5.533946     -6.853832      3.659451
  N      -5.721401     -5.421392      3.987899
  Mo     -4.018873     -4.343355      3.934779
  N      -2.753596     -5.047437      5.292354
  C      -1.719758     -5.917236      4.698292
  C      -2.432403     -6.959413      3.858913
  H      -1.116258     -6.434813      5.452519
  H      -1.013099     -5.333929      4.082810
  H      -3.059069     -7.560383      4.531524
  H      -1.740458     -7.619288      3.309690
  H      -6.465129     -7.322490      3.314484
  H      -5.217017     -7.413947      4.558061
  H      -4.947054     -6.583473      1.622827
  H      -4.261834     -8.064025      2.363439
  H      -2.579065     -4.176552      0.308261
  H      -4.174628     -4.723334      0.756749
  H      -1.510789     -5.647744      1.957634
  H      -2.587441     -6.646385      0.933268
  C      -0.428937     -1.310887     -3.467423
  C      -1.089126     -1.037011     -2.114842
  C      -2.036948     -2.177266     -1.711438
  N      -2.744305     -2.049332     -0.436138
  C      -3.707563     -0.952817     -0.374254
  C      -4.561371     -1.120986      0.875977
  C      -3.675247     -1.123584      2.121910
  C      -2.575192     -2.213697      2.076660
  C      -1.527153     -1.997829      3.221391
  C      -0.984724     -0.552557      3.398746
  C       0.512410     -0.708278      3.717571
  C       0.920537     -1.926157      2.878419
  C      -0.254303     -2.892821      3.091073
  C      -1.854721     -2.056619      0.718925
  C     -10.801929     -0.288593      5.760232
  C     -10.454902     -1.778696      5.771258
  C      -8.986139     -2.020296      5.423709
  N      -8.660528     -3.426274      5.210060
  C      -8.803320     -4.234952      6.429255
  C      -8.079918     -5.578947      6.260909
  C      -8.049211     -5.976668      4.786743
  C      -7.167418     -4.997300      3.965159
  C      -7.637831     -4.975560      2.468453
  C      -9.123603     -4.562529      2.258366
  C      -9.134484     -3.692343      0.990817
  C      -7.808498     -2.928199      1.077829
  C      -6.822095     -3.993137      1.581610
  C      -7.339312     -3.600424      4.620596
  C      -1.350784     -9.932270      9.620589
  C      -1.953603     -8.571675      9.266104
  C      -2.284906     -8.466427      7.769349
  N      -2.956576     -7.244777      7.326590
  C      -4.363131     -7.129916      7.765765
  C      -4.664027     -5.730446      8.295295
  C      -4.258336     -4.682895      7.257611
  C      -2.765225     -4.829409      6.779078
  C      -1.939516     -3.546642      7.111231
  C      -2.154601     -2.934805      8.527418
  C      -0.791209     -2.309306      8.934445
  C       0.080415     -2.373932      7.664327
  C      -0.408009     -3.655424      6.984244
  C      -2.175080     -6.035518      7.532135
  H       0.254573     -0.497507     -3.754935
  H      -1.185092     -1.411965     -4.263983
  H       0.155035     -2.246547     -3.441832
  H      -1.652521     -0.089231     -2.161713
  H      -0.311651     -0.904496     -1.342050
  H      -2.801271     -2.301663     -2.499773
  H      -1.461148     -3.122461     -1.678203
  H      -3.204996      0.042100     -0.342572
  H      -4.328093     -0.982029     -1.284387
  H      -5.303989     -0.308803      0.942776
  H      -5.126453     -2.063933      0.800657
  H      -3.186956     -0.141250      2.216483
  H      -4.271025     -1.258474      3.031859
  H      -2.056702     -2.272791      4.142802
  H      -1.090647      0.021983      2.463810
  H      -1.533114      0.003617      4.173821
  H       1.091597      0.198703      3.487541
  H       0.655154     -0.934018      4.789854
  H       0.996709     -1.636828      1.815588
  H       1.889070     -2.357734      3.173904
  H      -0.099825     -3.435315      4.035406
  H      -0.339557     -3.655983      2.302555
  H      -1.105487     -2.851857      0.572466
  H      -1.281987     -1.108885      0.799303
  H     -10.184507      0.270638      6.483085
  H     -10.632932      0.150941      4.762896
  H     -11.857117     -0.123754      6.026010
  H     -10.681562     -2.200631      6.764950
  H     -11.079807     -2.321947      5.041133
  H      -8.343989     -1.577568      6.224707
  H      -8.752434     -1.480407      4.488630
  H      -9.876328     -4.401553      6.614933
  H      -8.396525     -3.688843      7.312390
  H      -7.045147     -5.501631      6.628623
  H      -8.576753     -6.349763      6.868346
  H      -7.709757     -7.013980      4.671383
  H      -9.068942     -5.931998      4.373962
  H      -7.501112     -6.001347      2.087902
  H      -9.781967     -5.439311      2.166210
  H      -9.476336     -3.980644      3.125215
  H      -9.136835     -4.328840      0.088067
  H     -10.015875     -3.035267      0.933098
  H      -7.900296     -2.109275      1.814694
  H      -7.488020     -2.471093      0.129343
  H      -5.977190     -3.552618      2.136706
  H      -6.380384     -4.527523      0.725355
  H      -6.548334     -3.469649      5.387534
  H      -7.190662     -2.809755      3.866432
  H      -2.053970    -10.749313      9.387561
  H      -1.103644     -9.997475     10.691108
  H      -0.424085    -10.117965      9.051413
  H      -2.872521     -8.408018      9.857012
  H      -1.252501     -7.766935      9.546691
  H      -1.347516     -8.567520      7.189114
  H      -2.922081     -9.321213      7.479412
  H      -4.590826     -7.883133      8.540348
  H      -5.038465     -7.344182      6.912742
  H      -4.146554     -5.559187      9.253592
  H      -5.742076     -5.643070      8.505288
  H      -4.916467     -4.826733      6.389077
  H      -4.450821     -3.669468      7.636106
  H      -2.253892     -2.791850      6.369826
  H      -2.466725     -3.700696      9.254659
  H      -2.955065     -2.180170      8.508900
  H      -0.898735     -1.286369      9.323823
  H      -0.323731     -2.909795      9.730980
  H       1.158822     -2.379670      7.882889
  H      -0.122260     -1.504855      7.012361
  H      -0.032527     -4.523799      7.552609
  H      -0.066408     -3.765063      5.944530
  H      -2.091770     -5.725889      8.595316
  H      -1.143413     -6.245425      7.220047
  N      -4.440067     -2.698447      4.865631
  H      -4.012666     -2.398075      5.743756
  H      -5.113135     -1.990124      4.566639
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661802-QHZO/orca E -6291.756280692115
  N      -3.173670     -3.573161      2.323727
  C      -3.155370     -4.523641      1.193674
  C      -2.540776     -5.813169      1.686059
  N      -3.284795     -6.223077      2.908752
  C      -4.492070     -7.008228      2.554631
  C      -5.502124     -6.851277      3.665935
  N      -5.688341     -5.419806      3.981259
  Mo     -4.007252     -4.330175      3.976859
  N      -2.758579     -5.074303      5.314932
  C      -1.713009     -5.927110      4.719951
  C      -2.404957     -6.961811      3.858113
  H      -1.116445     -6.444569      5.479164
  H      -1.007407     -5.326724      4.124814
  H      -3.028467     -7.585497      4.511172
  H      -1.701246     -7.600771      3.299838
  H      -6.437553     -7.317069      3.327494
  H      -5.185996     -7.397849      4.572086
  H      -4.907592     -6.586305      1.628715
  H      -4.224896     -8.063547      2.374253
  H      -2.589321     -4.136928      0.342923
  H      -4.174658     -4.694961      0.809661
  H      -1.493980     -5.636881      1.965546
  H      -2.576214     -6.621145      0.936159
  C      -0.565697     -1.237166     -3.455996
  C      -1.211201     -0.982071     -2.095287
  C      -2.117326     -2.148674     -1.676771
  N      -2.804482     -2.042514     -0.390121
  C      -3.799202     -0.977406     -0.319204
  C      -4.617409     -1.141360      0.954239
  C      -3.698963     -1.121705      2.173511
  C      -2.582727     -2.189023      2.117690
  C      -1.523003     -1.943944      3.239467
  C      -1.048909     -0.475279      3.428480
  C       0.451553     -0.564001      3.743349
  C       0.913742     -1.737750      2.874537
  C      -0.209174     -2.766056      3.068116
  C      -1.892877     -2.023399      0.745199
  C     -10.733101     -0.192883      5.608425
  C     -10.384611     -1.678901      5.674346
  C      -8.934614     -1.938157      5.272255
  N      -8.610181     -3.353464      5.140961
  C      -8.712986     -4.075316      6.415384
  C      -8.002252     -5.431310      6.314511
  C      -8.000711     -5.916759      4.869454
  C      -7.137429     -4.992784      3.969128
  C      -7.614583     -5.081444      2.482935
  C      -9.103425     -4.700758      2.240730
  C      -9.114802     -3.922152      0.916117
  C      -7.794998     -3.144455      0.956999
  C      -6.805427     -4.167820      1.527825
  C      -7.301607     -3.558972      4.534531
  C      -1.468601    -10.028384      9.579089
  C      -2.044288     -8.651570      9.253570
  C      -2.388452     -8.515073      7.763497
  N      -3.027386     -7.268892      7.345360
  C      -4.417268     -7.113573      7.818393
  C      -4.669119     -5.704268      8.340798
  C      -4.239275     -4.676959      7.293958
  C      -2.758121     -4.860461      6.808628
  C      -1.890816     -3.610580      7.143703
  C      -2.067473     -3.007480      8.567931
  C      -0.684809     -2.417475      8.954872
  C       0.165437     -2.498563      7.673630
  C      -0.366760     -3.760174      6.992750
  C      -2.201935     -6.091368      7.547731
  H       0.087632     -0.406190     -3.756538
  H      -1.328653     -1.362372     -4.239943
  H       0.045863     -2.152984     -3.440524
  H      -1.800774     -0.051510     -2.132440
  H      -0.426765     -0.824572     -1.336547
  H      -2.890370     -2.296693     -2.450528
  H      -1.515877     -3.076428     -1.653972
  H      -3.329421      0.032771     -0.322875
  H      -4.439453     -1.043976     -1.212108
  H      -5.360073     -0.331900      1.032148
  H      -5.183313     -2.083804      0.902009
  H      -3.217253     -0.133507      2.234676
  H      -4.262269     -1.235487      3.104989
  H      -2.013810     -2.256207      4.169988
  H      -1.184285      0.103766      2.501898
  H      -1.621526      0.045296      4.208776
  H       0.985783      0.374091      3.537887
  H       0.605045     -0.808921      4.808454
  H       0.968472     -1.419555      1.820238
  H       1.903529     -2.126686      3.152382
  H      -0.015581     -3.329110      3.990856
  H      -0.263805     -3.505911      2.258406
  H      -1.129175     -2.799931      0.587415
  H      -1.338033     -1.064482      0.808443
  H     -10.085403      0.399785      6.272929
  H     -10.610843      0.199248      4.586895
  H     -11.773183     -0.012601      5.913477
  H     -10.566462     -2.054053      6.693942
  H     -11.041309     -2.255211      5.001951
  H      -8.256144     -1.437822      6.005886
  H      -8.750244     -1.465026      4.292479
  H      -9.778150     -4.218475      6.650758
  H      -8.272031     -3.473261      7.242911
  H      -6.962018     -5.341597      6.660093
  H      -8.491390     -6.160133      6.975925
  H      -7.668121     -6.959150      4.810435
  H      -9.027618     -5.898005      4.477259
  H      -7.469574     -6.130558      2.179211
  H      -9.753598     -5.586571      2.213563
  H      -9.461281     -4.061920      3.062049
  H      -9.108328     -4.618075      0.060337
  H      -9.999748     -3.278832      0.808260
  H      -7.893763     -2.283992      1.641313
  H      -7.469861     -2.743045     -0.013396
  H      -5.954787     -3.689440      2.040331
  H      -6.371069     -4.763494      0.710998
  H      -6.496076     -3.367086      5.268878
  H      -7.177083     -2.819565      3.728876
  H      -2.189748    -10.825626      9.341157
  H      -1.211390    -10.118342     10.643689
  H      -0.553816    -10.226217      8.998583
  H      -2.950534     -8.475977      9.857601
  H      -1.324150     -7.867816      9.539888
  H      -1.463587     -8.636467      7.170211
  H      -3.053541     -9.344790      7.468207
  H      -4.643974     -7.853161      8.604995
  H      -5.116842     -7.318310      6.984403
  H      -4.142193     -5.544431      9.294331
  H      -5.741076     -5.580701      8.557210
  H      -4.911190     -4.804827      6.433858
  H      -4.402142     -3.655208      7.662772
  H      -2.185159     -2.833737      6.418865
  H      -2.383821     -3.771299      9.292751
  H      -2.851265     -2.237193      8.569780
  H      -0.759994     -1.396165      9.351803
  H      -0.221299     -3.032751      9.740454
  H       1.244872     -2.533605      7.875883
  H      -0.020457     -1.622029      7.029203
  H      -0.007420     -4.642334      7.546953
  H      -0.044064     -3.870478      5.949267
  H      -2.088426     -5.791116      8.610700
  H      -1.183675     -6.336065      7.221871
  N      -4.399307     -2.707094      4.910924
  H      -3.959510     -2.418444      5.788960
  H      -5.075774     -1.991966      4.631631
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661802-QHZO/orca E -6291.757387605733
  N      -3.206712     -3.552892      2.298578
  C      -3.191184     -4.508555      1.178804
  C      -2.553586     -5.788237      1.669602
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  H      -1.506331     -5.596922      1.935122
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140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661802-QHZO/orca E -6291.757654355474
  N      -3.162038     -3.587551      2.299205
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  H      -2.552798     -6.642831      0.938606
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  H      -0.570552    -10.230121      8.942170
  H      -2.957394     -8.505415      9.864910
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  H      -1.515738     -8.635013      7.151501
  H      -3.107141     -9.331721      7.466416
  H      -4.649835     -7.798507      8.678344
  H      -5.145116     -7.338877      7.041113
  H      -4.185797     -5.474581      9.280648
  H      -5.770419     -5.529371      8.518877
  H      -4.889687     -4.831372      6.375356
  H      -4.426137     -3.640408      7.583375
  H      -2.163018     -2.835876      6.419744
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  H      -2.933124     -2.216256      8.523631
  H      -0.883578     -1.339434      9.362653
  H      -0.354231     -2.959948      9.818850
  H       1.188236     -2.506845      8.012537
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140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661802-QHZO/orca E -6291.758805487944
  N      -3.233486     -3.536905      2.308471
  C      -3.249617     -4.499452      1.196758
  C      -2.578102     -5.768104      1.674434
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  C      -4.451483     -7.009740      2.630444
  C      -5.437936     -6.828180      3.760944
  N      -5.658753     -5.393090      3.998926
  Mo     -4.018480     -4.260195      4.004486
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  C      -2.328652     -6.869162      3.856187
  H      -1.023674     -6.266850      5.448174
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  H      -1.526466     -5.556579      1.910795
  H      -2.610291     -6.578318      0.926082
  C      -0.441014     -1.255418     -3.450212
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  N      -2.770595     -2.031907     -0.445817
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  C       0.449380     -0.630383      3.762528
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  H      -4.376563     -1.011631     -1.290256
  H      -5.298713     -0.251130      0.931891
  H      -5.164080     -2.014922      0.822778
  H      -3.163889     -0.098640      2.140781
  H      -4.257941     -1.143042      3.029591
  H      -2.048005     -2.237678      4.131482
  H      -1.101083      0.073595      2.439077
  H      -1.615858      0.064008      4.127668
  H       1.023987      0.290426      3.589282
  H       0.547012     -0.886824      4.831460
  H       1.011380     -1.492097      1.855777
  H       1.873892     -2.235622      3.218219
  H      -0.101398     -3.391634      3.968599
  H      -0.307580     -3.529451      2.225998
  H      -1.158526     -2.871051      0.564999
  H      -1.278679     -1.126998      0.772344
  H     -10.148046      0.368683      6.202982
  H     -10.651770      0.168093      4.510677
  H     -11.831055     -0.046253      5.821453
  H     -10.629732     -2.083654      6.618884
  H     -11.085433     -2.288147      4.923544
  H      -8.314307     -1.433117      5.936927
  H      -8.795216     -1.518902      4.223990
  H      -9.813839     -4.219334      6.647171
  H      -8.327126     -3.437695      7.239839
  H      -6.990507     -5.307665      6.760193
  H      -8.517392     -6.140863      7.029521
  H      -7.565060     -6.965345      4.926862
  H      -8.971092     -5.992288      4.536580
  H      -7.486493     -6.162474      2.248159
  H      -9.773676     -5.660924      2.357225
  H      -9.476150     -4.111834      3.166901
  H      -9.200200     -4.713513      0.169121
  H     -10.111369     -3.388928      0.922002
  H      -8.008753     -2.341418      1.709114
  H      -7.632864     -2.784152      0.034066
  H      -6.006550     -3.707412      2.013374
  H      -6.483976     -4.796540      0.714390
  H      -6.533169     -3.393927      5.357943
  H      -7.132101     -2.829146      3.789743
  H      -2.213394    -10.891181      9.123861
  H      -1.135278    -10.259866     10.386353
  H      -0.592950    -10.304273      8.696608
  H      -2.883938     -8.549567      9.797986
  H      -1.271223     -7.962437      9.384674
  H      -1.599399     -8.643129      7.003600
  H      -3.190522     -9.307208      7.391857
  H      -4.618799     -7.746758      8.739651
  H      -5.197168     -7.288072      7.127976
  H      -4.103482     -5.428962      9.310570
  H      -5.717846     -5.457086      8.609736
  H      -4.886582     -4.805765      6.420245
  H      -4.399090     -3.599950      7.603113
  H      -2.137455     -2.803143      6.471870
  H      -2.399131     -3.790748      9.324568
  H      -2.851966     -2.244963      8.614949
  H      -0.772513     -1.416512      9.435794
  H      -0.251937     -3.057782      9.828963
  H       1.258378     -2.564468      8.003726
  H       0.024331     -1.632046      7.134816
  H      -0.002691     -4.658558      7.613958
  H      -0.000130     -3.856375      6.029369
  H      -2.074251     -5.808679      8.600039
  H      -1.215804     -6.370090      7.192924
  N      -4.395573     -2.590384      4.918706
  H      -3.886317     -2.249134      5.737585
  H      -5.112269     -1.902648      4.674938
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661802-QHZO/orca E -6291.759065153077
  N      -3.219336     -3.540770      2.351088
  C      -3.227461     -4.496433      1.232231
  C      -2.549692     -5.764247      1.702388
  N      -3.243759     -6.202175      2.937227
  C      -4.441326     -7.009702      2.622139
  C      -5.436245     -6.834796      3.744436
  N      -5.648300     -5.399635      3.997667
  Mo     -4.010717     -4.271810      4.037499
  N      -2.752729     -5.031836      5.347939
  C      -1.678209     -5.826775      4.733828
  C      -2.333068     -6.895469      3.880768
  H      -1.030654     -6.299035      5.481003
  H      -1.028900     -5.189483      4.113603
  H      -2.922456     -7.547220      4.540242
  H      -1.601129     -7.510080      3.330383
  H      -6.370581     -7.333748      3.454060
  H      -5.079478     -7.332458      4.664462
  H      -4.880438     -6.615723      1.694558
  H      -4.170632     -8.067041      2.459856
  H      -2.733859     -4.091466      0.344698
  H      -4.262296     -4.712027      0.913394
  H      -1.502159     -5.546874      1.952570
  H      -2.567519     -6.566046      0.944650
  C      -0.503752     -1.174332     -3.405416
  C      -1.189167     -0.939282     -2.060364
  C      -2.082494     -2.127477     -1.673358
  N      -2.804918     -2.045099     -0.403859
  C      -3.830504     -1.011146     -0.359109
  C      -4.664118     -1.179555      0.904081
  C      -3.765490     -1.109562      2.135384
  C      -2.633069     -2.158578      2.119843
  C      -1.593552     -1.866060      3.248335
  C      -1.106040     -0.393851      3.359922
  C       0.369592     -0.486636      3.770156
  C       0.862386     -1.708545      2.988888
  C      -0.284479     -2.712277      3.175735
  C      -1.921621     -2.017899      0.753024
  C     -10.693440     -0.119823      5.381717
  C     -10.358764     -1.605582      5.503791
  C      -8.911894     -1.892287      5.111454
  N      -8.581887     -3.312986      5.075090
  C      -8.685090     -3.956288      6.391971
  C      -7.978582     -5.321703      6.377832
  C      -7.938181     -5.893504      4.965445
  C      -7.101125     -5.000175      4.006426
  C      -7.596178     -5.171507      2.533371
  C      -9.111363     -4.899056      2.298714
  C      -9.188597     -4.188260      0.940008
  C      -7.930678     -3.314683      0.937692
  C      -6.863709     -4.252054      1.520235
  C      -7.257231     -3.545788      4.506634
  C      -1.526119    -10.204566      9.270032
  C      -2.050786     -8.780749      9.092609
  C      -2.585280     -8.545915      7.671774
  N      -3.170841     -7.236089      7.392637
  C      -4.475941     -7.007823      8.045477
  C      -4.621865     -5.554216      8.480231
  C      -4.212632     -4.628036      7.337266
  C      -2.742781     -4.856162      6.844540
  C      -1.833635     -3.646662      7.198513
  C      -1.934153     -3.115548      8.658391
  C      -0.527899     -2.559035      9.006410
  C       0.265057     -2.595756      7.687641
  C      -0.319871     -3.811781      6.965886
  C      -2.241050     -6.130467      7.552378
  H       0.136754     -0.326210     -3.686680
  H      -1.243894     -1.314625     -4.209063
  H       0.129046     -2.075734     -3.377054
  H      -1.795104     -0.019665     -2.108069
  H      -0.426775     -0.773028     -1.280870
  H      -2.833192     -2.283810     -2.467563
  H      -1.462451     -3.043034     -1.642992
  H      -3.395221      0.014976     -0.371251
  H      -4.456131     -1.107809     -1.260552
  H      -5.426815     -0.386621      0.952850
  H      -5.196073     -2.142364      0.860792
  H      -3.302178     -0.110568      2.168469
  H      -4.343991     -1.206340      3.061622
  H      -2.110385     -2.109294      4.185326
  H      -1.169910      0.114849      2.385199
  H      -1.715058      0.191093      4.064003
  H       0.931685      0.433196      3.553779
  H       0.455729     -0.680215      4.853633
  H       0.976568     -1.446206      1.923376
  H       1.830143     -2.095703      3.338865
  H      -0.139571     -3.233862      4.132176
  H      -0.310855     -3.489013      2.398975
  H      -1.163884     -2.805648      0.618156
  H      -1.356177     -1.064835      0.813704
  H     -10.040991      0.490454      6.025954
  H     -10.565125      0.233926      4.346518
  H     -11.733119      0.080663      5.676694
  H     -10.543401     -1.939376      6.537313
  H     -11.022833     -2.202128      4.855925
  H      -8.230496     -1.340604      5.805258
  H      -8.731335     -1.484948      4.101443
  H      -9.750119     -4.079655      6.638847
  H      -8.238733     -3.307364      7.181219
  H      -6.948916     -5.223281      6.753585
  H      -8.491609     -6.014717      7.059871
  H      -7.563102     -6.924028      4.983839
  H      -8.962016     -5.946727      4.568745
  H      -7.393673     -6.222552      2.269335
  H      -9.705472     -5.823393      2.327452
  H      -9.492559     -4.234751      3.088413
  H      -9.131175     -4.921256      0.117173
  H     -10.120272     -3.618548      0.809707
  H      -8.083277     -2.446978      1.603424
  H      -7.656085     -2.922120     -0.052090
  H      -6.023355     -3.708300      1.980929
  H      -6.428336     -4.857434      0.709753
  H      -6.473225     -3.334455      5.259706
  H      -7.101191     -2.837026      3.677873
  H      -2.321946    -10.945621      9.094887
  H      -1.134687    -10.368311     10.284183
  H      -0.711821    -10.419521      8.559871
  H      -2.849863     -8.583224      9.826704
  H      -1.245962     -8.057784      9.306251
  H      -1.763454     -8.707225      6.950204
  H      -3.351413     -9.307822      7.443908
  H      -4.606215     -7.674425      8.916808
  H      -5.289059     -7.255480      7.334720
  H      -4.023580     -5.355671      9.383131
  H      -5.668761     -5.358612      8.756795
  H      -4.899306     -4.827632      6.501356
  H      -4.371833     -3.578282      7.617652
  H      -2.147408     -2.823756      6.532649
  H      -2.220689     -3.915011      9.357276
  H      -2.709434     -2.340516      8.738239
  H      -0.571217     -1.553810      9.447828
  H      -0.038913     -3.211732      9.745605
  H       1.351581     -2.659910      7.841352
  H       0.070438     -1.685778      7.094237
  H       0.051688     -4.731054      7.448012
  H      -0.050668     -3.859749      5.901440
  H      -2.046161     -5.850922      8.609166
  H      -1.264169     -6.455320      7.171935
  N      -4.382152     -2.611977      4.956748
  H      -3.859746     -2.270761      5.766284
  H      -5.096074     -1.921055      4.715752
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661802-QHZO/orca E -6291.760375686494
  N      -3.215865     -3.533689      2.315991
  C      -3.224243     -4.505102      1.211669
  C      -2.536152     -5.762923      1.694154
  N      -3.216723     -6.188169      2.939127
  C      -4.408723     -7.012721      2.651438
  C      -5.400236     -6.816278      3.775901
  N      -5.626336     -5.377047      3.990557
  Mo     -3.997446     -4.239135      4.018196
  N      -2.733758     -4.982138      5.331458
  C      -1.646574     -5.759217      4.718520
  C      -2.288176     -6.851263      3.883949
  H      -0.980887     -6.206488      5.463851
  H      -1.018987     -5.114918      4.083755
  H      -2.861725     -7.505342      4.554477
  H      -1.548389     -7.459611      3.336905
  H      -6.331234     -7.333251      3.508968
  H      -5.030786     -7.281319      4.707941
  H      -4.855004     -6.647997      1.715862
  H      -4.130092     -8.071942      2.515820
  H      -2.741827     -4.107172      0.314713
  H      -4.259212     -4.731513      0.904197
  H      -1.488415     -5.535952      1.933696
  H      -2.554425     -6.574987      0.947133
  C      -0.408648     -1.285125     -3.446706
  C      -1.105567     -1.020966     -2.113570
  C      -2.016115     -2.192898     -1.717961
  N      -2.751534     -2.083334     -0.458390
  C      -3.765248     -1.037652     -0.441653
  C      -4.614755     -1.173203      0.814978
  C      -3.729177     -1.096535      2.054735
  C      -2.611497     -2.161012      2.068816
  C      -1.581981     -1.867339      3.205345
  C      -1.110358     -0.391910      3.336799
  C       0.356502     -0.476834      3.776357
  C       0.875570     -1.680058      2.984379
  C      -0.263645     -2.698155      3.134571
  C      -1.881941     -2.052334      0.708312
  C     -10.721490     -0.180343      5.510476
  C     -10.368123     -1.663316      5.604605
  C      -8.922132     -1.926143      5.193385
  N      -8.575536     -3.341880      5.133556
  C      -8.660009     -4.003690      6.441032
  C      -7.936282     -5.358620      6.400547
  C      -7.900749     -5.910327      4.979478
  C      -7.086698     -4.993058      4.022420
  C      -7.610501     -5.135096      2.554804
  C      -9.136625     -4.893704      2.358722
  C      -9.260502     -4.143694      1.025471
  C      -8.026458     -3.238361      1.027399
  C      -6.924625     -4.167199      1.555331
  C      -7.251811     -3.552200      4.554157
  C      -1.557910    -10.227590      9.163220
  C      -2.081782     -8.800734      9.015021
  C      -2.608397     -8.534104      7.596906
  N      -3.191940     -7.218344      7.344470
  C      -4.499401     -7.005581      7.994440
  C      -4.665982     -5.549631      8.418640
  C      -4.236227     -4.620914      7.284247
  C      -2.753597     -4.833635      6.831615
  C      -1.864089     -3.622464      7.224257
  C      -2.029416     -3.086608      8.675998
  C      -0.644695     -2.513512      9.077584
  C       0.205818     -2.559656      7.795992
  C      -0.341421     -3.784909      7.061706
  C      -2.265175     -6.116720      7.536597
  H       0.243777     -0.449037     -3.734653
  H      -1.141272     -1.430470     -4.255579
  H       0.213578     -2.192278     -3.397021
  H      -1.700198     -0.095822     -2.182473
  H      -0.349986     -0.850801     -1.329026
  H      -2.759423     -2.353670     -2.517716
  H      -1.406908     -3.114202     -1.666171
  H      -3.318538     -0.017057     -0.467478
  H      -4.381930     -1.143202     -1.347828
  H      -5.364752     -0.367854      0.842075
  H      -5.160370     -2.127861      0.781800
  H      -3.252811     -0.103418      2.076088
  H      -4.318568     -1.169779      2.975217
  H      -2.100874     -2.125664      4.136994
  H      -1.158612      0.123826      2.365330
  H      -1.738178      0.181975      4.032717
  H       0.913929      0.451398      3.587649
  H       0.421780     -0.688947      4.857854
  H       1.005684     -1.399031      1.926016
  H       1.840592     -2.062998      3.345001
  H      -0.126739     -3.236377      4.082113
  H      -0.270983     -3.459390      2.343113
  H      -1.136512     -2.854258      0.594666
  H      -1.301755     -1.108022      0.760773
  H     -10.070916      0.426573      6.158799
  H     -10.606561      0.191980      4.480844
  H     -11.760350      0.002611      5.817606
  H     -10.538269     -2.016424      6.633678
  H     -11.031518     -2.256788      4.954037
  H      -8.240421     -1.375565      5.887342
  H      -8.757289     -1.503249      4.187583
  H      -9.720868     -4.143419      6.695108
  H      -8.214606     -3.360903      7.235236
  H      -6.906175     -5.250243      6.770007
  H      -8.433701     -6.068160      7.076785
  H      -7.509052     -6.934314      4.980625
  H      -8.927439     -5.975303      4.593273
  H      -7.389873     -6.171060      2.252928
  H      -9.706764     -5.832866      2.370699
  H      -9.516905     -4.264286      3.175894
  H      -9.200644     -4.848150      0.178819
  H     -10.208625     -3.595112      0.931912
  H      -8.186351     -2.399174      1.725974
  H      -7.784048     -2.805503      0.046442
  H      -6.086886     -3.617594      2.012974
  H      -6.495865     -4.736260      0.716290
  H      -6.468236     -3.352351      5.308832
  H      -7.104538     -2.825030      3.740991
  H      -2.352357    -10.964284      8.968120
  H      -1.171105    -10.413762     10.174758
  H      -0.740926    -10.426354      8.452296
  H      -2.884086     -8.619280      9.749019
  H      -1.278277     -8.083198      9.248623
  H      -1.783041     -8.679695      6.876552
  H      -3.373441     -9.289818      7.347649
  H      -4.620944     -7.667104      8.871104
  H      -5.304480     -7.273567      7.283779
  H      -4.091217     -5.344542      9.334478
  H      -5.720424     -5.361236      8.669820
  H      -4.897084     -4.828593      6.429548
  H      -4.412649     -3.571816      7.557460
  H      -2.148645     -2.801261      6.543288
  H      -2.334967     -3.885322      9.366432
  H      -2.815405     -2.320174      8.720593
  H      -0.715391     -1.503727      9.503747
  H      -0.183575     -3.152361      9.845622
  H       1.284290     -2.617254      7.998220
  H       0.034317     -1.657317      7.184165
  H       0.010095     -4.698287      7.568600
  H      -0.023476     -3.841579      6.012331
  H      -2.092277     -5.851414      8.600159
  H      -1.281600     -6.438844      7.174731
  N      -4.357804     -2.564006      4.915360
  H      -3.804905     -2.195902      5.693578
  H      -5.087953     -1.885892      4.686299
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661802-QHZO/orca E -6291.760314213436
  N      -3.230989     -3.522177      2.355890
  C      -3.262716     -4.494019      1.255178
  C      -2.540058     -5.741710      1.718341
  N      -3.178205     -6.177860      2.979912
  C      -4.358488     -7.026562      2.727297
  C      -5.334941     -6.827995      3.865570
  N      -5.589265     -5.389988      4.048681
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  N      -2.686772     -4.958066      5.366010
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  C      -2.213632     -6.810810      3.905879
  H      -0.887139     -6.117218      5.454114
  H      -1.003505     -5.031417      4.075033
  H      -2.754914     -7.481530      4.586615
  H      -1.464905     -7.397300      3.346768
  H      -6.257559     -7.373889      3.630429
  H      -4.934209     -7.259898      4.801425
  H      -4.827275     -6.684663      1.794311
  H      -4.065656     -8.083615      2.604170
  H      -2.821276     -4.088880      0.340449
  H      -4.304863     -4.738007      0.986566
  H      -1.490390     -5.496339      1.929103
  H      -2.564421     -6.552861      0.970221
  C      -0.591522     -1.140343     -3.458092
  C      -1.244247     -0.910738     -2.096651
  C      -2.144546     -2.091662     -1.703865
  N      -2.840087     -2.014817     -0.419812
  C      -3.848798     -0.967629     -0.342014
  C      -4.657250     -1.135568      0.937502
  C      -3.731764     -1.082003      2.148446
  C      -2.622000     -2.154349      2.104487
  C      -1.547524     -1.889442      3.205276
  C      -1.054160     -0.422506      3.343909
  C       0.421783     -0.533786      3.743133
  C       0.903757     -1.725806      2.912270
  C      -0.243242     -2.733262      3.073083
  C      -1.936250     -2.028777      0.721531
  C     -10.790345     -0.214790      5.229121
  C     -10.427240     -1.690101      5.384363
  C      -8.960493     -1.948333      5.050480
  N      -8.597245     -3.360913      5.051530
  C      -8.734759     -3.982035      6.372967
  C      -7.994423     -5.327711      6.408918
  C      -7.885316     -5.926553      5.010292
  C      -7.055104     -5.026387      4.047628
  C      -7.553605     -5.200747      2.574824
  C      -9.077356     -4.972157      2.352948
  C      -9.186191     -4.253904      1.001534
  C      -7.956806     -3.341818      0.999265
  C      -6.857334     -4.251113      1.564796
  C      -7.246341     -3.576651      4.540823
  C      -1.755635    -10.305436      9.087616
  C      -2.187456     -8.844172      8.988434
  C      -2.766965     -8.516847      7.603713
  N      -3.269895     -7.160001      7.401466
  C      -4.528916     -6.873281      8.112176
  C      -4.611464     -5.395937      8.488138
  C      -4.154421     -4.528772      7.316361
  C      -2.687318     -4.815368      6.864395
  C      -1.744041     -3.644765      7.250354
  C      -1.877676     -3.097045      8.700164
  C      -0.469916     -2.573613      9.088079
  C       0.372490     -2.669445      7.804332
  C      -0.231027     -3.874447      7.081217
  C      -2.265642     -6.124171      7.569364
  H       0.052691     -0.297703     -3.744268
  H      -1.350368     -1.263027     -4.245746
  H       0.029599     -2.049101     -3.452317
  H      -1.838464      0.016493     -2.121840
  H      -0.463401     -0.763566     -1.332983
  H      -2.912667     -2.230100     -2.483865
  H      -1.535618     -3.014160     -1.694889
  H      -3.400484      0.052234     -0.354747
  H      -4.494719     -1.047796     -1.229975
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  H      -5.195584     -2.094154      0.901932
  H      -3.252451     -0.090537      2.171047
  H      -4.293013     -1.174172      3.085182
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  H      -1.120083      0.106829      2.381020
  H      -1.655572      0.149315      4.064011
  H       0.985762      0.391156      3.559190
  H       0.512492     -0.770273      4.817759
  H       1.008482     -1.423897      1.857191
  H       1.872933     -2.127983      3.238456
  H      -0.083924     -3.295410      4.002898
  H      -0.285609     -3.474109      2.263886
  H      -1.214153     -2.844910      0.566863
  H      -1.333601     -1.099057      0.775629
  H     -10.178398      0.417459      5.890038
  H     -10.628608      0.128064      4.195995
  H     -11.844615     -0.035448      5.479572
  H     -10.642795     -2.014415      6.414050
  H     -11.052687     -2.309586      4.721205
  H      -8.318854     -1.368400      5.758185
  H      -8.752350     -1.555306      4.040926
  H      -9.804352     -4.126896      6.582451
  H      -8.333218     -3.309909      7.166098
  H      -6.986178     -5.193642      6.823228
  H      -8.514967     -6.022179      7.083308
  H      -7.468683     -6.938510      5.067028
  H      -8.893828     -6.034141      4.588420
  H      -7.326576     -6.241020      2.296764
  H      -9.642096     -5.913824      2.379947
  H      -9.471183     -4.324739      3.149400
  H      -9.110432     -4.977115      0.172701
  H     -10.135478     -3.712839      0.882715
  H      -8.130734     -2.487586      1.674943
  H      -7.705078     -2.933028      0.010674
  H      -6.029005     -3.687540      2.022296
  H      -6.414990     -4.837396      0.745131
  H      -6.501138     -3.361361      5.328467
  H      -7.062792     -2.866582      3.720841
  H      -2.607750    -10.982571      8.925142
  H      -1.329568    -10.534947     10.073813
  H      -0.993333    -10.545062      8.330606
  H      -2.935382     -8.621681      9.766498
  H      -1.325066     -8.187780      9.187964
  H      -1.991336     -8.705938      6.839767
  H      -3.594597     -9.213298      7.384300
  H      -4.631671     -7.496906      9.019370
  H      -5.376535     -7.133016      7.451184
  H      -4.009511     -5.191226      9.385554
  H      -5.649496     -5.144622      8.751316
  H      -4.824966     -4.742686      6.470544
  H      -4.286642     -3.463651      7.550034
  H      -1.997425     -2.813856      6.568403
  H      -2.205314     -3.880589      9.396766
  H      -2.634803     -2.302757      8.747065
  H      -0.499241     -1.556192      9.500049
  H      -0.030714     -3.219084      9.862997
  H       1.447754     -2.773512      8.003621
  H       0.239080     -1.766313      7.184413
  H       0.081594     -4.800516      7.590335
  H       0.079329     -3.947883      6.031154
  H      -2.053405     -5.870290      8.627688
  H      -1.315246     -6.514023      7.187937
  N      -4.344998     -2.544359      4.973428
  H      -3.760253     -2.148862      5.714639
  H      -5.098132     -1.884005      4.766775
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661802-QHZO/orca E -6291.761122936410
  N      -3.208398     -3.530343      2.332998
  C      -3.230297     -4.520157      1.247471
  C      -2.509339     -5.759512      1.734489
  N      -3.162490     -6.179573      2.994242
  C      -4.345621     -7.024779      2.742218
  C      -5.327516     -6.806016      3.871782
  N      -5.579889     -5.364077      4.033244
  Mo     -3.967809     -4.205331      4.056408
  N      -2.689003     -4.920949      5.367317
  C      -1.589289     -5.672574      4.746306
  C      -2.211223     -6.801179      3.941634
  H      -0.887761     -6.077040      5.483732
  H      -1.002530     -5.020400      4.082344
  H      -2.764806     -7.455796      4.628525
  H      -1.459851     -7.402367      3.401917
  H      -6.251154     -7.352392      3.639896
  H      -4.932582     -7.225723      4.816261
  H      -4.806375     -6.692699      1.801544
  H      -4.058418     -8.085095      2.635523
  H      -2.786882     -4.126180      0.328353
  H      -4.270255     -4.771821      0.977558
  H      -1.462606     -5.508379      1.953496
  H      -2.523993     -6.580293      0.996705
  C      -0.444023     -1.232167     -3.460873
  C      -1.140546     -0.986513     -2.123757
  C      -2.026606     -2.177853     -1.729685
  N      -2.760783     -2.086884     -0.468115
  C      -3.791745     -1.058405     -0.441978
  C      -4.631965     -1.214963      0.818469
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  C       0.338476     -0.419892      3.752628
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  C      -7.843442     -5.912328      5.053987
  C      -7.045795     -5.006564      4.069492
  C      -7.589590     -5.185833      2.613063
  C      -9.116773     -4.937726      2.440479
  C      -9.262248     -4.221621      1.091501
  C      -8.017892     -3.331122      1.039155
  C      -6.913371     -4.256946      1.569062
  C      -7.229444     -3.557393      4.567685
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  N      -3.307262     -7.151683      7.364087
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  C      -4.637605     -5.405325      8.484951
  C      -4.195435     -4.543000      7.304639
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  C      -1.798855     -3.626843      7.282213
  C      -1.936709     -3.127119      8.748835
  C      -0.541861     -2.572035      9.141511
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  C      -2.292759     -6.125729      7.541655
  H       0.189985     -0.381850     -3.748076
  H      -1.177473     -1.389250     -4.266674
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  H      -0.385283     -0.805068     -1.341605
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  H      -3.363193     -0.030139     -0.464333
  H      -4.410533     -1.170876     -1.345802
  H      -5.407549     -0.434596      0.846331
  H      -5.141389     -2.189493      0.794055
  H      -3.285917     -0.106188      2.064552
  H      -4.328360     -1.194122      2.975654
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  H      -1.180098      0.145338      2.332257
  H      -1.768135      0.205807      3.997937
  H       0.879020      0.519315      3.569429
  H       0.404803     -0.636381      4.833551
  H       1.006353     -1.321806      1.899152
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  H     -10.644831      0.123022      4.290781
  H     -11.834625     -0.048768      5.598391
  H     -10.597082     -2.016204      6.512299
  H     -11.039216     -2.317699      4.828185
  H      -8.292465     -1.352474      5.808418
  H      -8.758932     -1.546040      4.100089
  H      -9.737696     -4.121664      6.667420
  H      -8.258774     -3.295800      7.218807
  H      -6.908356     -5.172313      6.846317
  H      -8.426438     -6.009495      7.139940
  H      -7.412759     -6.919251      5.103768
  H      -8.860721     -6.032876      4.656906
  H      -7.387949     -6.232503      2.338571
  H      -9.691648     -5.872584      2.488610
  H      -9.475937     -4.283218      3.248160
  H      -9.229627     -4.948889      0.263082
  H     -10.205943     -3.664366      1.005925
  H      -8.151414     -2.470478      1.716206
  H      -7.799036     -2.932639      0.038493
  H      -6.057459     -3.706220      1.989740
  H      -6.514785     -4.858416      0.737730
  H      -6.466734     -3.341793      5.339166
  H      -7.068186     -2.846092      3.743935
  H      -2.623894    -11.031214      8.729687
  H      -1.299625    -10.632964      9.844587
  H      -1.028603    -10.584616      8.090052
  H      -2.900036     -8.698240      9.663328
  H      -1.308001     -8.256127      9.040634
  H      -2.062996     -8.688032      6.702901
  H      -3.651086     -9.200787      7.287360
  H      -4.607788     -7.503040      9.033196
  H      -5.408564     -7.163444      7.485450
  H      -4.030306     -5.189274      9.375975
  H      -5.675750     -5.161290      8.754790
  H      -4.856907     -4.783819      6.458976
  H      -4.351678     -3.478060      7.522722
  H      -2.078482     -2.781700      6.627889
  H      -2.232397     -3.941293      9.424480
  H      -2.718622     -2.359478      8.825968
  H      -0.598235     -1.564562      9.575125
  H      -0.080239     -3.220681      9.900809
  H       1.375197     -2.699117      8.043998
  H       0.138877     -1.699557      7.256299
  H       0.055456     -4.748243      7.576758
  H       0.024726     -3.847191      6.043708
  H      -2.067013     -5.894892      8.602339
  H      -1.350196     -6.513521      7.137490
  N      -4.328934     -2.503171      4.922540
  H      -3.729795     -2.086194      5.639512
  H      -5.091476     -1.853812      4.716043
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661802-QHZO/orca E -6291.761084613542
  N      -3.240365     -3.495475      2.336539
  C      -3.264173     -4.491597      1.256027
  C      -2.524842     -5.720777      1.739623
  N      -3.160884     -6.141027      3.008768
  C      -4.338700     -6.999222      2.773153
  C      -5.313362     -6.779229      3.907675
  N      -5.576612     -5.337428      4.059799
  Mo     -3.977276     -4.164243      4.070494
  N      -2.684436     -4.864122      5.372606
  C      -1.580157     -5.602073      4.741193
  C      -2.194556     -6.746199      3.952685
  H      -0.858847     -5.986577      5.470930
  H      -1.016587     -4.944891      4.062900
  H      -2.737584     -7.401478      4.647095
  H      -1.441099     -7.342468      3.410702
  H      -6.234981     -7.334241      3.685721
  H      -4.909185     -7.188685      4.852902
  H      -4.808955     -6.680611      1.832604
  H      -4.042470     -8.057789      2.675251
  H      -2.837266     -4.094516      0.329314
  H      -4.304446     -4.756178      1.000992
  H      -1.478217     -5.458712      1.945727
  H      -2.541028     -6.545294      1.006249
  C      -0.370420     -1.392883     -3.453394
  C      -1.082517     -1.100915     -2.133751
  C      -1.992350     -2.267660     -1.720798
  N      -2.740913     -2.131106     -0.472053
  C      -3.753684     -1.083777     -0.487141
  C      -4.612214     -1.189563      0.766451
  C      -3.736268     -1.069137      2.010411
  C      -2.623069     -2.138306      2.059253
  C      -1.588962     -1.815822      3.187216
  C      -1.161369     -0.327866      3.311264
  C       0.302408     -0.369379      3.766605
  C       0.864078     -1.555765      2.977563
  C      -0.246102     -2.607893      3.115662
  C      -1.882495     -2.083069      0.702570
  C     -10.787484     -0.205716      5.358603
  C     -10.399455     -1.675061      5.513570
  C      -8.940916     -1.916921      5.133193
  N      -8.559916     -3.324842      5.134265
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  C      -7.831025     -5.894025      5.085516
  C      -7.042148     -4.992157      4.091650
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  C      -9.273323     -4.335274      1.090529
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  C      -6.936573     -4.209448      1.608945
  C      -7.230354     -3.534867      4.568412
  C      -1.785272    -10.419585      8.673309
  C      -2.187093     -8.946426      8.709168
  C      -2.857692     -8.508990      7.398245
  N      -3.335296     -7.129878      7.327903
  C      -4.544783     -6.874075      8.128371
  C      -4.629543     -5.395110      8.500600
  C      -4.199033     -4.529936      7.318709
  C      -2.723144     -4.782859      6.870939
  C      -1.806274     -3.612780      7.318297
  C      -1.942546     -3.157319      8.799320
  C      -0.554511     -2.589516      9.199548
  C       0.282925     -2.599046      7.908176
  C      -0.288227     -3.783320      7.125064
  C      -2.300579     -6.123990      7.511016
  H       0.280161     -0.559875     -3.754172
  H      -1.094575     -1.561413     -4.265402
  H       0.255849     -2.295261     -3.375456
  H      -1.681048     -0.180799     -2.230884
  H      -0.336195     -0.909115     -1.345344
  H      -2.726697     -2.449346     -2.524514
  H      -1.379638     -3.184283     -1.640212
  H      -3.305601     -0.064606     -0.531460
  H      -4.362392     -1.210105     -1.395963
  H      -5.372532     -0.393795      0.764345
  H      -5.143569     -2.153083      0.761727
  H      -3.265567     -0.073635      2.009398
  H      -4.333567     -1.130456      2.926735
  H      -2.089958     -2.085993      4.124272
  H      -1.211120      0.176290      2.333295
  H      -1.813532      0.234314      3.994044
  H       0.834270      0.575049      3.584819
  H       0.363171     -0.581912      4.848361
  H       0.996651     -1.268450      1.921325
  H       1.836082     -1.911392      3.347254
  H      -0.097718     -3.145427      4.062830
  H      -0.228994     -3.364442      2.319997
  H      -1.159554     -2.909173      0.620700
  H      -1.280772     -1.151401      0.733685
  H     -10.163260      0.440095      5.995066
  H     -10.663328      0.130606      4.317721
  H     -11.835898     -0.038700      5.641414
  H     -10.575623     -1.993417      6.552970
  H     -11.038371     -2.308665      4.876579
  H      -8.284193     -1.322127      5.814377
  H      -8.771986     -1.531544      4.113380
  H      -9.711434     -4.093528      6.706048
  H      -8.228983     -3.263266      7.240170
  H      -6.879246     -5.141742      6.864026
  H      -8.395167     -5.977034      7.176791
  H      -7.395321     -6.898851      5.139617
  H      -8.850972     -6.020624      4.696933
  H      -7.276070     -6.224013      2.347599
  H      -9.603917     -6.035813      2.456019
  H      -9.519938     -4.448102      3.243643
  H      -9.174894     -5.045396      0.252265
  H     -10.252953     -3.845399      0.996016
  H      -8.300219     -2.517528      1.757140
  H      -7.886872     -2.929475      0.080488
  H      -6.131043     -3.605124      2.054110
  H      -6.479628     -4.768954      0.778256
  H      -6.453078     -3.300356      5.320301
  H      -7.092187     -2.837889      3.728140
  H      -2.664004    -11.066940      8.529651
  H      -1.292506    -10.726900      9.606100
  H      -1.087339    -10.619388      7.845209
  H      -2.870087     -8.766130      9.555133
  H      -1.296250     -8.322281      8.888554
  H      -2.145145     -8.664784      6.567312
  H      -3.719844     -9.167959      7.195579
  H      -4.570488     -7.492521      9.046308
  H      -5.428874     -7.157500      7.527281
  H      -4.010548     -5.182482      9.384185
  H      -5.663534     -5.149837      8.784885
  H      -4.865535     -4.774693      6.478126
  H      -4.358892     -3.465937      7.536999
  H      -2.096796     -2.752007      6.689203
  H      -2.216544     -3.996339      9.453339
  H      -2.738637     -2.407718      8.904829
  H      -0.624299     -1.589991      9.649450
  H      -0.083065     -3.243657      9.947985
  H       1.362202     -2.680076      8.097299
  H       0.118312     -1.671057      7.334338
  H       0.055951     -4.727901      7.578748
  H       0.016604     -3.785240      6.069914
  H      -2.053791     -5.923179      8.573282
  H      -1.372313     -6.515925      7.078578
  N      -4.344192     -2.468608      4.932878
  H      -3.736722     -2.041626      5.636513
  H      -5.146140     -1.854787      4.774056
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661802-QHZO/orca E -6291.761679736329
  N      -3.214901     -3.503489      2.345342
  C      -3.241593     -4.501586      1.267248
  C      -2.494386     -5.726898      1.749533
  N      -3.125920     -6.147884      3.020572
  C      -4.298751     -7.013583      2.791199
  C      -5.277087     -6.787066      3.921736
  N      -5.548967     -5.345097      4.059938
  Mo     -3.954218     -4.166474      4.079111
  N      -2.664022     -4.863099      5.383368
  C      -1.551805     -5.585790      4.748729
  C      -2.154147     -6.740712      3.966050
  H      -0.818078     -5.953866      5.473951
  H      -1.005810     -4.921447      4.063359
  H      -2.692268     -7.398636      4.661426
  H      -1.394573     -7.331377      3.426441
  H      -6.195143     -7.349205      3.703915
  H      -4.872169     -7.184001      4.871975
  H      -4.768284     -6.707620      1.846228
  H      -3.997504     -8.071826      2.705247
  H      -2.825116     -4.103092      0.336352
  H      -4.282779     -4.771462      1.022494
  H      -1.448378     -5.460026      1.952601
  H      -2.509062     -6.552258      1.017014
  C      -0.432159     -1.292290     -3.461220
  C      -1.135063     -1.029146     -2.130723
  C      -2.026378     -2.213236     -1.726740
  N      -2.763925     -2.104849     -0.468697
  C      -3.790602     -1.071295     -0.458208
  C      -4.633155     -1.207337      0.802823
  C      -3.745154     -1.084671      2.037679
  C      -2.616787     -2.138754      2.064416
  C      -1.570836     -1.805573      3.179345
  C      -1.151586     -0.314341      3.290044
  C       0.315837     -0.343201      3.733728
  C       0.878947     -1.530239      2.946896
  C      -0.222967     -2.588759      3.099802
  C      -1.894045     -2.066202      0.698014
  C     -10.801564     -0.229289      5.253522
  C     -10.404601     -1.692759      5.437863
  C      -8.940086     -1.930203      5.077896
  N      -8.548445     -3.334734      5.108712
  C      -8.646990     -3.927659      6.446132
  C      -7.876972     -5.256382      6.499942
  C      -7.791952     -5.898369      5.117786
  C      -7.016944     -5.007679      4.102278
  C      -7.557500     -5.235951      2.650775
  C      -9.095514     -5.069295      2.473009
  C      -9.274807     -4.367267      1.119820
  C      -8.073652     -3.418707      1.060788
  C      -6.927040     -4.287150      1.596573
  C      -7.211662     -3.546338      4.562380
  C      -1.919570    -10.451744      8.659607
  C      -2.277147     -8.967786      8.710629
  C      -2.960353     -8.503833      7.415618
  N      -3.392079     -7.109436      7.358216
  C      -4.577447     -6.817928      8.179838
  C      -4.629994     -5.328405      8.517329
  C      -4.180492     -4.498349      7.317312
  C      -2.708508     -4.785669      6.881494
  C      -1.772567     -3.633255      7.334348
  C      -1.880476     -3.202462      8.824602
  C      -0.485509     -2.639758      9.207578
  C       0.334069     -2.645155      7.904845
  C      -0.259413     -3.814625      7.116111
  C      -2.323284     -6.137306      7.527636
  H       0.204903     -0.446728     -3.755536
  H      -1.161944     -1.457877     -4.268645
  H       0.206037     -2.187635     -3.402790
  H      -1.745832     -0.115349     -2.208199
  H      -0.383704     -0.839867     -1.346638
  H      -2.766322     -2.391909     -2.525915
  H      -1.401756     -3.123220     -1.665939
  H      -3.357081     -0.045576     -0.492545
  H      -4.407057     -1.193499     -1.362285
  H      -5.408446     -0.426462      0.818381
  H      -5.145195     -2.181146      0.793541
  H      -3.290044     -0.082230      2.040066
  H      -4.331166     -1.164459      2.960363
  H      -2.058652     -2.073237      4.124219
  H      -1.211589      0.182523      2.308953
  H      -1.802204      0.248560      3.973591
  H       0.839773      0.603572      3.541929
  H       0.386788     -0.548821      4.816057
  H       1.001347     -1.248028      1.888171
  H       1.856064     -1.877424      3.310856
  H      -0.062721     -3.119748      4.048541
  H      -0.207270     -3.349225      2.308286
  H      -1.170909     -2.889956      0.599415
  H      -1.293669     -1.133739      0.731794
  H     -10.189657      0.431744      5.886126
  H     -10.667652      0.090301      4.208683
  H     -11.854348     -0.065514      5.521271
  H     -10.590042     -1.994736      6.480411
  H     -11.031569     -2.341751      4.804663
  H      -8.295435     -1.317757      5.754902
  H      -8.763083     -1.562618      4.052984
  H      -9.709280     -4.091206      6.679253
  H      -8.246912     -3.228876      7.216928
  H      -6.860371     -5.089876      6.883113
  H      -8.364147     -5.941845      7.207958
  H      -7.338237     -6.893274      5.197707
  H      -8.808269     -6.054129      4.730764
  H      -7.299709     -6.274442      2.389740
  H      -9.619740     -6.033516      2.523245
  H      -9.490035     -4.432708      3.277755
  H      -9.208244     -5.095842      0.294490
  H     -10.243779     -3.855590      1.032151
  H      -8.247067     -2.560169      1.731450
  H      -7.874260     -3.017397      0.057144
  H      -6.098246     -3.694411      2.013129
  H      -6.500459     -4.877197      0.771063
  H      -6.444995     -3.306402      5.322939
  H      -7.063373     -2.856389      3.718492
  H      -2.819609    -11.072389      8.531489
  H      -1.416892    -10.778005      9.580500
  H      -1.245050    -10.667693      7.816393
  H      -2.937211     -8.772542      9.571162
  H      -1.364954     -8.370965      8.874910
  H      -2.271286     -8.682710      6.569621
  H      -3.849120     -9.131787      7.230493
  H      -4.591624     -7.412088      9.114371
  H      -5.477591     -7.103986      7.604908
  H      -4.006117     -5.109561      9.395642
  H      -5.658036     -5.054343      8.796668
  H      -4.847596     -4.750558      6.479233
  H      -4.321603     -3.426773      7.510115
  H      -2.066123     -2.759229      6.724679
  H      -2.138214     -4.053412      9.469290
  H      -2.676181     -2.457248      8.959175
  H      -0.546545     -1.641962      9.662397
  H      -0.005594     -3.297841      9.946958
  H       1.414839     -2.739002      8.078412
  H       0.171438     -1.709868      7.342688
  H       0.082303     -4.768588      7.551973
  H       0.030207     -3.804450      6.056962
  H      -2.063232     -5.941341      8.587528
  H      -1.412097     -6.561915      7.091100
  N      -4.322732     -2.468738      4.938506
  H      -3.699009     -2.026898      5.618576
  H      -5.101134     -1.834827      4.745428
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661802-QHZO/orca E -6291.761715077857
  N      -3.204806     -3.513576      2.359629
  C      -3.244010     -4.515510      1.285825
  C      -2.490486     -5.738807      1.764295
  N      -3.112222     -6.156463      3.040722
  C      -4.284504     -7.024702      2.823810
  C      -5.261651     -6.787317      3.953945
  N      -5.537026     -5.344585      4.077807
  Mo     -3.940497     -4.167340      4.097701
  N      -2.644534     -4.859556      5.398310
  C      -1.533829     -5.578961      4.758865
  C      -2.134074     -6.740665      3.983950
  H      -0.790171     -5.934603      5.480322
  H      -1.000367     -4.913345      4.064959
  H      -2.668060     -7.398078      4.682592
  H      -1.374031     -7.330446      3.443943
  H      -6.178509     -7.354283      3.745358
  H      -4.852629     -7.170644      4.907880
  H      -4.756413     -6.731111      1.876076
  H      -3.983305     -8.083949      2.749801
  H      -2.842932     -4.118912      0.347652
  H      -4.288500     -4.788082      1.059044
  H      -1.443044     -5.470591      1.958075
  H      -2.510318     -6.565831      1.033723
  C      -0.473608     -1.246694     -3.463183
  C      -1.174431     -0.999556     -2.128692
  C      -2.047726     -2.197766     -1.726446
  N      -2.780353     -2.106218     -0.464057
  C      -3.822161     -1.087980     -0.442999
  C      -4.653877     -1.239940      0.823320
  C      -3.759425     -1.103379      2.051244
  C      -2.620030     -2.145499      2.070209
  C      -1.568893     -1.799676      3.176519
  C      -1.159084     -0.304957      3.275831
  C       0.309978     -0.320328      3.713210
  C       0.878047     -1.507298      2.930307
  C      -0.215509     -2.572721      3.092485
  C      -1.905590     -2.065394      0.699047
  C     -10.809087     -0.220526      5.127782
  C     -10.420145     -1.683772      5.329317
  C      -8.944723     -1.923990      5.018271
  N      -8.555213     -3.328367      5.070555
  C      -8.696664     -3.912693      6.407425
  C      -7.918580     -5.234197      6.498147
  C      -7.792469     -5.892941      5.126829
  C      -7.006622     -5.008469      4.112050
  C      -7.552258     -5.237021      2.661369
  C      -9.088486     -5.047533      2.493036
  C      -9.267814     -4.343132      1.141620
  C      -8.050441     -3.417510      1.068897
  C      -6.914173     -4.304574      1.596777
  C      -7.203464     -3.546705      4.567147
  C      -1.958349    -10.497620      8.601693
  C      -2.286779     -9.008592      8.686011
  C      -2.997661     -8.511950      7.418373
  N      -3.397692     -7.107788      7.389564
  C      -4.546434     -6.798274      8.252741
  C      -4.585543     -5.300325      8.558748
  C      -4.148759     -4.497869      7.335945
  C      -2.683363     -4.795224      6.895303
  C      -1.742837     -3.648844      7.354986
  C      -1.837743     -3.236930      8.850674
  C      -0.449826     -2.648594      9.220261
  C       0.363895     -2.654739      7.913984
  C      -0.230793     -3.824395      7.126496
  C      -2.303656     -6.158478      7.525887
  H       0.150259     -0.390959     -3.756011
  H      -1.204433     -1.418714     -4.268133
  H       0.177155     -2.133192     -3.411491
  H      -1.798003     -0.094039     -2.199257
  H      -0.422494     -0.803813     -1.346974
  H      -2.788964     -2.382462     -2.522924
  H      -1.410579     -3.099438     -1.673330
  H      -3.404369     -0.055886     -0.477506
  H      -4.442692     -1.217331     -1.343209
  H      -5.442577     -0.472935      0.845354
  H      -5.147285     -2.223122      0.817477
  H      -3.317451     -0.095405      2.047582
  H      -4.337895     -1.190163      2.978460
  H      -2.046679     -2.067004      4.127139
  H      -1.225827      0.185351      2.291976
  H      -1.810613      0.258171      3.958234
  H       0.825926      0.628994      3.513122
  H       0.387182     -0.518856      4.796135
  H       0.994731     -1.229701      1.869865
  H       1.858726     -1.845821      3.292608
  H      -0.046812     -3.099187      4.042073
  H      -0.197825     -3.335122      2.303012
  H      -1.180007     -2.886401      0.595893
  H      -1.309129     -1.130568      0.730843
  H     -10.217783      0.441472      5.778479
  H     -10.640225      0.095939      4.087190
  H     -11.869908     -0.055039      5.360059
  H     -10.640023     -1.982442      6.365938
  H     -11.026527     -2.333645      4.677478
  H      -8.322037     -1.307280      5.711593
  H      -8.734960     -1.563283      3.997169
  H      -9.765249     -4.083226      6.604050
  H      -8.330429     -3.205589      7.187335
  H      -6.915011     -5.055353      6.906725
  H      -8.419944     -5.914463      7.201275
  H      -7.328426     -6.880534      5.231683
  H      -8.797954     -6.069212      4.720858
  H      -7.313313     -6.280597      2.405566
  H      -9.626879     -6.003701      2.546270
  H      -9.467612     -4.405316      3.300880
  H      -9.223685     -5.073287      0.316438
  H     -10.227652     -3.813205      1.063416
  H      -8.201680     -2.553841      1.737950
  H      -7.855696     -3.023772      0.061496
  H      -6.070376     -3.726469      2.003644
  H      -6.507310     -4.906009      0.769669
  H      -6.458892     -3.316006      5.351803
  H      -7.024023     -2.856678      3.729870
  H      -2.872954    -11.099922      8.491504
  H      -1.434723    -10.846942      9.502136
  H      -1.313243    -10.712593      7.735688
  H      -2.918115     -8.816010      9.568254
  H      -1.359285     -8.431341      8.833128
  H      -2.338440     -8.697815      6.550435
  H      -3.906963     -9.115551      7.252885
  H      -4.523159     -7.369348      9.201898
  H      -5.466549     -7.099021      7.719608
  H      -3.946616     -5.067230      9.422193
  H      -5.607052     -5.013525      8.848736
  H      -4.821820     -4.768856      6.508566
  H      -4.286241     -3.421802      7.505697
  H      -2.044465     -2.767841      6.758337
  H      -2.062460     -4.102090      9.488123
  H      -2.649029     -2.513401      9.008013
  H      -0.524178     -1.646794      9.663947
  H       0.043032     -3.290390      9.965188
  H       1.445425     -2.747161      8.083032
  H       0.198136     -1.720223      7.351999
  H       0.116505     -4.778901      7.557087
  H       0.053461     -3.808757      6.066486
  H      -2.004575     -5.976920      8.577482
  H      -1.417374     -6.599497      7.054970
  N      -4.304995     -2.462302      4.955100
  H      -3.693924     -2.035029      5.656028
  H      -5.122558     -1.863460      4.819575
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661802-QHZO/orca E -6291.761929831125
  N      -3.215382     -3.500801      2.365076
  C      -3.256015     -4.508585      1.296444
  C      -2.491313     -5.724889      1.775550
  N      -3.102575     -6.138689      3.058735
  C      -4.269464     -7.017220      2.854513
  C      -5.245028     -6.775938      3.984922
  N      -5.529188     -5.333867      4.098053
  Mo     -3.940238     -4.147056      4.108697
  N      -2.636795     -4.824067      5.408455
  C      -1.522872     -5.536377      4.766884
  C      -2.114961     -6.708554      4.001536
  H      -0.769934     -5.876113      5.486786
  H      -1.002176     -4.868563      4.065422
  H      -2.641777     -7.366612      4.704715
  H      -1.352015     -7.294583      3.461721
  H      -6.159141     -7.350114      3.783377
  H      -4.831179     -7.147630      4.941083
  H      -4.745962     -6.738351      1.904591
  H      -3.960937     -8.075057      2.791642
  H      -2.865953     -4.112326      0.353293
  H      -4.300528     -4.789550      1.080766
  H      -1.443751     -5.450815      1.959985
  H      -2.512653     -6.556207      1.050022
  C      -0.479616     -1.281934     -3.467592
  C      -1.180694     -1.023478     -2.135499
  C      -2.059290     -2.215411     -1.726237
  N      -2.791141     -2.113255     -0.464193
  C      -3.828981     -1.090416     -0.449281
  C      -4.661305     -1.229845      0.818187
  C      -3.765996     -1.091035      2.045610
  C      -2.628995     -2.136041      2.068959
  C      -1.576113     -1.787256      3.172859
  C      -1.160753     -0.293412      3.261173
  C       0.308526     -0.309966      3.697430
  C       0.872341     -1.505628      2.924719
  C      -0.225263     -2.565755      3.093665
  C      -1.914860     -2.067691      0.697467
  C     -10.803721     -0.207142      5.100589
  C     -10.411952     -1.667616      5.315598
  C      -8.936128     -1.907985      5.006346
  N      -8.544434     -3.311024      5.073679
  C      -8.684771     -3.881885      6.416601
  C      -7.900262     -5.197693      6.524207
  C      -7.777408     -5.877663      5.163039
  C      -6.998809     -5.005383      4.131918
  C      -7.538563     -5.260910      2.682989
  C      -9.075874     -5.091920      2.502048
  C      -9.253797     -4.400038      1.143526
  C      -8.044173     -3.464270      1.068376
  C      -6.903638     -4.335856      1.610799
  C      -7.196528     -3.536311      4.563974
  C      -1.994315    -10.534336      8.484212
  C      -2.310393     -9.045751      8.611645
  C      -3.027047     -8.509700      7.363664
  N      -3.410704     -7.101223      7.371409
  C      -4.540216     -6.798962      8.260032
  C      -4.580692     -5.301069      8.568591
  C      -4.148473     -4.495144      7.346898
  C      -2.683140     -4.786294      6.905120
  C      -1.744697     -3.647545      7.389857
  C      -1.841126     -3.266157      8.892791
  C      -0.466054     -2.649821      9.265599
  C       0.354639     -2.647092      7.963279
  C      -0.231635     -3.813013      7.163795
  C      -2.305326     -6.164632      7.505995
  H       0.147728     -0.430561     -3.765392
  H      -1.210285     -1.456504     -4.272031
  H       0.167760     -2.170435     -3.409525
  H      -1.800507     -0.115936     -2.212363
  H      -0.428821     -0.825759     -1.354322
  H      -2.801338     -2.401475     -2.521537
  H      -1.426352     -3.119656     -1.667829
  H      -3.406633     -0.060533     -0.490833
  H      -4.449739     -1.223488     -1.348709
  H      -5.445510     -0.458197      0.835966
  H      -5.162351     -2.209282      0.818578
  H      -3.322095     -0.084122      2.038153
  H      -4.343586     -1.173982      2.973832
  H      -2.053577     -2.046555      4.126184
  H      -1.226243      0.190359      2.274019
  H      -1.809901      0.276988      3.939688
  H       0.827280      0.635692      3.487928
  H       0.386025     -0.498380      4.781800
  H       0.991486     -1.237073      1.862330
  H       1.851254     -1.844949      3.290825
  H      -0.059018     -3.087359      4.046438
  H      -0.209926     -3.332591      2.308535
  H      -1.193851     -2.893459      0.600188
  H      -1.314337     -1.135443      0.722216
  H     -10.213682      0.461998      5.744978
  H     -10.635761      0.100120      4.057153
  H     -11.864717     -0.041568      5.331636
  H     -10.630878     -1.957067      6.354972
  H     -11.017105     -2.324551      4.669795
  H      -8.314448     -1.282649      5.692723
  H      -8.727952     -1.557898      3.981349
  H      -9.752860     -4.056725      6.612834
  H      -8.325379     -3.164185      7.189827
  H      -6.895383     -5.007934      6.925163
  H      -8.395325     -5.868814      7.240411
  H      -7.308062     -6.861072      5.282291
  H      -8.783703     -6.065385      4.764225
  H      -7.284855     -6.304874      2.443005
  H      -9.602851     -6.054356      2.557742
  H      -9.468299     -4.449006      3.302529
  H      -9.199465     -5.136435      0.324615
  H     -10.217627     -3.878986      1.055851
  H      -8.206455     -2.595300      1.727683
  H      -7.846544     -3.078373      0.058473
  H      -6.067139     -3.746975      2.017028
  H      -6.486851     -4.942797      0.792764
  H      -6.445325     -3.293374      5.338909
  H      -7.024466     -2.860097      3.714117
  H      -2.914372    -11.126580      8.365836
  H      -1.466076    -10.911758      9.370435
  H      -1.358093    -10.731114      7.607454
  H      -2.933441     -8.873410      9.503862
  H      -1.377373     -8.479861      8.767381
  H      -2.377563     -8.683222      6.485935
  H      -3.945254     -9.097878      7.191716
  H      -4.492903     -7.368728      9.209429
  H      -5.469279     -7.105792      7.746808
  H      -3.938861     -5.069005      9.429975
  H      -5.601150     -5.015725      8.863418
  H      -4.821785     -4.766972      6.519914
  H      -4.288100     -3.419781      7.518815
  H      -2.049466     -2.756037      6.810207
  H      -2.034575     -4.150497      9.513663
  H      -2.671440     -2.569685      9.071465
  H      -0.561363     -1.646991      9.702731
  H       0.034126     -3.277443     10.017428
  H       1.435445     -2.737282      8.137514
  H       0.189677     -1.709895      7.406157
  H       0.119013     -4.769949      7.586538
  H       0.056698     -3.785600      6.105279
  H      -1.987348     -6.008152      8.556066
  H      -1.432048     -6.604301      7.009454
  N      -4.314799     -2.443627      4.961891
  H      -3.681489     -1.990309      5.625630
  H      -5.090958     -1.809560      4.759517
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661802-QHZO/orca E -6291.761922697420
  N      -3.194787     -3.489890      2.358713
  C      -3.221555     -4.496730      1.286905
  C      -2.459629     -5.711676      1.771308
  N      -3.080440     -6.126530      3.050829
  C      -4.244471     -7.008628      2.838140
  C      -5.226769     -6.772152      3.963016
  N      -5.516167     -5.330657      4.076063
  Mo     -3.930496     -4.140086      4.095047
  N      -2.636049     -4.813577      5.404576
  C      -1.514447     -5.520950      4.769179
  C      -2.097274     -6.695018      4.001292
  H      -0.764048     -5.855647      5.493958
  H      -0.992442     -4.850288      4.071320
  H      -2.627745     -7.353762      4.701220
  H      -1.329809     -7.279469      3.466431
  H      -6.138660     -7.348811      3.755633
  H      -4.816464     -7.142809      4.921094
  H      -4.716327     -6.731463      1.885198
  H      -3.932105     -8.065325      2.776658
  H      -2.820904     -4.096942      0.349361
  H      -4.262467     -4.780018      1.058300
  H      -1.413301     -5.437728      1.963244
  H      -2.475618     -6.543266      1.046164
  C      -0.451900     -1.290941     -3.465806
  C      -1.159598     -1.027414     -2.138076
  C      -2.035468     -2.220075     -1.725418
  N      -2.773145     -2.112788     -0.466997
  C      -3.815040     -1.093453     -0.463327
  C      -4.654264     -1.229641      0.799848
  C      -3.766435     -1.084138      2.032629
  C      -2.620714     -2.119701      2.064974
  C      -1.576251     -1.759358      3.173356
  C      -1.176822     -0.260893      3.261116
  C       0.296228     -0.259652      3.686857
  C       0.868547     -1.454084      2.917965
  C      -0.217058     -2.524697      3.098595
  C      -1.900951     -2.052326      0.697079
  C     -10.827290     -0.257063      5.182298
  C     -10.415602     -1.714622      5.379959
  C      -8.941928     -1.935708      5.047132
  N      -8.534554     -3.335022      5.095706
  C      -8.646990     -3.918570      6.436379
  C      -7.840440     -5.221784      6.522412
  C      -7.740149     -5.896211      5.156950
  C      -6.986239     -5.011898      4.120387
  C      -7.528472     -5.277500      2.673968
  C      -9.069740     -5.140072      2.496310
  C      -9.264271     -4.447079      1.140012
  C      -8.073793     -3.486643      1.065365
  C      -6.915406     -4.336986      1.602613
  C      -7.195685     -3.544436      4.556018
  C      -2.141225    -10.528506      8.516634
  C      -2.431122     -9.033657      8.635719
  C      -3.114066     -8.487124      7.373592
  N      -3.468983     -7.071182      7.368374
  C      -4.595568     -6.742773      8.250220
  C      -4.606965     -5.243830      8.557411
  C      -4.149254     -4.445138      7.339765
  C      -2.689001     -4.771804      6.902049
  C      -1.720729     -3.656355      7.384251
  C      -1.774336     -3.296269      8.893765
  C      -0.390666     -2.677804      9.232437
  C       0.404550     -2.687801      7.913043
  C      -0.216453     -3.841155      7.120869
  C      -2.346120     -6.156965      7.508131
  H       0.173612     -0.438894     -3.766155
  H      -1.178509     -1.473112     -4.272554
  H       0.198841     -2.176741     -3.399996
  H      -1.782566     -0.122456     -2.222622
  H      -0.411747     -0.822180     -1.354683
  H      -2.773376     -2.413854     -2.522897
  H      -1.399444     -3.121792     -1.658738
  H      -3.395672     -0.062333     -0.507162
  H      -4.429751     -1.233011     -1.366027
  H      -5.440062     -0.459182      0.810270
  H      -5.156206     -2.208975      0.800495
  H      -3.329514     -0.073979      2.027476
  H      -4.347837     -1.169862      2.958124
  H      -2.054975     -2.021876      4.124923
  H      -1.255423      0.224030      2.275243
  H      -1.827863      0.301148      3.945009
  H       0.803070      0.690372      3.467390
  H       0.383792     -0.439723      4.772025
  H       0.979457     -1.190669      1.853184
  H       1.853129     -1.780898      3.280702
  H      -0.043509     -3.036743      4.055615
  H      -0.194664     -3.298207      2.319777
  H      -1.171781     -2.872133      0.607844
  H      -1.309313     -1.114353      0.719097
  H     -10.235386      0.414286      5.823089
  H     -10.678802      0.060462      4.138723
  H     -11.886647     -0.105385      5.430615
  H     -10.615816     -2.014598      6.420376
  H     -11.022716     -2.373807      4.737906
  H      -8.317191     -1.310182      5.730826
  H      -8.752536     -1.572913      4.022849
  H      -9.709464     -4.112927      6.646014
  H      -8.289367     -3.200868      7.210402
  H      -6.828225     -5.016004      6.898383
  H      -8.307208     -5.901521      7.249507
  H      -7.260602     -6.877025      5.262140
  H      -8.752395     -6.087956      4.774504
  H      -7.251597     -6.315759      2.432628
  H      -9.576639     -6.113647      2.548430
  H      -9.473862     -4.508392      3.299932
  H      -9.197073     -5.179627      0.318329
  H     -10.238786     -3.945301      1.055717
  H      -8.252251     -2.622867      1.727700
  H      -7.884387     -3.092585      0.056818
  H      -6.090879     -3.732421      2.010133
  H      -6.486438     -4.932210      0.782007
  H      -6.429535     -3.291559      5.313254
  H      -7.051308     -2.866486      3.701860
  H      -3.070192    -11.103512      8.381776
  H      -1.637391    -10.914444      9.413562
  H      -1.492124    -10.739838      7.652487
  H      -3.067713     -8.848438      9.515917
  H      -1.490582     -8.485063      8.808576
  H      -2.451702     -8.677511      6.509031
  H      -4.040674     -9.057605      7.185870
  H      -4.562648     -7.310152      9.201688
  H      -5.529367     -7.032961      7.735664
  H      -3.966006     -5.025728      9.423167
  H      -5.622851     -4.936861      8.846316
  H      -4.827951     -4.696816      6.510686
  H      -4.261502     -3.367103      7.514675
  H      -2.025240     -2.751687      6.825420
  H      -1.940318     -4.192538      9.506324
  H      -2.603958     -2.609558      9.110248
  H      -0.476354     -1.670137      9.660706
  H       0.123079     -3.297614      9.981587
  H       1.487007     -2.796859      8.065607
  H       0.245636     -1.746341      7.361162
  H       0.130505     -4.805781      7.529567
  H       0.047410     -3.811693      6.055404
  H      -2.034495     -6.004706      8.561556
  H      -1.478219     -6.614804      7.018888
  N      -4.315034     -2.447249      4.953154
  H      -3.692501     -1.999889      5.630407
  H      -5.113720     -1.833539      4.778693
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661802-QHZO/orca E -6291.762122884985
  N      -3.198204     -3.496716      2.362561
  C      -3.234122     -4.501871      1.289591
  C      -2.478631     -5.722277      1.770556
  N      -3.096628     -6.134366      3.051942
  C      -4.266436     -7.009280      2.843696
  C      -5.240772     -6.769810      3.975138
  N      -5.523627     -5.327297      4.089381
  Mo     -3.930782     -4.145937      4.101263
  N      -2.634419     -4.827902      5.405921
  C      -1.520024     -5.544115      4.767345
  C      -2.113688     -6.710873      3.997017
  H      -0.773685     -5.888927      5.490987
  H      -0.990878     -4.876631      4.071753
  H      -2.644851     -7.368568      4.697575
  H      -1.351998     -7.298877      3.457745
  H      -6.155700     -7.343369      3.774075
  H      -4.824383     -7.141018      4.930744
  H      -4.742254     -6.726809      1.894295
  H      -3.960550     -8.067652      2.777297
  H      -2.832472     -4.103975      0.351969
  H      -4.277389     -4.777929      1.062231
  H      -1.429774     -5.455469      1.958799
  H      -2.502275     -6.553060      1.044621
  C      -0.485508     -1.275650     -3.475147
  C      -1.181789     -1.018003     -2.140331
  C      -2.057647     -2.210707     -1.727843
  N      -2.787296     -2.107947     -0.464390
  C      -3.827276     -1.087064     -0.450176
  C      -4.658980     -1.226932      0.817380
  C      -3.763004     -1.088242      2.044569
  C      -2.620736     -2.127422      2.067542
  C      -1.571355     -1.772609      3.172363
  C      -1.154331     -0.278293      3.251978
  C       0.319645     -0.292359      3.674309
  C       0.875695     -1.497415      2.910360
  C      -0.221580     -2.554142      3.101182
  C      -1.908508     -2.055218      0.695330
  C     -10.810720     -0.214987      5.138049
  C     -10.410752     -1.674558      5.344393
  C      -8.936747     -1.907733      5.021472
  N      -8.539372     -3.309433      5.080475
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  C      -7.760464     -5.872896      5.163443
  C      -6.993158     -4.999573      4.126642
  C      -7.533793     -5.267467      2.680519
  C      -9.072889     -5.111861      2.500562
  C      -9.257568     -4.429581      1.137694
  C      -8.056496     -3.483220      1.056675
  C      -6.908332     -4.341369      1.603725
  C      -7.196983     -3.529415      4.554024
  C      -2.035318    -10.537010      8.515960
  C      -2.357712     -9.048943      8.635673
  C      -3.039385     -8.514177      7.367613
  N      -3.423651     -7.105729      7.360134
  C      -4.561632     -6.799411      8.235655
  C      -4.596197     -5.303229      8.553648
  C      -4.151240     -4.490097      7.340824
  C      -2.685951     -4.790516      6.904620
  C      -1.739478     -3.659045      7.393048
  C      -1.833927     -3.276795      8.894606
  C      -0.468291     -2.631282      9.255051
  C       0.361245     -2.656862      7.956874
  C      -0.227115     -3.829783      7.168500
  C      -2.320279     -6.170082      7.509866
  H       0.140061     -0.423647     -3.775443
  H      -1.218977     -1.450910     -4.277170
  H       0.163136     -2.163654     -3.419828
  H      -1.802723     -0.110785     -2.214491
  H      -0.427070     -0.819686     -1.361801
  H      -2.800996     -2.399167     -2.521521
  H      -1.423179     -3.114103     -1.669486
  H      -3.406656     -0.056387     -0.492752
  H      -4.448014     -1.221992     -1.349449
  H      -5.442480     -0.454266      0.835732
  H      -5.163078     -2.205104      0.816621
  H      -3.321734     -0.079753      2.038265
  H      -4.339038     -1.172230      2.973538
  H      -2.052948     -2.024135      4.125212
  H      -1.230152      0.203397      2.264405
  H      -1.796820      0.294256      3.935283
  H       0.837153      0.650450      3.448704
  H       0.407671     -0.467880      4.760224
  H       0.985659     -1.241576      1.843634
  H       1.857782     -1.833338      3.271550
  H      -0.051994     -3.060815      4.061758
  H      -0.209439     -3.333904      2.328391
  H      -1.180506     -2.875027      0.597700
  H      -1.315408     -1.118232      0.718141
  H     -10.217752      0.454897      5.779357
  H     -10.653845      0.096970      4.094072
  H     -11.870381     -0.054504      5.379426
  H     -10.619541     -1.968612      6.384782
  H     -11.018733     -2.332132      4.701586
  H      -8.311704     -1.282721      5.705357
  H      -8.738752     -1.551683      3.996414
  H      -9.729937     -4.069894      6.627562
  H      -8.308181     -3.162620      7.195756
  H      -6.856609     -4.988484      6.906965
  H      -8.343343     -5.862924      7.251881
  H      -7.289765     -6.856654      5.277209
  H      -8.771413     -6.058903      4.774737
  H      -7.269700     -6.310601      2.446848
  H      -9.592716     -6.077937      2.562023
  H      -9.469167     -4.466601      3.297434
  H      -9.197183     -5.170588      0.323157
  H     -10.226341     -3.917923      1.046966
  H      -8.226771     -2.611677      1.710977
  H      -7.860815     -3.100246      0.045092
  H      -6.078229     -3.742128      2.008055
  H      -6.483904     -4.947321      0.788665
  H      -6.436087     -3.277627      5.316567
  H      -7.040539     -2.855860      3.698520
  H      -2.950584    -11.130995      8.370321
  H      -1.532577    -10.914671      9.417003
  H      -1.373310    -10.732430      7.657937
  H      -3.006563     -8.879396      9.509921
  H      -1.430634     -8.481254      8.819184
  H      -2.364361     -8.688606      6.509643
  H      -3.951571     -9.104166      7.169316
  H      -4.527756     -7.373619      9.182676
  H      -5.487530     -7.098220      7.711928
  H      -3.957784     -5.081772      9.420587
  H      -5.616535     -5.013655      8.844749
  H      -4.823654     -4.748920      6.509143
  H      -4.282286     -3.414988      7.521462
  H      -2.038734     -2.765408      6.813944
  H      -2.000933     -4.166328      9.517111
  H      -2.678684     -2.599917      9.081164
  H      -0.579528     -1.615931      9.658528
  H       0.034203     -3.226877     10.030911
  H       1.440278     -2.752578      8.139524
  H       0.208417     -1.726663      7.384572
  H       0.121577     -4.783494      7.600501
  H       0.062238     -3.813328      6.109598
  H      -2.019053     -6.013242      8.565667
  H      -1.439875     -6.609146      7.026233
  N      -4.301862     -2.449870      4.962907
  H      -3.675279     -2.007379      5.639730
  H      -5.104048     -1.836937      4.802125
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661802-QHZO/orca E -6291.762079598230
  N      -3.209097     -3.492014      2.373071
  C      -3.253243     -4.501470      1.304893
  C      -2.486979     -5.717296      1.781485
  N      -3.088115     -6.127503      3.070621
  C      -4.254964     -7.009521      2.882985
  C      -5.217938     -6.762828      4.023231
  N      -5.511905     -5.321180      4.119639
  Mo     -3.924588     -4.133740      4.121279
  N      -2.616156     -4.809786      5.416146
  C      -1.501386     -5.514817      4.767005
  C      -2.091509     -6.690976      4.007858
  H      -0.741116     -5.845587      5.482848
  H      -0.990650     -4.843483      4.061515
  H      -2.610236     -7.350932      4.715605
  H      -1.329391     -7.274556      3.464287
  H      -6.129688     -7.347725      3.843541
  H      -4.783663     -7.114086      4.978870
  H      -4.742349     -6.739450      1.935905
  H      -3.945466     -8.067394      2.824155
  H      -2.867131     -4.104477      0.360532
  H      -4.298075     -4.783964      1.092900
  H      -1.437105     -5.445619      1.956784
  H      -2.514820     -6.550192      1.058021
  C      -0.465547     -1.289211     -3.461024
  C      -1.172891     -1.029588     -2.132515
  C      -2.042987     -2.226562     -1.719908
  N      -2.782676     -2.122389     -0.462456
  C      -3.830568     -1.109608     -0.461909
  C      -4.669193     -1.245323      0.801781
  C      -3.782346     -1.089144      2.033030
  C      -2.636006     -2.122717      2.070606
  C      -1.596461     -1.756217      3.180129
  C      -1.204538     -0.255538      3.270916
  C       0.268661     -0.247830      3.695653
  C       0.845674     -1.438295      2.924821
  C      -0.233894     -2.514296      3.107915
  C      -1.913220     -2.057265      0.703530
  C     -10.817510     -0.208942      5.037244
  C     -10.420001     -1.665670      5.266501
  C      -8.940516     -1.901180      4.970944
  N      -8.542152     -3.301023      5.058149
  C      -8.690850     -3.854964      6.407798
  C      -7.885192     -5.154020      6.545172
  C      -7.753650     -5.861751      5.199406
  C      -6.983773     -5.001469      4.151823
  C      -7.528679     -5.286471      2.710365
  C      -9.069028     -5.134920      2.539345
  C      -9.264745     -4.466511      1.171547
  C      -8.065677     -3.519892      1.072185
  C      -6.911944     -4.371059      1.619173
  C      -7.190657     -3.527290      4.559365
  C      -2.104392    -10.582912      8.387733
  C      -2.386567     -9.091740      8.558411
  C      -3.098077     -8.507683      7.328909
  N      -3.443422     -7.089631      7.365962
  C      -4.541931     -6.770548      8.285682
  C      -4.548760     -5.271245      8.591594
  C      -4.118547     -4.478161      7.360894
  C      -2.660845     -4.790860      6.914134
  C      -1.702603     -3.674057      7.410926
  C      -1.775649     -3.318761      8.918825
  C      -0.415590     -2.652258      9.262293
  C       0.405255     -2.679096      7.957758
  C      -0.193756     -3.844413      7.165712
  C      -2.311697     -6.184619      7.498234
  H       0.155630     -0.434160     -3.761554
  H      -1.192135     -1.474235     -4.266986
  H       0.189218     -2.171959     -3.396384
  H      -1.799731     -0.127342     -2.215826
  H      -0.425076     -0.822040     -1.349887
  H      -2.779074     -2.424777     -2.517891
  H      -1.402299     -3.124793     -1.651885
  H      -3.417947     -0.076013     -0.510224
  H      -4.444767     -1.256486     -1.363777
  H      -5.458861     -0.478865      0.808460
  H      -5.163922     -2.228003      0.806707
  H      -3.346811     -0.078171      2.018972
  H      -4.363462     -1.168805      2.959352
  H      -2.076123     -2.022519      4.129862
  H      -1.287056      0.232803      2.287283
  H      -1.857200      0.300894      3.957786
  H       0.770589      0.704877      3.476776
  H       0.357949     -0.428884      4.780568
  H       0.952427     -1.174111      1.859884
  H       1.832789     -1.759952      3.285159
  H      -0.057544     -3.022747      4.066453
  H      -0.206980     -3.289388      2.330667
  H      -1.180676     -2.874598      0.618202
  H      -1.325258     -1.117307      0.723411
  H     -10.236259      0.468374      5.681299
  H     -10.642858      0.091739      3.992882
  H     -11.881273     -0.046983      5.258477
  H     -10.645881     -1.948203      6.306397
  H     -11.016675     -2.330870      4.621130
  H      -8.327732     -1.264472      5.655051
  H      -8.726650     -1.560576      3.943881
  H      -9.758407     -4.046727      6.592402
  H      -8.355806     -3.119643      7.175202
  H      -6.883180     -4.937632      6.939797
  H      -8.368675     -5.815667      7.278052
  H      -7.273460     -6.837216      5.339414
  H      -8.757902     -6.068047      4.803788
  H      -7.265289     -6.331618      2.487210
  H      -9.587186     -6.100815      2.613972
  H      -9.459987     -4.481538      3.332296
  H      -9.209780     -5.215441      0.364021
  H     -10.234693     -3.956775      1.083349
  H      -8.232083     -2.642137      1.718982
  H      -7.879751     -3.147513      0.054921
  H      -6.079102     -3.767494      2.011019
  H      -6.494030     -4.985248      0.806965
  H      -6.443558     -3.271433      5.334030
  H      -7.016515     -2.862489      3.700659
  H      -3.038116    -11.151510      8.259559
  H      -1.579396    -10.996313      9.259850
  H      -1.478034    -10.769906      7.501646
  H      -3.000044     -8.931855      9.459304
  H      -1.440136     -8.551112      8.724005
  H      -2.458672     -8.679983      6.443718
  H      -4.032873     -9.067963      7.150358
  H      -4.475553     -7.337166      9.235843
  H      -5.489328     -7.065363      7.799987
  H      -3.886786     -5.051661      9.441065
  H      -5.557783     -4.964120      8.903000
  H      -4.800296     -4.747758      6.540522
  H      -4.243628     -3.399911      7.526328
  H      -2.007033     -2.768332      6.852471
  H      -1.909314     -4.223210      9.527877
  H      -2.630722     -2.664464      9.135459
  H      -0.537634     -1.633595      9.653985
  H       0.099254     -3.231178     10.042383
  H       1.484789     -2.781816      8.132917
  H       0.254628     -1.745825      7.390143
  H       0.158168     -4.803656      7.582789
  H       0.083409     -3.815611      6.103982
  H      -1.981165     -6.048078      8.547613
  H      -1.455517     -6.639934      6.986747
  N      -4.291747     -2.432253      4.982488
  H      -3.652720     -1.981604      5.642268
  H      -5.089842     -1.814772      4.818374
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661802-QHZO/orca E -6291.762222611472
  N      -3.195064     -3.491622      2.375367
  C      -3.235175     -4.499128      1.304994
  C      -2.475668     -5.717539      1.785302
  N      -3.084332     -6.126592      3.071538
  C      -4.250876     -7.008244      2.877485
  C      -5.218671     -6.762048      4.013777
  N      -5.512672     -5.320306      4.108247
  Mo     -3.923196     -4.135758      4.117751
  N      -2.625458     -4.815213      5.422413
  C      -1.506674     -5.521580      4.781261
  C      -2.093357     -6.693529      4.013284
  H      -0.755126     -5.858143      5.503792
  H      -0.985939     -4.849284      4.083848
  H      -2.616648     -7.355312      4.715762
  H      -1.328755     -7.276117      3.472210
  H      -6.129553     -7.347410      3.830896
  H      -4.787376     -7.111891      4.971247
  H      -4.733834     -6.737445      1.928323
  H      -3.941204     -8.066115      2.819281
  H      -2.839196     -4.102248      0.364599
  H      -4.279033     -4.777938      1.083842
  H      -1.425709     -5.449674      1.965920
  H      -2.502615     -6.550124      1.061486
  C      -0.528645     -1.271097     -3.484078
  C      -1.213747     -1.014914     -2.143317
  C      -2.085240     -2.208638     -1.724379
  N      -2.805493     -2.106766     -0.455500
  C      -3.847443     -1.088064     -0.434358
  C      -4.668970     -1.226505      0.840180
  C      -3.763550     -1.084125      2.059668
  C      -2.620713     -2.122524      2.074749
  C      -1.563868     -1.767399      3.171470
  C      -1.149829     -0.272043      3.253670
  C       0.329279     -0.283841      3.657853
  C       0.878827     -1.484930      2.883468
  C      -0.213173     -2.544920      3.085404
  C      -1.918173     -2.050977      0.697590
  C     -10.805083     -0.200493      5.062992
  C     -10.408910     -1.658907      5.283545
  C      -8.931655     -1.895906      4.978196
  N      -8.535878     -3.296999      5.056587
  C      -8.677315     -3.856045      6.405180
  C      -7.872126     -5.155996      6.533259
  C      -7.752299     -5.860086      5.184614
  C      -6.983615     -4.998817      4.137681
  C      -7.524025     -5.284384      2.694301
  C      -9.062669     -5.126393      2.513611
  C      -9.246672     -4.461286      1.142329
  C      -8.043108     -3.519675      1.048261
  C      -6.896837     -4.373869      1.605297
  C      -7.188815     -3.524309      4.546328
  C      -2.069596    -10.572819      8.438694
  C      -2.377759     -9.085035      8.593674
  C      -3.069664     -8.519441      7.344578
  N      -3.436833     -7.106481      7.363838
  C      -4.555946     -6.797645      8.262597
  C      -4.580926     -5.300398      8.577973
  C      -4.143268     -4.493600      7.358669
  C      -2.680052     -4.795229      6.920504
  C      -1.732180     -3.671662      7.422035
  C      -1.815113     -3.315471      8.928589
  C      -0.467284     -2.624981      9.273194
  C       0.364488     -2.657647      7.975024
  C      -0.221075     -3.832021      7.185990
  C      -2.320099     -6.184565      7.508141
  H       0.093628     -0.418405     -3.788985
  H      -1.268711     -1.446325     -4.279896
  H       0.121072     -2.158556     -3.434879
  H      -1.835812     -0.108108     -2.211579
  H      -0.452652     -0.816976     -1.371067
  H      -2.834397     -2.397765     -2.512317
  H      -1.449413     -3.111294     -1.670895
  H      -3.429431     -0.056620     -0.482494
  H      -4.475191     -1.226068     -1.328238
  H      -5.452921     -0.454484      0.862989
  H      -5.171602     -2.205320      0.845385
  H      -3.323345     -0.075155      2.047011
  H      -4.331858     -1.167158      2.993655
  H      -2.036888     -2.024319      4.126755
  H      -1.239666      0.215994      2.270574
  H      -1.784864      0.294605      3.948687
  H       0.841327      0.660980      3.428526
  H       0.431213     -0.462334      4.741907
  H       0.974357     -1.226104      1.816161
  H       1.866312     -1.819020      3.231267
  H      -0.031729     -3.051825      4.043884
  H      -0.207130     -3.323760      2.311452
  H      -1.188773     -2.869238      0.596202
  H      -1.327852     -1.112363      0.714157
  H     -10.218683      0.473021      5.706366
  H     -10.636346      0.104478      4.018899
  H     -11.867144     -0.037502      5.291470
  H     -10.629183     -1.945494      6.323538
  H     -11.010633     -2.320234      4.638867
  H      -8.313634     -1.263849      5.661905
  H      -8.723118     -1.550411      3.951691
  H      -9.743983     -4.047993      6.594934
  H      -8.337634     -3.123737      7.173273
  H      -6.866393     -4.941020      6.919707
  H      -8.350250     -5.818466      7.268871
  H      -7.275840     -6.838497      5.317900
  H      -8.759688     -6.059176      4.793420
  H      -7.263560     -6.331093      2.474822
  H      -9.586082     -6.089504      2.587923
  H      -9.455179     -4.468460      3.301831
  H      -9.189575     -5.212833      0.337357
  H     -10.213930     -3.947881      1.046199
  H      -8.210396     -2.639291      1.691257
  H      -7.847601     -3.150554      0.031584
  H      -6.064670     -3.772457      2.001766
  H      -6.475127     -4.991159      0.797421
  H      -6.434969     -3.267900      5.314341
  H      -7.021900     -2.859763      3.686004
  H      -2.991584    -11.156090      8.292705
  H      -1.558814    -10.973212      9.325194
  H      -1.420280    -10.755767      7.568441
  H      -3.014070     -8.929347      9.479350
  H      -1.443591     -8.529251      8.777653
  H      -2.407528     -8.687594      6.475548
  H      -3.991463     -9.095150      7.148472
  H      -4.503735     -7.369055      9.210534
  H      -5.492024     -7.096749      7.757777
  H      -3.931575     -5.080792      9.437069
  H      -5.596554     -5.005155      8.879132
  H      -4.817402     -4.758295      6.530516
  H      -4.274773     -3.417606      7.533448
  H      -2.039016     -2.768320      6.861090
  H      -1.933472     -4.222000      9.538003
  H      -2.682041     -2.676451      9.143538
  H      -0.607346     -1.602404      9.648322
  H       0.049016     -3.184331     10.066383
  H       1.443064     -2.753178      8.159708
  H       0.213688     -1.729322      7.399739
  H       0.135733     -4.786212      7.610333
  H       0.061792     -3.807075      6.125594
  H      -2.004159     -6.042353      8.561292
  H      -1.451038     -6.627175      7.007199
  N      -4.297356     -2.437933      4.982004
  H      -3.672250     -1.997724      5.661828
  H      -5.093855     -1.819579      4.813625
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661802-QHZO/orca E -6291.762254025636
  N      -3.190789     -3.488962      2.373638
  C      -3.231025     -4.495728      1.301573
  C      -2.474975     -5.716359      1.780573
  N      -3.082397     -6.124482      3.067967
  C      -4.251988     -7.003937      2.878732
  C      -5.211788     -6.755859      4.021644
  N      -5.505877     -5.313729      4.113291
  Mo     -3.914534     -4.133302      4.117183
  N      -2.617666     -4.818774      5.418877
  C      -1.500210     -5.526792      4.776076
  C      -2.090137     -6.695410      4.006434
  H      -0.750488     -5.867478      5.498521
  H      -0.976680     -4.854486      4.080924
  H      -2.612626     -7.358163      4.708571
  H      -1.327946     -7.278096      3.462164
  H      -6.123936     -7.342433      3.848503
  H      -4.771404     -7.100469      4.977034
  H      -4.739735     -6.731936      1.932291
  H      -3.944319     -8.062236      2.818204
  H      -2.831963     -4.098935      0.362682
  H      -4.274702     -4.771942      1.077119
  H      -1.423765     -5.452151      1.959723
  H      -2.505418     -6.548596      1.056515
  C      -0.532361     -1.241898     -3.480240
  C      -1.220784     -0.992787     -2.139814
  C      -2.084920     -2.192922     -1.724107
  N      -2.807626     -2.097723     -0.455991
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  C      -4.678669     -1.230899      0.838232
  C      -3.775007     -1.084370      2.058580
  C      -2.625454     -2.115127      2.074071
  C      -1.574687     -1.755154      3.175080
  C      -1.155875     -0.260495      3.248917
  C       0.321786     -0.274592      3.659104
  C       0.870032     -1.483609      2.896094
  C      -0.226130     -2.538173      3.103818
  C      -1.921884     -2.035521      0.698096
  C     -10.805131     -0.192743      5.046499
  C     -10.404199     -1.648309      5.277020
  C      -8.928726     -1.885066      4.963321
  N      -8.529443     -3.284564      5.051958
  C      -8.659815     -3.830381      6.407509
  C      -7.848092     -5.125183      6.543997
  C      -7.737398     -5.844610      5.202865
  C      -6.977073     -4.993294      4.142983
  C      -7.519272     -5.302573      2.705386
  C      -9.059709     -5.159268      2.526351
  C      -9.252019     -4.514028      1.146523
  C      -8.056302     -3.563845      1.037774
  C      -6.902196     -4.401958      1.602638
  C      -7.185746     -3.514001      4.533204
  C      -2.099558    -10.580088      8.444459
  C      -2.403880     -9.090965      8.595363
  C      -3.081938     -8.524607      7.339188
  N      -3.443727     -7.110052      7.352395
  C      -4.565397     -6.795445      8.246627
  C      -4.579416     -5.299770      8.570224
  C      -4.133730     -4.489357      7.356014
  C      -2.672406     -4.800937      6.917820
  C      -1.715418     -3.686010      7.421286
  C      -1.807129     -3.318826      8.923843
  C      -0.462577     -2.621895      9.268785
  C       0.387973     -2.689730      7.982926
  C      -0.204319     -3.865768      7.200835
  C      -2.323232     -6.193579      7.503894
  H       0.084874     -0.384641     -3.782864
  H      -1.270253     -1.420336     -4.277502
  H       0.123101     -2.125308     -3.432118
  H      -1.848676     -0.089822     -2.207114
  H      -0.462006     -0.791205     -1.366124
  H      -2.831717     -2.385824     -2.513431
  H      -1.443166     -3.091519     -1.671227
  H      -3.445637     -0.051872     -0.482248
  H      -4.482666     -1.227687     -1.329991
  H      -5.466926     -0.463144      0.860968
  H      -5.176470     -2.212387      0.841542
  H      -3.340273     -0.072939      2.046956
  H      -4.342989     -1.170220      2.992343
  H      -2.056298     -2.002356      4.128961
  H      -1.240684      0.221679      2.262420
  H      -1.791770      0.312739      3.937828
  H       0.838058      0.666770      3.424759
  H       0.418622     -0.445397      4.745049
  H       0.969021     -1.234064      1.826810
  H       1.855660     -1.817852      3.249180
  H      -0.050250     -3.035512      4.068493
  H      -0.218855     -3.325225      2.338181
  H      -1.183678     -2.845775      0.596160
  H      -1.341030     -1.090881      0.716869
  H     -10.215726      0.487843      5.679785
  H     -10.644558      0.103670      3.998547
  H     -11.865965     -0.029864      5.281067
  H     -10.616568     -1.926164      6.321133
  H     -11.009199     -2.316803      4.642709
  H      -8.307219     -1.245528      5.637045
  H      -8.727980     -1.547986      3.932401
  H      -9.724422     -4.025186      6.606229
  H      -8.318403     -3.088482      7.165520
  H      -6.839623     -4.900635      6.918358
  H      -8.316511     -5.780359      7.292330
  H      -7.258546     -6.821153      5.342889
  H      -8.747293     -6.048321      4.820271
  H      -7.250358     -6.350298      2.500035
  H      -9.575689     -6.125218      2.615140
  H      -9.455295     -4.493282      3.306280
  H      -9.190482     -5.275690      0.351292
  H     -10.223767     -4.009943      1.045681
  H      -8.229296     -2.676834      1.670318
  H      -7.865170     -3.205268      0.016434
  H      -6.073552     -3.789052      1.988380
  H      -6.477835     -5.026484      0.801619
  H      -6.426693     -3.244173      5.291252
  H      -7.028421     -2.860044      3.662792
  H      -3.022230    -11.160295      8.290044
  H      -1.598792    -10.981810      9.336147
  H      -1.442536    -10.766313      7.580581
  H      -3.047910     -8.932302      9.475012
  H      -1.469560     -8.538189      8.787900
  H      -2.412293     -8.696663      6.476700
  H      -4.003916     -9.097494      7.135455
  H      -4.522246     -7.372343      9.191579
  H      -5.502013     -7.084070      7.736489
  H      -3.929270     -5.090070      9.431325
  H      -5.593170     -4.998592      8.871783
  H      -4.809773     -4.743025      6.525902
  H      -4.256118     -3.413206      7.536689
  H      -2.005363     -2.782263      6.852097
  H      -1.925202     -4.222398      9.538229
  H      -2.677198     -2.681547      9.131328
  H      -0.606703     -1.588585      9.611843
  H       0.040591     -3.158044     10.086023
  H       1.461934     -2.800429      8.185336
  H       0.262171     -1.767704      7.391559
  H       0.137150     -4.820074      7.637556
  H       0.088655     -3.854697      6.142898
  H      -2.012948     -6.053946      8.559164
  H      -1.453068     -6.638975      7.007616
  N      -4.276624     -2.438628      4.986514
  H      -3.637031     -1.993930      5.649602
  H      -5.083087     -1.827432      4.841606
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661802-QHZO/orca E -6291.762315176748
  N      -3.189152     -3.485108      2.382553
  C      -3.230545     -4.491352      1.309974
  C      -2.476948     -5.713882      1.787931
  N      -3.081383     -6.120939      3.076743
  C      -4.251617     -7.001085      2.894435
  C      -5.205040     -6.748696      4.042325
  N      -5.503170     -5.306606      4.124316
  Mo     -3.910511     -4.129101      4.127606
  N      -2.615984     -4.820740      5.428700
  C      -1.497184     -5.525141      4.784149
  C      -2.086366     -6.692169      4.011835
  H      -0.747693     -5.867557      5.505904
  H      -0.974178     -4.850178      4.091217
  H      -2.606097     -7.357867      4.713144
  H      -1.324232     -7.272365      3.464868
  H      -6.116027     -7.340329      3.881871
  H      -4.754060     -7.081559      4.997194
  H      -4.743905     -6.732622      1.949334
  H      -3.943968     -8.059535      2.836020
  H      -2.829315     -4.094886      0.371897
  H      -4.274237     -4.765672      1.083661
  H      -1.424566     -5.452417      1.964531
  H      -2.510742     -6.545755      1.063576
  C      -0.569649     -1.241459     -3.486831
  C      -1.247001     -0.991566     -2.140936
  C      -2.111828     -2.189383     -1.719822
  N      -2.824632     -2.092913     -0.446197
  C      -3.870842     -1.078752     -0.417447
  C      -4.683042     -1.220299      0.862848
  C      -3.769232     -1.077136      2.076011
  C      -2.622996     -2.111681      2.081863
  C      -1.563562     -1.757158      3.175834
  C      -1.147984     -0.261836      3.258272
  C       0.335371     -0.275455      3.647896
  C       0.876004     -1.477015      2.867998
  C      -0.214113     -2.536055      3.084353
  C      -1.929748     -2.031795      0.700947
  C     -10.793697     -0.167752      4.996918
  C     -10.398090     -1.623047      5.237925
  C      -8.922271     -1.866477      4.930880
  N      -8.527384     -3.266374      5.032152
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  C      -7.852325     -5.092395      6.545703
  C      -7.737669     -5.827024      5.213236
  C      -6.974753     -4.987042      4.146248
  C      -7.515184     -5.312115      2.711351
  C      -9.055301     -5.168641      2.529741
  C      -9.245964     -4.539175      1.142367
  C      -8.049101     -3.591652      1.023959
  C      -6.896497     -4.424818      1.598909
  C      -7.182455     -3.503733      4.520201
  C      -2.084729    -10.596501      8.429196
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  C      -3.072770     -8.539379      7.333222
  N      -3.439041     -7.125924      7.351063
  C      -4.561197     -6.817663      8.247297
  C      -4.579215     -5.323050      8.576031
  C      -4.136615     -4.508004      7.363748
  C      -2.673556     -4.812190      6.927699
  C      -1.723415     -3.695925      7.440969
  C      -1.804129     -3.355978      8.949276
  C      -0.477327     -2.621369      9.283915
  C       0.372054     -2.678183      7.995384
  C      -0.212296     -3.852986      7.204690
  C      -2.321011     -6.206765      7.507875
  H       0.047945     -0.385816     -3.793302
  H      -1.314189     -1.416726     -4.278603
  H       0.083404     -2.126963     -3.444640
  H      -1.872412     -0.086469     -2.202575
  H      -0.481747     -0.793410     -1.372785
  H      -2.865197     -2.379228     -2.503615
  H      -1.472498     -3.090019     -1.672543
  H      -3.457481     -0.045454     -0.468164
  H      -4.504563     -1.218853     -1.306871
  H      -5.468047     -0.449418      0.891589
  H      -5.184520     -2.199955      0.870071
  H      -3.330891     -0.067132      2.061304
  H      -4.330008     -1.161349      3.014164
  H      -2.036283     -2.013567      4.131541
  H      -1.248428      0.230359      2.278274
  H      -1.775616      0.302432      3.962041
  H       0.845916      0.669158      3.414047
  H       0.447510     -0.454790      4.730936
  H       0.958045     -1.219529      1.799154
  H       1.867769     -1.810809      3.203941
  H      -0.024354     -3.037429      4.044480
  H      -0.214382     -3.319283      2.314640
  H      -1.191689     -2.841489      0.592608
  H      -1.349526     -1.086765      0.715679
  H     -10.204495      0.514942      5.628132
  H     -10.628521      0.121823      3.947762
  H     -11.854867     -0.000207      5.226662
  H     -10.614912     -1.893537      6.283058
  H     -11.003090     -2.293728      4.605928
  H      -8.301273     -1.223477      5.601822
  H      -8.717076     -1.537550      3.898196
  H      -9.729979     -3.994134      6.586852
  H      -8.327970     -3.050575      7.144887
  H      -6.845184     -4.862410      6.920108
  H      -8.322483     -5.738785      7.300578
  H      -7.258523     -6.801648      5.365211
  H      -8.746566     -6.035093      4.830358
  H      -7.247513     -6.362464      2.518741
  H      -9.573329     -6.132354      2.629806
  H      -9.449753     -4.492078      3.301096
  H      -9.184977     -5.309826      0.355784
  H     -10.217037     -4.035054      1.035375
  H      -8.221624     -2.697425      1.646466
  H      -7.856526     -3.244604     -0.001086
  H      -6.067191     -3.808960      1.977955
  H      -6.472903     -5.058787      0.804886
  H      -6.425898     -3.229142      5.278969
  H      -7.019926     -2.858131      3.644529
  H      -3.004587    -11.179613      8.268973
  H      -1.584644    -11.001426      9.319821
  H      -1.424725    -10.774877      7.565937
  H      -3.042408     -8.958976      9.467241
  H      -1.464158     -8.554003      8.786395
  H      -2.400442     -8.705507      6.471699
  H      -3.992358     -9.114555      7.125072
  H      -4.515477     -7.397781      9.190061
  H      -5.497181     -7.107455      7.736786
  H      -3.928133     -5.114777      9.436801
  H      -5.593466     -5.025920      8.879735
  H      -4.809885     -4.763527      6.532068
  H      -4.264274     -3.432692      7.545789
  H      -2.029225     -2.785291      6.890982
  H      -1.881657     -4.274269      9.548568
  H      -2.691200     -2.752023      9.182532
  H      -0.648914     -1.587888      9.613683
  H       0.040570     -3.132709     10.107635
  H       1.446920     -2.783313      8.195733
  H       0.240046     -1.753396      7.410078
  H       0.144900     -4.808556      7.625701
  H       0.071163     -3.823781      6.144566
  H      -2.013243     -6.070516      8.564273
  H      -1.448586     -6.646948      7.011119
  N      -4.267794     -2.435832      5.004132
  H      -3.624088     -1.993967      5.665150
  H      -5.071691     -1.820675      4.861941
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661802-QHZO/orca E -6291.762312628533
  N      -3.178215     -3.475789      2.396856
  C      -3.212919     -4.484758      1.327090
  C      -2.454125     -5.702698      1.808741
  N      -3.054923     -6.109744      3.098242
  C      -4.219501     -6.998734      2.924599
  C      -5.171105     -6.739536      4.073422
  N      -5.483797     -5.298951      4.135627
  Mo     -3.896254     -4.116383      4.145056
  N      -2.606238     -4.808547      5.450435
  C      -1.478587     -5.499723      4.807624
  C      -2.055160     -6.671779      4.033300
  H      -0.726938     -5.834944      5.530890
  H      -0.962068     -4.818333      4.116137
  H      -2.568469     -7.343598      4.733284
  H      -1.286811     -7.244242      3.486920
  H      -6.076629     -7.343121      3.929694
  H      -4.708340     -7.049286      5.030655
  H      -4.714816     -6.744289      1.977304
  H      -3.905012     -8.055758      2.877227
  H      -2.811386     -4.089020      0.388893
  H      -4.254419     -4.765354      1.099060
  H      -1.402878     -5.435812      1.984367
  H      -2.483552     -6.535694      1.085408
  C      -0.663740     -1.205854     -3.504674
  C      -1.318781     -0.962874     -2.146580
  C      -2.174070     -2.164267     -1.715777
  N      -2.864571     -2.074632     -0.429429
  C      -3.913143     -1.063971     -0.378654
  C      -4.700050     -1.209200      0.917224
  C      -3.763450     -1.066294      2.112782
  C      -2.617394     -2.101095      2.093990
  C      -1.538351     -1.754395      3.171243
  C      -1.111903     -0.261870      3.250920
  C       0.377907     -0.286684      3.614565
  C       0.896342     -1.489031      2.821138
  C      -0.196009     -2.541715      3.056209
  C      -1.949399     -2.013441      0.701638
  C     -10.777426     -0.155035      4.907551
  C     -10.384862     -1.607821      5.167410
  C      -8.907690     -1.856639      4.871024
  N      -8.514528     -3.255181      4.995183
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  C      -7.717194     -5.813176      5.230981
  C      -6.957325     -4.990295      4.148121
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  C      -8.034438     -3.662707      0.997408
  C      -6.882507     -4.486745      1.586303
  C      -7.167288     -3.501469      4.493943
  C      -2.153917    -10.628258      8.360282
  C      -2.437632     -9.139401      8.550025
  C      -3.127278     -8.538210      7.316508
  N      -3.467740     -7.118770      7.360329
  C      -4.568445     -6.802042      8.280631
  C      -4.566490     -5.306831      8.606737
  C      -4.129574     -4.502795      7.385663
  C      -2.669653     -4.814729      6.947937
  C      -1.714798     -3.710205      7.476705
  C      -1.790644     -3.393787      8.988265
  C      -0.486723     -2.617030      9.314388
  C       0.382096     -2.696890      8.037657
  C      -0.203970     -3.867253      7.240274
  C      -2.330788     -6.220375      7.510775
  H      -0.053422     -0.347545     -3.817960
  H      -1.421211     -1.379605     -4.284296
  H      -0.008120     -2.089929     -3.477020
  H      -1.946833     -0.058841     -2.194142
  H      -0.541194     -0.766661     -1.390586
  H      -2.940697     -2.352036     -2.486997
  H      -1.532282     -3.063727     -1.683601
  H      -3.504209     -0.029275     -0.435768
  H      -4.563917     -1.204729     -1.255539
  H      -5.485966     -0.440143      0.961977
  H      -5.198254     -2.190507      0.932945
  H      -3.326254     -0.055918      2.091518
  H      -4.306465     -1.153967      3.061090
  H      -1.997838     -2.010181      4.133063
  H      -1.226616      0.234728      2.274864
  H      -1.723146      0.303740      3.967866
  H       0.890510      0.655414      3.375451
  H       0.507279     -0.471346      4.694661
  H       0.958334     -1.229279      1.751604
  H       1.892386     -1.829644      3.136736
  H       0.008256     -3.044239      4.013061
  H      -0.215145     -3.324367      2.286185
  H      -1.208716     -2.818347      0.576508
  H      -1.375065     -1.064764      0.709347
  H     -10.191055      0.533992      5.534345
  H     -10.606119      0.122584      3.856232
  H     -11.839631      0.016016      5.129435
  H     -10.607340     -1.865643      6.214466
  H     -10.987517     -2.285093      4.540379
  H      -8.289801     -1.204426      5.535875
  H      -8.697086     -1.542208      3.834979
  H      -9.726400     -3.964340      6.551297
  H      -8.334924     -3.003241      7.105657
  H      -6.839006     -4.809253      6.922605
  H      -8.314315     -5.684459      7.312692
  H      -7.229705     -6.779929      5.404964
  H      -8.723249     -6.037823      4.850453
  H      -7.235726     -6.401399      2.552499
  H      -9.560950     -6.162475      2.663857
  H      -9.429280     -4.507211      3.297067
  H      -9.178856     -5.390753      0.370178
  H     -10.203498     -4.098268      1.027098
  H      -8.202044     -2.754476      1.600631
  H      -7.844673     -3.339235     -0.035775
  H      -6.048964     -3.866432      1.947345
  H      -6.466018     -5.140256      0.804418
  H      -6.415794     -3.217839      5.254436
  H      -6.997942     -2.869568      3.609989
  H      -3.085875    -11.193615      8.207071
  H      -1.644733    -11.056198      9.234745
  H      -1.512570    -10.802173      7.482307
  H      -3.065694     -8.993939      9.443160
  H      -1.493738     -8.602511      8.740491
  H      -2.473746     -8.703844      6.440597
  H      -4.060793     -9.093817      7.117776
  H      -4.508208     -7.381812      9.222816
  H      -5.516539     -7.084221      7.788814
  H      -3.901178     -5.103672      9.457796
  H      -5.573487     -4.998308      8.922484
  H      -4.805906     -4.763914      6.558565
  H      -4.253278     -3.425539      7.558385
  H      -2.019043     -2.789551      6.941951
  H      -1.824237     -4.325039      9.571675
  H      -2.695813     -2.827321      9.244543
  H      -0.690029     -1.575453      9.597355
  H       0.029239     -3.079388     10.167295
  H       1.451914     -2.816473      8.255341
  H       0.273277     -1.773718      7.445849
  H       0.150382     -4.827207      7.653617
  H       0.080904     -3.829102      6.180969
  H      -2.007348     -6.100271      8.563843
  H      -1.472922     -6.669790      6.996786
  N      -4.258143     -2.422967      5.027129
  H      -3.616909     -1.985927      5.693969
  H      -5.064780     -1.809819      4.891691
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661802-QHZO/orca E -6291.762378771130
  N      -3.183858     -3.481085      2.393405
  C      -3.211439     -4.487779      1.321117
  C      -2.457056     -5.707549      1.804306
  N      -3.065825     -6.117747      3.088894
  C      -4.233164     -7.001807      2.905041
  C      -5.190488     -6.746340      4.050260
  N      -5.495165     -5.304281      4.126607
  Mo     -3.902926     -4.127048      4.139782
  N      -2.614281     -4.825119      5.444709
  C      -1.489140     -5.521143      4.802881
  C      -2.070688     -6.687887      4.024198
  H      -0.741972     -5.864022      5.527180
  H      -0.966202     -4.841151      4.114799
  H      -2.588181     -7.359179      4.721537
  H      -1.304547     -7.262586      3.477128
  H      -6.099568     -7.341336      3.893980
  H      -4.738522     -7.070801      5.007285
  H      -4.722515     -6.740696      1.956476
  H      -3.921386     -8.059390      2.853359
  H      -2.801834     -4.091559      0.386982
  H      -4.251428     -4.766256      1.084041
  H      -1.406771     -5.441877      1.987284
  H      -2.482771     -6.538524      1.078506
  C      -0.645996     -1.204447     -3.491944
  C      -1.309350     -0.961527     -2.137886
  C      -2.164828     -2.164141     -1.710842
  N      -2.861138     -2.075603     -0.427520
  C      -3.912483     -1.067661     -0.381600
  C      -4.703751     -1.213681      0.911599
  C      -3.772341     -1.070193      2.110953
  C      -2.625128     -2.103641      2.096073
  C      -1.552538     -1.757846      3.179802
  C      -1.132158     -0.264011      3.268264
  C       0.356805     -0.284745      3.635440
  C       0.881847     -1.481399      2.837735
  C      -0.206923     -2.539460      3.065169
  C      -1.951059     -2.010019      0.707188
  C     -10.762012     -0.137672      4.921435
  C     -10.378758     -1.594253      5.173897
  C      -8.903094     -1.850763      4.876845
  N      -8.518737     -3.252585      4.992112
  C      -8.668549     -3.772277      6.356756
  C      -7.858483     -5.063059      6.534185
  C      -7.733398     -5.816530      5.213342
  C      -6.968080     -4.990063      4.137436
  C      -7.510715     -5.336182      2.707918
  C      -9.050445     -5.185236      2.528197
  C      -9.241951     -4.579174      1.130773
  C      -8.038830     -3.642900      0.991490
  C      -6.890033     -4.473951      1.577342
  C      -7.171836     -3.502587      4.491839
  C      -2.108050    -10.613963      8.427639
  C      -2.406549     -9.124987      8.591929
  C      -3.090489     -8.548454      7.343570
  N      -3.446960     -7.132361      7.365746
  C      -4.561165     -6.816870      8.270644
  C      -4.567510     -5.322516      8.601063
  C      -4.129536     -4.510402      7.385345
  C      -2.670504     -4.821170      6.942936
  C      -1.714349     -3.712059      7.460314
  C      -1.781809     -3.389008      8.971251
  C      -0.474865     -2.615071      9.288914
  C       0.389434     -2.702517      8.009384
  C      -0.204877     -3.871685      7.216274
  C      -2.321065     -6.220699      7.514236
  H      -0.035523     -0.345255     -3.802519
  H      -1.398590     -1.380401     -4.275793
  H       0.011210     -2.087202     -3.459676
  H      -1.938785     -0.058694     -2.189883
  H      -0.536542     -0.763168     -1.377575
  H      -2.927660     -2.353164     -2.485497
  H      -1.521865     -3.062698     -1.675859
  H      -3.506001     -0.031950     -0.438187
  H      -4.559914     -1.210791     -1.260602
  H      -5.490976     -0.445774      0.953499
  H      -5.200267     -2.195634      0.925455
  H      -3.335560     -0.059606      2.091956
  H      -4.319231     -1.158011      3.056850
  H      -2.015366     -2.020470      4.138580
  H      -1.246559      0.236867      2.294384
  H      -1.747444      0.295545      3.986499
  H       0.866481      0.660444      3.402364
  H       0.483770     -0.474195      4.714956
  H       0.944864     -1.216306      1.769568
  H       1.878531     -1.819612      3.153864
  H      -0.003119     -3.045644      4.020097
  H      -0.221149     -3.318546      2.291453
  H      -1.203563     -2.808842      0.583688
  H      -1.383683     -1.057174      0.719000
  H     -10.171377      0.544419      5.551823
  H     -10.588797      0.144259      3.871571
  H     -11.823139      0.039027      5.144076
  H     -10.603416     -1.856140      6.219482
  H     -10.985383     -2.264406      4.543047
  H      -8.281309     -1.206977      5.546311
  H      -8.689660     -1.530789      3.843020
  H      -9.735958     -3.963805      6.543035
  H      -8.338858     -3.014716      7.104037
  H      -6.854970     -4.828339      6.914339
  H      -8.336005     -5.698003      7.294131
  H      -7.250516     -6.786689      5.381330
  H      -8.739521     -6.034313      4.829121
  H      -7.251213     -6.391502      2.534347
  H      -9.575800     -6.142677      2.647540
  H      -9.437003     -4.490864      3.287577
  H      -9.190458     -5.363287      0.357029
  H     -10.209505     -4.069353      1.019727
  H      -8.202894     -2.736298      1.598256
  H      -7.848092     -3.316294     -0.040557
  H      -6.054178     -3.858013      1.940704
  H      -6.475956     -5.125818      0.792743
  H      -6.420927     -3.227577      5.256112
  H      -6.996889     -2.865608      3.612602
  H      -3.033557    -11.189761      8.274193
  H      -1.603518    -11.024156      9.313240
  H      -1.456839    -10.795460      7.558504
  H      -3.044085     -8.971273      9.477019
  H      -1.469254     -8.576815      8.782702
  H      -2.426958     -8.718361      6.476032
  H      -4.015832     -9.116960      7.143485
  H      -4.513045     -7.399286      9.211680
  H      -5.502037     -7.099694      7.765545
  H      -3.907679     -5.119111      9.456347
  H      -5.577640     -5.020299      8.913115
  H      -4.807381     -4.763613      6.557015
  H      -4.250849     -3.434159      7.566159
  H      -2.021096     -2.794258      6.922577
  H      -1.815950     -4.318379      9.557550
  H      -2.683567     -2.818067      9.229935
  H      -0.675146     -1.571576      9.567048
  H       0.042779     -3.074229     10.142511
  H       1.459215     -2.827680      8.224100
  H       0.284074     -1.779796      7.416372
  H       0.149782     -4.832013      7.628300
  H       0.073944     -3.835665      6.155269
  H      -2.002286     -6.090829      8.567510
  H      -1.456462     -6.664652      7.006810
  N      -4.260129     -2.436475      5.027391
  H      -3.612523     -1.998213      5.687311
  H      -5.064869     -1.820326      4.894088
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661802-QHZO/orca E -6291.762392583135
  N      -3.185377     -3.483696      2.396529
  C      -3.213928     -4.495113      1.328499
  C      -2.459375     -5.713513      1.814899
  N      -3.065284     -6.118739      3.102619
  C      -4.235192     -7.001304      2.924545
  C      -5.190229     -6.739180      4.069807
  N      -5.490802     -5.295778      4.140824
  Mo     -3.897486     -4.121148      4.148508
  N      -2.608056     -4.818124      5.452393
  C      -1.483910     -5.515361      4.809375
  C      -2.068016     -6.685825      4.037900
  H      -0.733170     -5.854222      5.531321
  H      -0.964948     -4.838192      4.115729
  H      -2.584240     -7.353879      4.739545
  H      -1.303652     -7.263236      3.491152
  H      -6.101906     -7.331396      3.916307
  H      -4.739627     -7.062907      5.027617
  H      -4.725127     -6.742729      1.975560
  H      -3.925704     -8.059666      2.876703
  H      -2.804914     -4.103650      0.392338
  H      -4.254385     -4.773537      1.093176
  H      -1.408562     -5.447842      1.994754
  H      -2.487472     -6.547204      1.092252
  C      -0.668919     -1.214932     -3.501509
  C      -1.328484     -0.969446     -2.146008
  C      -2.182150     -2.171525     -1.713956
  N      -2.874001     -2.081178     -0.428254
  C      -3.926823     -1.074859     -0.380557
  C      -4.712524     -1.219571      0.916045
  C      -3.776500     -1.073287      2.111581
  C      -2.628427     -2.105836      2.094714
  C      -1.553800     -1.755872      3.175766
  C      -1.135473     -0.261186      3.258681
  C       0.353279     -0.278912      3.626946
  C       0.880130     -1.476996      2.832402
  C      -0.206910     -2.536194      3.063387
  C      -1.959800     -2.012121      0.703015
  C     -10.748945     -0.114722      4.897875
  C     -10.367764     -1.569638      5.163059
  C      -8.893389     -1.831579      4.864808
  N      -8.511150     -3.233166      4.990350
  C      -8.658151     -3.742184      6.359420
  C      -7.850165     -5.033442      6.544736
  C      -7.727696     -5.797396      5.229549
  C      -6.962948     -4.979556      4.147378
  C      -7.499919     -5.337976      2.719211
  C      -9.039106     -5.190423      2.530041
  C      -9.223413     -4.594621      1.127096
  C      -8.020339     -3.657953      0.987695
  C      -6.874143     -4.484504      1.584829
  C      -7.165529     -3.489027      4.489116
  C      -2.090378    -10.624168      8.391818
  C      -2.396528     -9.137597      8.563799
  C      -3.074459     -8.555228      7.314902
  N      -3.439789     -7.141608      7.346838
  C      -4.564456     -6.842260      8.243978
  C      -4.582946     -5.350947      8.587139
  C      -4.137135     -4.524880      7.383406
  C      -2.672263     -4.824157      6.950774
  C      -1.726244     -3.711909      7.481350
  C      -1.791656     -3.412695      8.997504
  C      -0.495522     -2.623968      9.320755
  C       0.370169     -2.689292      8.040255
  C      -0.215710     -3.851672      7.230655
  C      -2.321645     -6.225305      7.517510
  H      -0.059878     -0.356023     -3.815891
  H      -1.423695     -1.393188     -4.282858
  H      -0.010954     -2.097232     -3.469227
  H      -1.958449     -0.066902     -2.197976
  H      -0.553527     -0.769154     -1.388300
  H      -2.947550     -2.362211     -2.485732
  H      -1.538714     -3.069883     -1.679702
  H      -3.522291     -0.038530     -0.440930
  H      -4.577607     -1.220883     -1.256658
  H      -5.500722     -0.452702      0.959884
  H      -5.207912     -2.202199      0.933775
  H      -3.339951     -0.062645      2.089548
  H      -4.320127     -1.159235      3.059505
  H      -2.015170     -2.015111      4.136448
  H      -1.249622      0.235029      2.282286
  H      -1.752314      0.300652      3.973855
  H       0.862124      0.666365      3.392204
  H       0.479480     -0.465807      4.707178
  H       0.941642     -1.214599      1.763398
  H       1.877640     -1.812770      3.148650
  H      -0.001899     -3.038833      4.019995
  H      -0.220117     -3.317979      2.292421
  H      -1.210220     -2.808434      0.576606
  H      -1.394835     -1.057667      0.712317
  H     -10.155399      0.572242      5.520341
  H     -10.577893      0.157011      3.844891
  H     -11.809227      0.066143      5.121542
  H     -10.590431     -1.821386      6.211642
  H     -10.977215     -2.244608      4.539976
  H      -8.268618     -1.183662      5.527639
  H      -8.681507     -1.520322      3.827914
  H      -9.725464     -3.929665      6.550360
  H      -8.324327     -2.979623      7.099860
  H      -6.845510     -4.797475      6.922285
  H      -8.327633     -5.662157      7.309931
  H      -7.244393     -6.766460      5.404034
  H      -8.734331     -6.017757      4.848021
  H      -7.238014     -6.394466      2.555264
  H      -9.563747     -6.147812      2.653511
  H      -9.430994     -4.491258      3.282261
  H      -9.166721     -5.384030      0.359040
  H     -10.190965     -4.086676      1.007072
  H      -8.188073     -2.747595      1.587987
  H      -7.824443     -3.337770     -0.045512
  H      -6.039767     -3.865587      1.946628
  H      -6.456761     -5.142767      0.807203
  H      -6.413225     -3.208095      5.249803
  H      -6.991633     -2.859844      3.603834
  H      -3.012326    -11.202920      8.227853
  H      -1.590289    -11.038266      9.278207
  H      -1.432208    -10.797025      7.526047
  H      -3.040983     -8.992246      9.445415
  H      -1.462990     -8.586547      8.764767
  H      -2.403609     -8.713825      6.450732
  H      -3.994804     -9.127646      7.103004
  H      -4.520845     -7.432926      9.180186
  H      -5.499029     -7.126910      7.728113
  H      -3.933727     -5.151142      9.451354
  H      -5.598315     -5.057628      8.890974
  H      -4.806619     -4.772832      6.546448
  H      -4.264933     -3.450877      7.573103
  H      -2.044617     -2.789532      6.958599
  H      -1.808143     -4.352172      9.568419
  H      -2.700573     -2.859654      9.269883
  H      -0.710942     -1.585273      9.605785
  H       0.028143     -3.081548     10.171518
  H       1.440597     -2.810966      8.253972
  H       0.259906     -1.759090      7.459830
  H       0.149823     -4.814943      7.626055
  H       0.059476     -3.796130      6.169351
  H      -2.018216     -6.101010      8.576257
  H      -1.447867     -6.661513      7.019871
  N      -4.243190     -2.427805      5.030335
  H      -3.583251     -1.982645      5.673157
  H      -5.058189     -1.821026      4.918825
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661802-QHZO/orca E -6291.762433612344
  N      -3.182043     -3.480510      2.398992
  C      -3.203520     -4.489776      1.328945
  C      -2.449680     -5.708668      1.815308
  N      -3.058264     -6.117713      3.100391
  C      -4.227798     -6.999942      2.918821
  C      -5.182755     -6.740126      4.064463
  N      -5.485965     -5.297132      4.135396
  Mo     -3.892674     -4.122493      4.150283
  N      -2.606125     -4.824084      5.454859
  C      -1.480625     -5.519161      4.811992
  C      -2.063018     -6.687595      4.036066
  H      -0.731026     -5.859541      5.534474
  H      -0.960698     -4.839890      4.121149
  H      -2.580870     -7.357432      4.734665
  H      -1.297666     -7.263658      3.489268
  H      -6.093462     -7.334168      3.912228
  H      -4.730036     -7.062125      5.021934
  H      -4.716949     -6.739697      1.969895
  H      -3.918132     -8.058148      2.869300
  H      -2.789317     -4.096335      0.396008
  H      -4.242196     -4.768769      1.086889
  H      -1.399576     -5.442574      1.998681
  H      -2.475051     -6.540455      1.090364
  C      -0.703018     -1.192884     -3.502986
  C      -1.352977     -0.950943     -2.142222
  C      -2.206830     -2.152542     -1.709080
  N      -2.889468     -2.065507     -0.418258
  C      -3.940650     -1.058141     -0.359805
  C      -4.717020     -1.206235      0.942040
  C      -3.772583     -1.066908      2.131885
  C      -2.626136     -2.101282      2.102145
  C      -1.543386     -1.759989      3.177796
  C      -1.120188     -0.266952      3.267030
  C       0.371858     -0.291142      3.621453
  C       0.887760     -1.485765      2.814669
  C      -0.199701     -2.543392      3.050547
  C      -1.967202     -1.999799      0.706573
  C     -10.739033     -0.109489      4.861727
  C     -10.360192     -1.563577      5.134698
  C      -8.885730     -1.828898      4.839953
  N      -8.505729     -3.230415      4.972534
  C      -8.655644     -3.732606      6.344019
  C      -7.845049     -5.020682      6.539318
  C      -7.720571     -5.794540      5.230261
  C      -6.958393     -4.983096      4.141580
  C      -7.499824     -5.350700      2.717744
  C      -9.039800     -5.203965      2.534461
  C      -9.230285     -4.613775      1.129947
  C      -8.026991     -3.678825      0.980841
  C      -6.878878     -4.504002      1.575958
  C      -7.159879     -3.490771      4.474455
  C      -2.105814    -10.630700      8.408659
  C      -2.404303     -9.142100      8.576612
  C      -3.085192     -8.561157      7.328673
  N      -3.444649     -7.145942      7.357345
  C      -4.563321     -6.839773      8.259744
  C      -4.575691     -5.347251      8.597173
  C      -4.133808     -4.528308      7.387572
  C      -2.670417     -4.830987      6.952893
  C      -1.723675     -3.719667      7.484066
  C      -1.790173     -3.419663      8.999280
  C      -0.505748     -2.610144      9.315700
  C       0.372910     -2.696506      8.044087
  C      -0.212679     -3.862489      7.238800
  C      -2.321706     -6.233378      7.518890
  H      -0.094021     -0.334242     -3.818128
  H      -1.463401     -1.366382     -4.279933
  H      -0.046988     -2.076849     -3.478333
  H      -1.980913     -0.046590     -2.186537
  H      -0.572532     -0.755790     -1.388867
  H      -2.977996     -2.338235     -2.476276
  H      -1.565439     -3.052642     -1.682777
  H      -3.535337     -0.022081     -0.419736
  H      -4.598148     -1.200579     -1.231468
  H      -5.503548     -0.438201      0.994519
  H      -5.213979     -2.188081      0.959442
  H      -3.334482     -0.056917      2.112145
  H      -4.310381     -1.156967      3.082756
  H      -1.998669     -2.024231      4.139850
  H      -1.241960      0.236230      2.295168
  H      -1.728840      0.291623      3.991692
  H       0.881272      0.654110      3.387961
  H       0.507216     -0.485317      4.699279
  H       0.938542     -1.217227      1.746639
  H       1.887579     -1.825878      3.118667
  H       0.012589     -3.050737      4.003156
  H      -0.221823     -3.321568      2.276072
  H      -1.215992     -2.793038      0.570504
  H      -1.405055     -1.043682      0.716691
  H     -10.145414      0.579732      5.481594
  H     -10.566239      0.156770      3.807652
  H     -11.799360      0.073829      5.083095
  H     -10.584805     -1.809766      6.184180
  H     -10.969579     -2.240776      4.514012
  H      -8.261057     -1.179001      5.500961
  H      -8.671755     -1.522346      3.802080
  H      -9.723111     -3.921547      6.532724
  H      -8.325874     -2.965228      7.081219
  H      -6.841103     -4.779558      6.915373
  H      -8.321563     -5.644321      7.309248
  H      -7.233855     -6.760559      5.412101
  H      -8.726678     -6.021030      4.850839
  H      -7.238434     -6.408098      2.559476
  H      -9.564095     -6.160705      2.664146
  H      -9.428312     -4.501472      3.285371
  H      -9.178329     -5.406158      0.364665
  H     -10.197869     -4.105221      1.012863
  H      -8.190928     -2.765728      1.578037
  H      -7.835704     -3.363315     -0.054636
  H      -6.041763     -3.884734      1.930335
  H      -6.466921     -5.166899      0.799358
  H      -6.408514     -3.208234      5.235574
  H      -6.983111     -2.866211      3.586521
  H      -3.031196    -11.205719      8.251133
  H      -1.603507    -11.043819      9.294227
  H      -1.452529    -10.809735      7.540470
  H      -3.044163     -8.990641      9.460520
  H      -1.467355     -8.594685      8.771477
  H      -2.418733     -8.725726      6.462279
  H      -4.008860     -9.130394      7.122763
  H      -4.516129     -7.426973      9.197945
  H      -5.501550     -7.123687      7.750049
  H      -3.920865     -5.145719      9.456874
  H      -5.588497     -5.049702      8.905277
  H      -4.805902     -4.779997      6.553918
  H      -4.259712     -3.453062      7.571686
  H      -2.039465     -2.797199      6.959896
  H      -1.787661     -4.360137      9.568952
  H      -2.706836     -2.881861      9.276097
  H      -0.736088     -1.566718      9.570243
  H       0.013373     -3.038624     10.184033
  H       1.439974     -2.824877      8.270096
  H       0.276721     -1.771236      7.453643
  H       0.149867     -4.824648      7.639670
  H       0.066143     -3.812403      6.178164
  H      -2.010602     -6.109600      8.575263
  H      -1.453179     -6.673583      7.015417
  N      -4.239457     -2.433086      5.040895
  H      -3.576012     -1.988404      5.680400
  H      -5.055512     -1.826718      4.935026
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661802-QHZO/orca E -6291.762459270069
  N      -3.180117     -3.477919      2.409061
  C      -3.189022     -4.487709      1.339821
  C      -2.435104     -5.704878      1.830282
  N      -3.046756     -6.115861      3.112803
  C      -4.215362     -6.998776      2.929518
  C      -5.171770     -6.737905      4.073828
  N      -5.478213     -5.295148      4.138771
  Mo     -3.885470     -4.120460      4.162683
  N      -2.601109     -4.824631      5.468651
  C      -1.473221     -5.516095      4.827060
  C      -2.052351     -6.685109      4.049286
  H      -0.723620     -5.854829      5.550546
  H      -0.954150     -4.835032      4.137346
  H      -2.570376     -7.356345      4.746251
  H      -1.285321     -7.259471      3.503034
  H      -6.081086     -7.334683      3.924488
  H      -4.717923     -7.054573      5.032589
  H      -4.702574     -6.739816      1.979321
  H      -3.905064     -8.056911      2.881909
  H      -2.766600     -4.094720      0.410672
  H      -4.224596     -4.769143      1.087951
  H      -1.386361     -5.436513      2.017968
  H      -2.455716     -6.536315      1.104749
  C      -0.773158     -1.187259     -3.511257
  C      -1.408310     -0.944542     -2.143718
  C      -2.254794     -2.147245     -1.699201
  N      -2.922559     -2.059916     -0.400723
  C      -3.977925     -1.057684     -0.332643
  C      -4.737483     -1.205111      0.979212
  C      -3.779687     -1.063113      2.157911
  C      -2.631508     -2.095266      2.114572
  C      -1.539691     -1.757549      3.182141
  C      -1.112111     -0.265644      3.271521
  C       0.382948     -0.294420      3.612378
  C       0.888103     -1.488041      2.797506
  C      -0.198984     -2.543818      3.042659
  C      -1.987909     -1.984292      0.712903
  C     -10.710531     -0.084698      4.802964
  C     -10.342269     -1.539680      5.085295
  C      -8.866875     -1.814320      4.804459
  N      -8.496342     -3.217499      4.945197
  C      -8.662134     -3.713691      6.317296
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  C      -7.717639     -5.785554      5.228442
  C      -6.950843     -4.982255      4.136650
  C      -7.489544     -5.358088      2.713970
  C      -9.028209     -5.203820      2.525281
  C      -9.211735     -4.622093      1.116370
  C      -8.001700     -3.696696      0.962671
  C      -6.860586     -4.524955      1.566851
  C      -7.147812     -3.487786      4.460237
  C      -2.111726    -10.646274      8.400614
  C      -2.405475     -9.157285      8.572730
  C      -3.087289     -8.571202      7.327684
  N      -3.444054     -7.155335      7.361276
  C      -4.561133     -6.850437      8.266154
  C      -4.571465     -5.359084      8.609084
  C      -4.130465     -4.536408      7.402033
  C      -2.667753     -4.838963      6.965793
  C      -1.720125     -3.730857      7.501465
  C      -1.779510     -3.440207      9.017582
  C      -0.514453     -2.597457      9.320007
  C       0.379349     -2.708623      8.058885
  C      -0.209730     -3.874299      7.254517
  C      -2.319247     -6.245040      7.523351
  H      -0.169587     -0.327877     -3.834513
  H      -1.541790     -1.363605     -4.279296
  H      -0.115059     -2.069740     -3.492467
  H      -2.038376     -0.041471     -2.182247
  H      -0.619862     -0.747122     -1.399469
  H      -3.034346     -2.335520     -2.457107
  H      -1.611335     -3.046035     -1.679231
  H      -3.578573     -0.019847     -0.401150
  H      -4.645795     -1.206256     -1.195326
  H      -5.525063     -0.438824      1.040345
  H      -5.231816     -2.188022      1.004167
  H      -3.343373     -0.052526      2.133146
  H      -4.307145     -1.153777      3.114396
  H      -1.987641     -2.023369      4.147191
  H      -1.241353      0.240065      2.302061
  H      -1.712807      0.292562      4.002994
  H       0.892709      0.650124      3.377103
  H       0.527068     -0.492305      4.688372
  H       0.926868     -1.217024      1.729666
  H       1.890472     -1.830810      3.089609
  H       0.021288     -3.052060      3.993064
  H      -0.229797     -3.321278      2.267750
  H      -1.227053     -2.766299      0.566165
  H      -1.438938     -1.020471      0.718879
  H     -10.118163      0.603771      5.424740
  H     -10.527599      0.175958      3.749286
  H     -11.771528      0.105481      5.014815
  H     -10.577556     -1.780214      6.133706
  H     -10.949946     -2.215908      4.461989
  H      -8.244162     -1.166072      5.468925
  H      -8.641946     -1.512097      3.767678
  H      -9.731709     -3.901962      6.494403
  H      -8.341278     -2.942688      7.054495
  H      -6.852866     -4.754924      6.911903
  H      -8.335986     -5.616889      7.300790
  H      -7.228251     -6.747850      5.422250
  H      -8.720563     -6.019469      4.845209
  H      -7.234248     -6.418087      2.564961
  H      -9.558427     -6.156583      2.659820
  H      -9.414714     -4.493927      3.270099
  H      -9.164313     -5.419774      0.356438
  H     -10.175405     -4.107392      0.994347
  H      -8.160527     -2.777794      1.552133
  H      -7.806251     -3.391044     -0.074936
  H      -6.019710     -3.909025      1.917732
  H      -6.452483     -5.197315      0.796398
  H      -6.402317     -3.208619      5.228446
  H      -6.957763     -2.867392      3.572378
  H      -3.039128    -11.218124      8.243939
  H      -1.608549    -11.062859      9.283981
  H      -1.461076    -10.825139      7.530509
  H      -3.043123     -9.006124      9.458211
  H      -1.466583     -8.613160      8.767119
  H      -2.422792     -8.734756      6.459673
  H      -4.012539     -9.137739      7.121673
  H      -4.513607     -7.441088      9.202107
  H      -5.499924     -7.131883      7.756309
  H      -3.914713     -5.161454      9.468307
  H      -5.583383     -5.061554      8.919979
  H      -4.803299     -4.783509      6.567702
  H      -4.254025     -3.461541      7.590007
  H      -2.036495     -2.805197      6.983450
  H      -1.740363     -4.385467      9.578223
  H      -2.706950     -2.930892      9.311460
  H      -0.769277     -1.550182      9.532010
  H       0.001322     -2.982275     10.210192
  H       1.441475     -2.850033      8.299368
  H       0.304453     -1.787163      7.459947
  H       0.151539     -4.837447      7.654002
  H       0.068138     -3.824421      6.193542
  H      -2.004149     -6.128198      8.579034
  H      -1.453332     -6.683953      7.013969
  N      -4.232869     -2.434025      5.060760
  H      -3.563573     -1.988356      5.693597
  H      -5.052383     -1.830509      4.965577
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661802-QHZO/orca E -6291.762483596293
  N      -3.180305     -3.480535      2.411070
  C      -3.177850     -4.491463      1.343251
  C      -2.425760     -5.707649      1.838815
  N      -3.041762     -6.119307      3.118822
  C      -4.211374     -6.999886      2.931358
  C      -5.170648     -6.738133      4.072838
  N      -5.474769     -5.294838      4.136955
  Mo     -3.880454     -4.122254      4.167469
  N      -2.598284     -4.828345      5.474985
  C      -1.470418     -5.520200      4.834346
  C      -2.050143     -6.689763      4.057389
  H      -0.720211     -5.857679      5.557734
  H      -0.951581     -4.839974      4.143608
  H      -2.570765     -7.359053      4.754267
  H      -1.283237     -7.265926      3.512814
  H      -6.080791     -7.333133      3.920642
  H      -4.720776     -7.057060      5.032708
  H      -4.694980     -6.738591      1.980004
  H      -3.903047     -8.058617      2.883742
  H      -2.746143     -4.100541      0.417914
  H      -4.210685     -4.773763      1.081238
  H      -1.378177     -5.438174      2.031175
  H      -2.442529     -6.539154      1.113248
  C      -0.816379     -1.175907     -3.516910
  C      -1.437247     -0.934761     -2.142514
  C      -2.288996     -2.133003     -1.695947
  N      -2.944752     -2.046405     -0.391377
  C      -3.995889     -1.040752     -0.310936
  C      -4.744704     -1.191417      1.006581
  C      -3.777320     -1.060642      2.178753
  C      -2.632743     -2.096457      2.120557
  C      -1.532136     -1.767333      3.181384
  C      -1.099328     -0.277237      3.275776
  C       0.398431     -0.312537      3.603881
  C       0.892773     -1.503048      2.777839
  C      -0.195085     -2.557073      3.027084
  C      -2.000511     -1.976046      0.714354
  C     -10.692069     -0.068099      4.759907
  C     -10.329300     -1.522385      5.053041
  C      -8.853367     -1.802649      4.781191
  N      -8.488342     -3.206441      4.928832
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  C      -7.714081     -5.777217      5.229145
  C      -6.946737     -4.980471      4.132911
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  C      -7.998891     -3.704639      0.958300
  C      -6.858007     -4.533416      1.562164
  C      -7.139582     -3.484075      4.449135
  C      -2.093765    -10.650592      8.407518
  C      -2.390500     -9.161872      8.576451
  C      -3.076397     -8.579915      7.331683
  N      -3.438372     -7.165282      7.364785
  C      -4.557542     -6.865031      8.268514
  C      -4.573392     -5.373929      8.611626
  C      -4.134828     -4.549820      7.404909
  C      -2.669555     -4.846076      6.971626
  C      -1.728506     -3.734465      7.511442
  C      -1.788459     -3.449846      9.028002
  C      -0.541033     -2.581148      9.324839
  C       0.369530     -2.706667      8.075706
  C      -0.217105     -3.871102      7.266557
  C      -2.317127     -6.251222      7.528995
  H      -0.208968     -0.319762     -3.841539
  H      -1.593278     -1.342559     -4.278768
  H      -0.165167     -2.063632     -3.508091
  H      -2.060492     -0.026599     -2.170900
  H      -0.640536     -0.747453     -1.404511
  H      -3.076452     -2.312088     -2.447833
  H      -1.652111     -3.036706     -1.685604
  H      -3.593463     -0.004026     -0.378808
  H      -4.671800     -1.183591     -1.168301
  H      -5.528619     -0.422280      1.078531
  H      -5.242989     -2.172303      1.030546
  H      -3.336862     -0.051766      2.157723
  H      -4.299263     -1.155064      3.137962
  H      -1.972961     -2.037730      4.148493
  H      -1.234846      0.233722      2.309935
  H      -1.692265      0.278878      4.015102
  H       0.909320      0.631688      3.369831
  H       0.550671     -0.517204      4.677493
  H       0.921524     -1.225909      1.711232
  H       1.896878     -1.850312      3.058344
  H       0.031600     -3.070661      3.973141
  H      -0.234780     -3.330496      2.248423
  H      -1.238218     -2.754208      0.555292
  H      -1.453700     -1.010923      0.722517
  H     -10.100458      0.622565      5.379963
  H     -10.503689      0.185153      3.705405
  H     -11.753446      0.126400      4.965832
  H     -10.570836     -1.755945      6.101639
  H     -10.935594     -2.200556      4.430499
  H      -8.231828     -1.154268      5.446681
  H      -8.621887     -1.504825      3.744565
  H      -9.731765     -3.884479      6.474940
  H      -8.343588     -2.923596      7.037865
  H      -6.854056     -4.735043      6.907990
  H      -8.338304     -5.594482      7.298285
  H      -7.222153     -6.736714      5.430665
  H      -8.715812     -6.016657      4.845996
  H      -7.230655     -6.422702      2.567255
  H      -9.554336     -6.162359      2.659663
  H      -9.412156     -4.499394      3.269293
  H      -9.164824     -5.426701      0.356001
  H     -10.173120     -4.112479      0.994475
  H      -8.155354     -2.784549      1.546500
  H      -7.804806     -3.401194     -0.080187
  H      -6.015402     -3.918325      1.910099
  H      -6.453022     -5.208906      0.792786
  H      -6.395537     -3.205812      5.219128
  H      -6.943655     -2.868170      3.559379
  H      -3.020264    -11.224902      8.254607
  H      -1.587395    -11.063653      9.290705
  H      -1.444865    -10.830167      7.536251
  H      -3.026789     -9.009781      9.462767
  H      -1.452458     -8.615142      8.767546
  H      -2.412918     -8.742194      6.462644
  H      -4.000064     -9.149766      7.127765
  H      -4.508913     -7.455757      9.204367
  H      -5.494739     -7.150030      7.757565
  H      -3.917355     -5.173761      9.470987
  H      -5.586404     -5.079861      8.922265
  H      -4.805456     -4.799260      6.569414
  H      -4.262659     -3.475355      7.592430
  H      -2.049263     -2.809009      6.996044
  H      -1.722818     -4.397541      9.582569
  H      -2.724813     -2.962678      9.330786
  H      -0.816959     -1.533295      9.505919
  H      -0.031033     -2.933598     10.231468
  H       1.426637     -2.857772      8.331755
  H       0.313271     -1.786578      7.472929
  H       0.145923     -4.834862      7.662810
  H       0.062328     -3.817402      6.206072
  H      -2.003719     -6.134464      8.585166
  H      -1.449250     -6.687320      7.020564
  N      -4.225615     -2.437194      5.069458
  H      -3.550252     -1.990177      5.694869
  H      -5.050876     -1.839455      4.989011
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661802-QHZO/orca E -6291.762508033580
  N      -3.182130     -3.480468      2.412736
  C      -3.172504     -4.489474      1.343658
  C      -2.424227     -5.707651      1.839917
  N      -3.042439     -6.121391      3.118259
  C      -4.214399     -6.997726      2.927033
  C      -5.174272     -6.736292      4.067901
  N      -5.473362     -5.292442      4.133424
  Mo     -3.876033     -4.124149      4.170959
  N      -2.594726     -4.835980      5.476155
  C      -1.469111     -5.528710      4.833262
  C      -2.052387     -6.696257      4.055712
  H      -0.717488     -5.867284      5.554476
  H      -0.950453     -4.848532      4.142364
  H      -2.575193     -7.364399      4.752056
  H      -1.287344     -7.273814      3.509949
  H      -6.086040     -7.328322      3.912775
  H      -4.727261     -7.060059      5.027520
  H      -4.696071     -6.730674      1.976341
  H      -3.909662     -8.057361      2.876056
  H      -2.731082     -4.099221      0.422800
  H      -4.203743     -4.769027      1.072097
  H      -1.376663     -5.440272      2.034923
  H      -2.441101     -6.537767      1.112764
  C      -0.843268     -1.191335     -3.522401
  C      -1.452624     -0.945996     -2.143569
  C      -2.308370     -2.138869     -1.690388
  N      -2.957807     -2.045706     -0.383263
  C      -4.007799     -1.038822     -0.302493
  C      -4.752755     -1.186198      1.017377
  C      -3.782346     -1.058207      2.187383
  C      -2.637945     -2.094078      2.126018
  C      -1.536528     -1.764627      3.185728
  C      -1.100080     -0.275336      3.276481
  C       0.397641     -0.313199      3.604714
  C       0.889301     -1.507591      2.782636
  C      -0.201190     -2.558192      3.034774
  C      -2.009510     -1.969516      0.718354
  C     -10.682834     -0.056689      4.738977
  C     -10.321905     -1.510401      5.037598
  C      -8.844816     -1.791634      4.773654
  N      -8.482112     -3.195626      4.923131
  C      -8.659187     -3.686431      6.296148
  C      -7.851246     -4.971067      6.520815
  C      -7.711400     -5.769034      5.227862
  C      -6.944203     -4.974214      4.130004
  C      -7.483724     -5.355571      2.710037
  C      -9.022107     -5.198609      2.519592
  C      -9.203168     -4.612423      1.112047
  C      -7.987936     -3.693620      0.957814
  C      -6.851166     -4.529179      1.560015
  C      -7.133848     -3.477017      4.444997
  C      -2.064103    -10.654532      8.415708
  C      -2.368515     -9.166895      8.579910
  C      -3.057240     -8.591748      7.333575
  N      -3.427599     -7.179137      7.364171
  C      -4.551012     -6.885037      8.264387
  C      -4.574760     -5.394278      8.607834
  C      -4.137387     -4.567130      7.402745
  C      -2.669110     -4.856387      6.972739
  C      -1.734171     -3.740053      7.513431
  C      -1.803593     -3.446620      9.027350
  C      -0.568247     -2.561396      9.320715
  C       0.364565     -2.712163      8.090093
  C      -0.220901     -3.877156      7.279579
  C      -2.312118     -6.259084      7.532524
  H      -0.232378     -0.339369     -3.851478
  H      -1.626710     -1.352763     -4.278677
  H      -0.198115     -2.083511     -3.518082
  H      -2.070410     -0.033974     -2.167403
  H      -0.649294     -0.763725     -1.411476
  H      -3.100249     -2.315544     -2.438141
  H      -1.676097     -3.045904     -1.681172
  H      -3.604447     -0.002686     -0.374303
  H      -4.686564     -1.183019     -1.157356
  H      -5.534378     -0.414864      1.091558
  H      -5.254130     -2.165361      1.043185
  H      -3.340279     -0.050028      2.166752
  H      -4.303443     -1.151766      3.147097
  H      -1.977501     -2.031468      4.153854
  H      -1.234008      0.232854      2.308954
  H      -1.691763      0.284480      4.013998
  H       0.910879      0.628954      3.367437
  H       0.549445     -0.514508      4.679041
  H       0.918599     -1.233651      1.715173
  H       1.892536     -1.856441      3.064231
  H       0.023308     -3.069139      3.982766
  H      -0.241852     -3.334229      2.258666
  H      -1.241912     -2.741689      0.556231
  H      -1.468639     -1.000970      0.725835
  H     -10.093602      0.635501      5.359614
  H     -10.489740      0.193262      3.684551
  H     -11.745019      0.138840      4.939744
  H     -10.569306     -1.741549      6.085418
  H     -10.925054     -2.189719      4.413224
  H      -8.225873     -1.143834      5.442165
  H      -8.607762     -1.494377      3.738154
  H      -9.730207     -3.873778      6.466088
  H      -8.343715     -2.912674      7.032690
  H      -6.851743     -4.722036      6.903875
  H      -8.335748     -5.581402      7.296380
  H      -7.217749     -6.727162      5.432160
  H      -8.712699     -6.011229      4.845062
  H      -7.230784     -6.416811      2.565100
  H      -9.552742     -6.151837      2.649502
  H      -9.409720     -4.491796      3.266614
  H      -9.161012     -5.408760      0.350426
  H     -10.164062     -4.092059      0.991908
  H      -8.139976     -2.774334      1.548348
  H      -7.792280     -3.388529     -0.079883
  H      -6.005265     -3.919273      1.908966
  H      -6.450112     -5.206288      0.790048
  H      -6.389224     -3.200183      5.214895
  H      -6.935816     -2.862898      3.554327
  H      -2.987619    -11.234175      8.264892
  H      -1.555302    -11.062044      9.300082
  H      -1.414449    -10.833582      7.544871
  H      -3.005915     -9.015130      9.465522
  H      -1.433346     -8.614733      8.769487
  H      -2.392641     -8.751949      6.464990
  H      -3.977594     -9.167115      7.130205
  H      -4.502195     -7.475520      9.200422
  H      -5.485479     -7.174941      7.751030
  H      -3.921318     -5.191130      9.468561
  H      -5.589646     -5.104745      8.916618
  H      -4.805576     -4.817705      6.565463
  H      -4.269977     -3.493423      7.591318
  H      -2.053029     -2.818430      6.990170
  H      -1.725873     -4.390466      9.587617
  H      -2.746194     -2.969073      9.325803
  H      -0.856950     -1.511462      9.467451
  H      -0.071471     -2.883347     10.245837
  H       1.413864     -2.877078      8.368730
  H       0.335993     -1.796570      7.478720
  H       0.137813     -4.840470      7.680549
  H       0.065960     -3.827732      6.220758
  H      -2.003449     -6.140083      8.590015
  H      -1.439968     -6.691336      7.028406
  N      -4.216515     -2.442644      5.079855
  H      -3.533236     -1.994165      5.695502
  H      -5.046120     -1.849308      5.013958
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661802-QHZO/orca E -6291.762533238821
  N      -3.178839     -3.481187      2.422224
  C      -3.161514     -4.489807      1.353199
  C      -2.418737     -5.709844      1.852762
  N      -3.038340     -6.122780      3.130602
  C      -4.212949     -6.995528      2.939930
  C      -5.171260     -6.729684      4.081560
  N      -5.466942     -5.285086      4.141503
  Mo     -3.864654     -4.123808      4.184112
  N      -2.585127     -4.842077      5.488038
  C      -1.461637     -5.537161      4.844774
  C      -2.048569     -6.701873      4.065889
  H      -0.710863     -5.878392      5.565738
  H      -0.940164     -4.857538      4.155308
  H      -2.572232     -7.369658      4.761928
  H      -1.285708     -7.280304      3.518034
  H      -6.084097     -7.321069      3.930366
  H      -4.722677     -7.051137      5.041305
  H      -4.694405     -6.726514      1.989701
  H      -3.911665     -8.056159      2.889131
  H      -2.707192     -4.103224      0.437551
  H      -4.190605     -4.765952      1.069924
  H      -1.370674     -5.445487      2.049201
  H      -2.436776     -6.539763      1.125392
  C      -0.912024     -1.181063     -3.530035
  C      -1.498191     -0.939258     -2.140516
  C      -2.354483     -2.128991     -1.680060
  N      -2.988298     -2.035153     -0.365473
  C      -4.038206     -1.029009     -0.272948
  C      -4.769749     -1.179604      1.053935
  C      -3.788137     -1.056982      2.215243
  C      -2.642775     -2.090777      2.138571
  C      -1.533997     -1.764405      3.191040
  C      -1.091558     -0.276651      3.281313
  C       0.409031     -0.320288      3.596196
  C       0.889197     -1.515907      2.769088
  C      -0.202651     -2.562757      3.030556
  C      -2.028358     -1.954977      0.725532
  C     -10.668686     -0.033334      4.662162
  C     -10.311734     -1.484453      4.978194
  C      -8.832116     -1.768971      4.732621
  N      -8.473093     -3.171956      4.897684
  C      -8.661326     -3.649802      6.274022
  C      -7.852023     -4.929464      6.518976
  C      -7.706303     -5.745280      5.237798
  C      -6.936848     -4.963872      4.131654
  C      -7.474653     -5.361089      2.715405
  C      -9.012559     -5.203750      2.520378
  C      -9.190085     -4.627831      1.107899
  C      -7.971204     -3.714962      0.946602
  C      -6.838219     -4.549675      1.556711
  C      -7.123996     -3.462743      4.428789
  C      -2.044579    -10.669785      8.408744
  C      -2.356134     -9.183922      8.575794
  C      -3.039736     -8.607724      7.327192
  N      -3.416587     -7.196675      7.360020
  C      -4.547105     -6.910480      8.254117
  C      -4.577429     -5.421800      8.606350
  C      -4.135558     -4.584897      7.409473
  C      -2.664775     -4.869382      6.983950
  C      -1.732442     -3.753266      7.529938
  C      -1.800009     -3.462547      9.042789
  C      -0.589966     -2.540173      9.319426
  C       0.369898     -2.726747      8.112840
  C      -0.218589     -3.889450      7.298794
  C      -2.305939     -6.272622      7.539531
  H      -0.299644     -0.331881     -3.863602
  H      -1.708278     -1.332027     -4.275053
  H      -0.273864     -2.078239     -3.540726
  H      -2.110268     -0.023095     -2.149579
  H      -0.682258     -0.766520     -1.420098
  H      -3.156088     -2.299928     -2.418683
  H      -1.726639     -3.039289     -1.680694
  H      -3.636017      0.007448     -0.347387
  H      -4.725788     -1.172142     -1.120922
  H      -5.549917     -0.407783      1.138810
  H      -5.272128     -2.158296      1.080953
  H      -3.346039     -0.048763      2.195401
  H      -4.301327     -1.153911      3.178926
  H      -1.969454     -2.031119      4.161794
  H      -1.232314      0.234344      2.316263
  H      -1.674396      0.283645      4.025494
  H       0.923477      0.620184      3.354761
  H       0.569659     -0.522793      4.669057
  H       0.909214     -1.241451      1.701486
  H       1.893856     -1.868275      3.041128
  H       0.027113     -3.073835      3.977348
  H      -0.251729     -3.339156      2.255084
  H      -1.253725     -2.717646      0.552168
  H      -1.496759     -0.981298      0.732054
  H     -10.085326      0.664494      5.282091
  H     -10.464668      0.206180      3.607344
  H     -11.732761      0.164726      4.850202
  H     -10.571172     -1.705918      6.025267
  H     -10.908351     -2.169058      4.353261
  H      -8.219494     -1.116299      5.402256
  H      -8.583788     -1.480508      3.697297
  H      -9.733388     -3.838394      6.436570
  H      -8.354304     -2.868092      7.005594
  H      -6.854091     -4.672751      6.901450
  H      -8.337856     -5.529638      7.301633
  H      -7.210187     -6.698952      5.457121
  H      -8.705712     -5.995763      4.855085
  H      -7.223520     -6.424428      2.583502
  H      -9.544129     -6.155749      2.655585
  H      -9.401235     -4.491311      3.261388
  H      -9.150366     -5.430544      0.352844
  H     -10.148960     -4.104888      0.982643
  H      -8.119576     -2.789877      1.528917
  H      -7.773619     -3.419606     -0.093533
  H      -5.989396     -3.941030      1.900067
  H      -6.440812     -5.236623      0.793554
  H      -6.381473     -3.180879      5.198695
  H      -6.919854     -2.859350      3.532145
  H      -2.964769    -11.252886      8.250904
  H      -1.539114    -11.077796      9.294840
  H      -1.389125    -10.843541      7.541137
  H      -2.999508     -9.037530      9.458034
  H      -1.424368     -8.628528      8.772651
  H      -2.369121     -8.762180      6.462160
  H      -3.956344     -9.186256      7.116139
  H      -4.502738     -7.506036      9.187193
  H      -5.477391     -7.200562      7.733324
  H      -3.928945     -5.222230      9.471634
  H      -5.594705     -5.137070      8.911665
  H      -4.799789     -4.828596      6.567019
  H      -4.269592     -3.512805      7.605846
  H      -2.052245     -2.830572      7.008823
  H      -1.684466     -4.403973      9.601681
  H      -2.753145     -3.014157      9.352654
  H      -0.905709     -1.491249      9.407234
  H      -0.107318     -2.803830     10.270017
  H       1.407441     -2.913768      8.420028
  H       0.381201     -1.817054      7.492426
  H       0.137275     -4.854486      7.697890
  H       0.070457     -3.838864      6.240618
  H      -2.004564     -6.156680      8.599570
  H      -1.428625     -6.698759      7.039088
  N      -4.197175     -2.444850      5.101180
  H      -3.503220     -1.994838      5.703603
  H      -5.031091     -1.855996      5.054057
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661802-QHZO/orca E -6291.762559873768
  N      -3.176067     -3.485553      2.426643
  C      -3.152623     -4.493869      1.357624
  C      -2.414619     -5.714805      1.861599
  N      -3.037208     -6.126681      3.138065
  C      -4.213066     -6.997151      2.945641
  C      -5.172523     -6.728189      4.086350
  N      -5.465094     -5.282966      4.143573
  Mo     -3.858938     -4.127062      4.190226
  N      -2.580923     -4.848960      5.494214
  C      -1.458873     -5.547400      4.852901
  C      -2.048734     -6.709412      4.072609
  H      -0.710755     -5.892044      5.575236
  H      -0.932754     -4.868878      4.165616
  H      -2.573643     -7.376629      4.768342
  H      -1.287411     -7.289045      3.523983
  H      -6.085951     -7.318506      3.935681
  H      -4.724729     -7.049539      5.046501
  H      -4.693257     -6.726511      1.995244
  H      -3.913753     -8.058305      2.895091
  H      -2.686675     -4.110778      0.446557
  H      -4.179677     -4.767307      1.064356
  H      -1.366650     -5.451947      2.060612
  H      -2.431544     -6.544994      1.134466
  C      -0.948828     -1.172559     -3.535324
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  N      -3.002563     -2.030937     -0.357437
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  C      -3.793703     -1.060395      2.228013
  C      -2.646930     -2.091825      2.144485
  C      -1.536249     -1.764911      3.194103
  C      -1.090363     -0.277942      3.281830
  C       0.411317     -0.324576      3.591654
  C       0.886325     -1.523138      2.765831
  C      -0.207317     -2.566750      3.032296
  C      -2.037908     -1.950354      0.729214
  C     -10.664182     -0.026185      4.634827
  C     -10.308203     -1.477052      4.953425
  C      -8.826163     -1.760085      4.720590
  N      -8.467856     -3.162635      4.889305
  C      -8.662905     -3.638694      6.265223
  C      -7.854643     -4.917633      6.515833
  C      -7.706945     -5.737262      5.237043
  C      -6.934350     -4.959048      4.130214
  C      -7.470863     -5.357960      2.713328
  C      -9.007873     -5.196062      2.514074
  C      -9.180206     -4.621774      1.100125
  C      -7.957064     -3.714913      0.938435
  C      -6.828703     -4.552501      1.553216
  C      -7.118960     -3.456881      4.423742
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  C      -2.347615     -9.189958      8.575820
  C      -3.029327     -8.612882      7.326678
  N      -3.410427     -7.202886      7.361272
  C      -4.545292     -6.920547      8.251283
  C      -4.579723     -5.432532      8.606426
  C      -4.134459     -4.591032      7.413657
  C      -2.662869     -4.874771      6.990078
  C      -1.729643     -3.758821      7.534480
  C      -1.799535     -3.457146      9.043709
  C      -0.603816     -2.513850      9.304202
  C       0.381469     -2.743737      8.125061
  C      -0.215493     -3.902186      7.308575
  C      -2.303001     -6.276003      7.547178
  H      -0.332776     -0.326003     -3.868822
  H      -1.754793     -1.310330     -4.272405
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  H      -2.122997     -0.017034     -2.132089
  H      -0.691659     -0.775728     -1.425178
  H      -3.182969     -2.289544     -2.409732
  H      -1.752592     -3.037847     -1.682646
  H      -3.649490      0.011807     -0.332398
  H      -4.742583     -1.165278     -1.104943
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  H      -5.281894     -2.157435      1.094537
  H      -3.351971     -0.051870      2.209860
  H      -4.304246     -1.159432      3.192892
  H      -1.970573     -2.029141      4.166028
  H      -1.233550      0.233432      2.317364
  H      -1.668842      0.283977      4.028198
  H       0.926860      0.614251      3.346097
  H       0.575393     -0.524820      4.664354
  H       0.904526     -1.251260      1.697515
  H       1.890889     -1.877182      3.036110
  H       0.022816     -3.076485      3.979835
  H      -0.259981     -3.344663      2.258531
  H      -1.260710     -2.709544      0.552157
  H      -1.508930     -0.975300      0.735623
  H     -10.087103      0.672232      5.259941
  H     -10.451120      0.213622      3.581861
  H     -11.730111      0.170595      4.813496
  H     -10.577075     -1.699423      5.997948
  H     -10.898431     -2.161962      4.322784
  H      -8.219821     -1.106425      5.394844
  H      -8.569637     -1.471973      3.687201
  H      -9.735699     -3.827697      6.422747
  H      -8.359882     -2.856017      6.997335
  H      -6.857135     -4.660172      6.899068
  H      -8.342242     -5.515035      7.299506
  H      -7.211461     -6.690433      5.459969
  H      -8.705659     -5.988627      4.853083
  H      -7.223826     -6.422547      2.584885
  H      -9.542176     -6.146638      2.648453
  H      -9.396555     -4.481719      3.253122
  H      -9.142649     -5.426507      0.347109
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  H      -8.102105     -2.787189      1.517301
  H      -7.756496     -3.423786     -0.102382
  H      -5.977946     -3.947081      1.897211
  H      -6.432827     -5.243352      0.792774
  H      -6.376361     -3.174858      5.193391
  H      -6.912421     -2.856330      3.525989
  H      -2.946517    -11.260556      8.242329
  H      -1.524995    -11.082647      9.291364
  H      -1.370366    -10.842272      7.538921
  H      -2.994271     -9.049014      9.456541
  H      -1.418684     -8.631458      8.777266
  H      -2.355804     -8.763151      6.463119
  H      -3.943667     -9.193449      7.111689
  H      -4.503724     -7.517791      9.183463
  H      -5.472893     -7.211542      7.726387
  H      -3.934735     -5.234157      9.474510
  H      -5.598617     -5.150327      8.908529
  H      -4.796908     -4.830297      6.568699
  H      -4.268661     -3.519812      7.614222
  H      -2.045672     -2.837704      7.007856
  H      -1.666611     -4.390082      9.613657
  H      -2.757875     -3.019200      9.352755
  H      -0.932637     -1.465618      9.335728
  H      -0.139277     -2.726771     10.276307
  H       1.404031     -2.958012      8.463212
  H       0.439850     -1.842306      7.495542
  H       0.132075     -4.869906      7.707961
  H       0.076962     -3.853434      6.251381
  H      -2.007762     -6.157965      8.608855
  H      -1.421545     -6.699320      7.051513
  N      -4.188866     -2.448978      5.111312
  H      -3.493735     -2.002486      5.715056
  H      -5.023835     -1.861162      5.070628
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661802-QHZO/orca E -6291.762588488558
  N      -3.170650     -3.484529      2.428618
  C      -3.149006     -4.491777      1.358426
  C      -2.410579     -5.712378      1.862386
  N      -3.033288     -6.124681      3.138402
  C      -4.208062     -6.996817      2.945139
  C      -5.168826     -6.727689      4.085216
  N      -5.462486     -5.282399      4.143256
  Mo     -3.856388     -4.126791      4.190886
  N      -2.580101     -4.850669      5.495517
  C      -1.456074     -5.547458      4.855634
  C      -2.044475     -6.708090      4.072486
  H      -0.710039     -5.894253      5.579095
  H      -0.928248     -4.867346      4.171106
  H      -2.568645     -7.377289      4.766871
  H      -1.282411     -7.286214      3.523373
  H      -6.081845     -7.318315      3.934375
  H      -4.721039     -7.048494      5.045452
  H      -4.688150     -6.727875      1.994165
  H      -3.906995     -8.057422      2.895709
  H      -2.682410     -4.108522      0.447492
  H      -4.176068     -4.765013      1.065507
  H      -1.362837     -5.448538      2.061567
  H      -2.426113     -6.542463      1.135036
  C      -0.963039     -1.169002     -3.541438
  C      -1.524537     -0.938000     -2.139986
  C      -2.379051     -2.127754     -1.676008
  N      -3.003808     -2.034892     -0.357211
  C      -4.055904     -1.031293     -0.258576
  C      -4.781072     -1.185222      1.071467
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  C      -1.532594     -1.759779      3.191654
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  C       0.415200     -0.318558      3.583363
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  C      -2.037829     -1.950857      0.727867
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  N      -8.465892     -3.165808      4.891233
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  C      -7.467557     -5.355486      2.710036
  C      -9.003891     -5.189396      2.508766
  C      -9.172800     -4.616620      1.093743
  C      -7.947762     -3.712396      0.933092
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  C      -7.117067     -3.457939      4.424946
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  C      -4.580300     -5.426107      8.610096
  C      -4.133350     -4.587958      7.415540
  C      -2.662684     -4.875002      6.992085
  C      -1.728228     -3.761166      7.538320
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  C      -0.606112     -2.512134      9.303973
  C       0.387004     -2.752043      8.133585
  C      -0.214549     -3.902899      7.308131
  C      -2.306087     -6.276439      7.550861
  H      -0.349157     -0.321165     -3.875718
  H      -1.772654     -1.305270     -4.274789
  H      -0.332551     -2.071141     -3.572482
  H      -2.132145     -0.018883     -2.129550
  H      -0.695708     -0.776045     -1.431799
  H      -3.186679     -2.295484     -2.408755
  H      -1.752664     -3.039043     -1.683947
  H      -3.656310      0.006096     -0.333977
  H      -4.747178     -1.175070     -1.103423
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  H      -5.281015     -2.165122      1.098403
  H      -3.354622     -0.051499      2.205138
  H      -4.301161     -1.158523      3.194040
  H      -1.965928     -2.020942      4.164753
  H      -1.231398      0.237282      2.309789
  H      -1.664155      0.290933      4.021026
  H       0.930316      0.619837      3.335204
  H       0.580452     -0.516392      4.656235
  H       0.907881     -1.250044      1.690967
  H       1.894261     -1.872331      3.030840
  H       0.027019     -3.070563      3.977387
  H      -0.258000     -3.340871      2.256938
  H      -1.260992     -2.711006      0.553336
  H      -1.508989     -0.975754      0.730146
  H     -10.092942      0.664783      5.272542
  H     -10.452135      0.213072      3.591614
  H     -11.734014      0.162310      4.819933
  H     -10.579598     -1.710626      5.999148
  H     -10.897939     -2.166816      4.321857
  H      -8.222593     -1.109617      5.400140
  H      -8.569675     -1.473283      3.691614
  H      -9.733114     -3.832904      6.423781
  H      -8.356882     -2.862427      6.999523
  H      -6.855154     -4.669027      6.898094
  H      -8.341443     -5.522984      7.295985
  H      -7.212698     -6.694861      5.452280
  H      -8.705243     -5.988094      4.847584
  H      -7.223527     -6.420689      2.581355
  H      -9.541236     -6.138138      2.643794
  H      -9.391116     -4.472482      3.246126
  H      -9.135439     -5.422555      0.341970
  H     -10.127936     -4.088250      0.963016
  H      -8.092284     -2.783408      1.510189
  H      -7.744746     -3.423090     -0.107853
  H      -5.970987     -3.946694      1.896637
  H      -6.425336     -5.242646      0.791653
  H      -6.374274     -3.176503      5.194656
  H      -6.911256     -2.855396      3.528558
  H      -2.961885    -11.261394      8.239103
  H      -1.542178    -11.088376      9.291301
  H      -1.383836    -10.843365      7.539823
  H      -3.008113     -9.052853      9.459751
  H      -1.431100     -8.635839      8.783586
  H      -2.365496     -8.762571      6.467414
  H      -3.955289     -9.189216      7.114152
  H      -4.506942     -7.510564      9.191270
  H      -5.477937     -7.205033      7.735036
  H      -3.935019     -5.227560      9.477893
  H      -5.598777     -5.141479      8.911286
  H      -4.796285     -4.828081      6.571373
  H      -4.266572     -3.516189      7.613860
  H      -2.046354     -2.837356      7.017349
  H      -1.655203     -4.394488      9.619673
  H      -2.755717     -3.031245      9.359808
  H      -0.941604     -1.465556      9.317636
  H      -0.146387     -2.707414     10.282097
  H       1.403080     -2.980483      8.482068
  H       0.464546     -1.849919      7.507428
  H       0.132849     -4.874589      7.697616
  H       0.075097     -3.844185      6.250858
  H      -2.010919     -6.156452      8.612310
  H      -1.425567     -6.702746      7.056181
  N      -4.187312     -2.448733      5.112396
  H      -3.492366     -2.000827      5.715346
  H      -5.022966     -1.861762      5.072450
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661802-QHZO/orca E -6291.762605491749
  N      -3.170080     -3.483464      2.428212
  C      -3.148040     -4.490352      1.357370
  C      -2.408624     -5.710550      1.861100
  N      -3.031843     -6.123469      3.136561
  C      -4.206426     -6.996035      2.942153
  C      -5.166479     -6.729055      4.082912
  N      -5.461294     -5.283859      4.143643
  Mo     -3.855971     -4.127130      4.189990
  N      -2.579226     -4.851354      5.493817
  C      -1.454597     -5.547386      4.854073
  C      -2.043435     -6.707678      4.070724
  H      -0.708956     -5.894870      5.577465
  H      -0.927103     -4.866902      4.169786
  H      -2.568135     -7.376650      4.764884
  H      -1.281863     -7.286461      3.521592
  H      -6.079453     -7.319744      3.931556
  H      -4.718047     -7.050822      5.042513
  H      -4.686932     -6.726368      1.991576
  H      -3.904642     -8.056278      2.891333
  H      -2.681919     -4.106137      0.446570
  H      -4.174814     -4.764200      1.064620
  H      -1.361322     -5.445448      2.060809
  H      -2.422732     -6.540612      1.133660
  C      -0.957908     -1.166044     -3.540747
  C      -1.518684     -0.937426     -2.138692
  C      -2.374653     -2.127037     -1.676949
  N      -3.001536     -2.034796     -0.359075
  C      -4.053698     -1.031180     -0.262125
  C      -4.780372     -1.184073      1.067280
  C      -3.793977     -1.059760      2.224229
  C      -2.644845     -2.088101      2.142905
  C      -1.533601     -1.755941      3.190448
  C      -1.089813     -0.268044      3.270439
  C       0.412190     -0.311426      3.579460
  C       0.888437     -1.513663      2.759814
  C      -0.204112     -2.557152      3.030974
  C      -2.036780     -1.950888      0.726945
  C     -10.669240     -0.037808      4.647733
  C     -10.310249     -1.489122      4.960197
  C      -8.827406     -1.768293      4.726890
  N      -8.464868     -3.169948      4.894336
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  C      -6.931090     -4.962232      4.129715
  C      -7.467481     -5.357470      2.711620
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  C      -9.173871     -4.618054      1.097156
  C      -7.949459     -3.713027      0.936600
  C      -6.822948     -4.551450      1.553481
  C      -7.116292     -3.461128      4.426881
  C      -2.060219    -10.679939      8.405298
  C      -2.372766     -9.195162      8.580992
  C      -3.048721     -8.611136      7.332057
  N      -3.420368     -7.198911      7.368502
  C      -4.549774     -6.909612      8.262771
  C      -4.577198     -5.420027      8.612187
  C      -4.130196     -4.585171      7.415603
  C      -2.660872     -4.875295      6.990684
  C      -1.724891     -3.762806      7.536686
  C      -1.791721     -3.464133      9.046150
  C      -0.609670     -2.502841      9.294471
  C       0.394268     -2.759892      8.136682
  C      -0.211393     -3.906757      7.307036
  C      -2.306871     -6.278156      7.549382
  H      -0.342503     -0.318574     -3.873084
  H      -1.767942     -1.299079     -4.274184
  H      -0.329021     -2.069206     -3.574207
  H      -2.125131     -0.017601     -2.125907
  H      -0.689521     -0.777879     -1.430370
  H      -3.181260     -2.293598     -2.411089
  H      -1.748932     -3.038712     -1.684745
  H      -3.654224      0.006225     -0.337672
  H      -4.743810     -1.175758     -1.107762
  H      -5.560963     -0.413120      1.155695
  H      -5.281199     -2.163429      1.093996
  H      -3.355151     -0.049898      2.201543
  H      -4.301909     -1.156590      3.190639
  H      -1.967690     -2.014928      4.163689
  H      -1.235064      0.239880      2.304459
  H      -1.667955      0.296127      4.015449
  H       0.926213      0.626934      3.329015
  H       0.577192     -0.506057      4.652897
  H       0.907781     -1.247827      1.690053
  H       1.893305     -1.865013      3.032633
  H       0.026761     -3.063671      3.980076
  H      -0.257056     -3.337735      2.260228
  H      -1.261095     -2.712687      0.554613
  H      -1.506710     -0.976498      0.728534
  H     -10.095079      0.659152      5.277112
  H     -10.454869      0.207744      3.596324
  H     -11.735959      0.155510      4.825319
  H     -10.578668     -1.716345      6.003758
  H     -10.899002     -2.172992      4.327077
  H      -8.223245     -1.113043      5.401432
  H      -8.572029     -1.478387      3.693637
  H      -9.729447     -3.836531      6.428925
  H      -8.352045     -2.866318      7.002247
  H      -6.851405     -4.674780      6.898901
  H      -8.337761     -5.527948      7.297497
  H      -7.212172     -6.699063      5.451119
  H      -8.704447     -5.989867      4.848734
  H      -7.223157     -6.422534      2.581832
  H      -9.541588     -6.139553      2.647502
  H      -9.390092     -4.474042      3.249757
  H      -9.136443     -5.423629      0.345007
  H     -10.129348     -4.090161      0.967170
  H      -8.094369     -2.784457      1.514400
  H      -7.746898     -3.422791     -0.104173
  H      -5.972437     -3.946672      1.899343
  H      -6.426097     -5.242159      0.793412
  H      -6.373053     -3.179766      5.196385
  H      -6.911186     -2.857820      3.530784
  H      -2.979228    -11.262153      8.237598
  H      -1.560382    -11.094293      9.291669
  H      -1.399269    -10.847601      7.540705
  H      -3.020621     -9.054870      9.460841
  H      -1.441923     -8.641375      8.786768
  H      -2.374867     -8.764188      6.469312
  H      -3.966610     -9.185328      7.114867
  H      -4.506289     -7.503582      9.197006
  H      -5.480568     -7.198700      7.742531
  H      -3.930621     -5.221418      9.479045
  H      -5.594771     -5.132705      8.913871
  H      -4.794993     -4.825925      6.572988
  H      -4.261614     -3.512774      7.612037
  H      -2.041801     -2.838019      7.016861
  H      -1.642929     -4.391611      9.620884
  H      -2.754314     -3.037534      9.358878
  H      -0.952157     -1.458370      9.282711
  H      -0.157530     -2.674267     10.280496
  H       1.402282     -3.002010      8.499095
  H       0.492955     -1.860676      7.509821
  H       0.133626     -4.880632      7.692931
  H       0.078350     -3.845002      6.249863
  H      -2.008767     -6.158309      8.609870
  H      -1.429125     -6.707911      7.052872
  N      -4.187701     -2.449842      5.111946
  H      -3.495055     -2.003949      5.719087
  H      -5.021072     -1.859886      5.067107
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661802-QHZO/orca E -6291.762618223249
  N      -3.171564     -3.482147      2.424268
  C      -3.153989     -4.489502      1.353549
  C      -2.412397     -5.709395      1.855620
  N      -3.034130     -6.121810      3.132067
  C      -4.208067     -6.995752      2.938111
  C      -5.167554     -6.731405      4.079309
  N      -5.464140     -5.286595      4.142665
  Mo     -3.860535     -4.126816      4.184653
  N      -2.582754     -4.848217      5.488969
  C      -1.457110     -5.543024      4.849487
  C      -2.045316     -6.704491      4.066792
  H      -0.711245     -5.889886      5.572823
  H      -0.931039     -4.862408      4.164348
  H      -2.569772     -7.373144      4.761423
  H      -1.283562     -7.283573      3.518102
  H      -6.080152     -7.322522      3.926615
  H      -4.719207     -7.054147      5.038648
  H      -4.689191     -6.726262      1.987813
  H      -3.905033     -8.055613      2.886411
  H      -2.694047     -4.104290      0.440053
  H      -4.182150     -4.764254      1.066589
  H      -1.365079     -5.443137      2.053610
  H      -2.427046     -6.539891      1.128720
  C      -0.929431     -1.167343     -3.538292
  C      -1.497594     -0.938605     -2.139279
  C      -2.355495     -2.128524     -1.681887
  N      -2.988779     -2.037154     -0.366847
  C      -4.040328     -1.032616     -0.273996
  C      -4.772227     -1.184123      1.052847
  C      -3.790131     -1.059115      2.213458
  C      -2.641888     -2.088750      2.137146
  C      -1.532909     -1.756744      3.187254
  C      -1.091300     -0.268350      3.269275
  C       0.409757     -0.310019      3.582725
  C       0.890006     -1.510939      2.763515
  C      -0.202250     -2.556156      3.029535
  C      -2.028350     -1.955924      0.723266
  C     -10.677465     -0.048398      4.675535
  C     -10.315689     -1.499589      4.984896
  C      -8.834181     -1.777484      4.741829
  N      -8.468844     -3.178842      4.905644
  C      -8.653058     -3.659368      6.280773
  C      -7.847534     -4.943196      6.518353
  C      -7.707020     -5.751369      5.231465
  C      -6.934244     -4.966520      4.130505
  C      -7.471384     -5.357396      2.711798
  C      -9.008166     -5.192208      2.514741
  C      -9.180538     -4.616840      1.101353
  C      -7.958379     -3.708366      0.942403
  C      -6.829498     -4.545795      1.556344
  C      -7.121021     -3.466442      4.432656
  C      -2.068259    -10.675696      8.406197
  C      -2.378574     -9.190406      8.581458
  C      -3.054982     -8.605658      7.332956
  N      -3.423852     -7.192867      7.369353
  C      -4.550710     -6.901033      8.265687
  C      -4.575917     -5.410690      8.612072
  C      -4.131185     -4.579498      7.412422
  C      -2.662630     -4.870283      6.985923
  C      -1.726375     -3.757680      7.530506
  C      -1.794339     -3.457917      9.040355
  C      -0.610888     -2.499307      9.289000
  C       0.397153     -2.762387      8.136183
  C      -0.213143     -3.903048      7.300387
  C      -2.308730     -6.273581      7.545675
  H      -0.312793     -0.319602     -3.867611
  H      -1.735590     -1.301151     -4.275828
  H      -0.299740     -2.070062     -3.568256
  H      -2.104569     -0.019093     -2.129826
  H      -0.672284     -0.778325     -1.426654
  H      -3.158424     -2.295048     -2.420095
  H      -1.729556     -3.040014     -1.686868
  H      -3.640003      0.004557     -0.348255
  H      -4.727110     -1.177191     -1.122326
  H      -5.552631     -0.412586      1.137307
  H      -5.273813     -2.163083      1.078650
  H      -3.351118     -0.049373      2.191429
  H      -4.301240     -1.155745      3.178399
  H      -1.968864     -2.017042      4.159212
  H      -1.234392      0.240125      2.303276
  H      -1.672389      0.294517      4.012975
  H       0.923457      0.629189      3.334862
  H       0.571577     -0.505402      4.656500
  H       0.913123     -1.243991      1.694112
  H       1.894281     -1.861459      3.039603
  H       0.026606     -3.065049      3.977777
  H      -0.252763     -3.334832      2.256661
  H      -1.255936     -2.722075      0.555120
  H      -1.494330     -0.983823      0.725385
  H     -10.099888      0.648436      5.301909
  H     -10.469803      0.198243      3.623036
  H     -11.743191      0.144033      4.859890
  H     -10.576665     -1.727311      6.030239
  H     -10.908259     -2.183725      4.355649
  H      -8.226460     -1.122110      5.413087
  H      -8.585638     -1.486503      3.707202
  H      -9.724936     -3.845830      6.446679
  H      -8.341510     -2.880296      7.013411
  H      -6.847979     -4.693658      6.900848
  H      -8.334954     -5.545873      7.298051
  H      -7.216481     -6.709531      5.443222
  H      -8.708083     -5.993214      4.847745
  H      -7.225486     -6.421634      2.577639
  H      -9.545021     -6.141149      2.650031
  H      -9.393713     -4.476695      3.254470
  H      -9.141723     -5.420578      0.347320
  H     -10.137360     -4.090884      0.973370
  H      -8.105439     -2.781797      1.522893
  H      -7.757053     -3.414792     -0.097622
  H      -5.980622     -3.939375      1.903593
  H      -6.430907     -5.232944      0.793998
  H      -6.376050     -3.185308      5.200753
  H      -6.919937     -2.860138      3.537505
  H      -2.988252    -11.256542      8.239140
  H      -1.568580    -11.090551      9.292401
  H      -1.408085    -10.844478      7.541240
  H      -3.025412     -9.048881      9.461810
  H      -1.446799     -8.637797      8.786250
  H      -2.382358     -8.760403      6.469616
  H      -3.974159     -9.178432      7.117116
  H      -4.505667     -7.493139      9.200945
  H      -5.482891     -7.189963      7.747682
  H      -3.927596     -5.210713      9.477399
  H      -5.592664     -5.121755      8.915092
  H      -4.797515     -4.823748      6.571860
  H      -4.263036     -3.506572      7.605916
  H      -2.042642     -2.832703      7.011000
  H      -1.649926     -4.384813      9.616949
  H      -2.756231     -3.027643      9.350241
  H      -0.952425     -1.454463      9.270761
  H      -0.162216     -2.666392     10.277333
  H       1.400220     -3.015455      8.504762
  H       0.507718     -1.862359      7.512918
  H       0.130511     -4.879637      7.680396
  H       0.075736     -3.836385      6.243155
  H      -2.007376     -6.152822      8.605052
  H      -1.433283     -6.705929      7.047334
  N      -4.195078     -2.447251      5.101761
  H      -3.505326     -1.999089      5.710500
  H      -5.027228     -1.856064      5.049906
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661802-QHZO/orca E -6291.762619481926
  N      -3.172780     -3.481696      2.423505
  C      -3.152836     -4.488947      1.352718
  C      -2.411249     -5.709076      1.854531
  N      -3.033517     -6.122076      3.130529
  C      -4.207858     -6.995638      2.935700
  C      -5.167279     -6.732654      4.076823
  N      -5.464265     -5.287865      4.140989
  Mo     -3.860907     -4.127876      4.183889
  N      -2.583955     -4.850308      5.488296
  C      -1.457351     -5.543168      4.848470
  C      -2.044980     -6.705044      4.065245
  H      -0.710892     -5.889265      5.571363
  H      -0.932935     -4.861792      4.162968
  H      -2.569824     -7.373880      4.759322
  H      -1.283279     -7.283966      3.516236
  H      -6.080040     -7.323509      3.923429
  H      -4.719640     -7.055750      5.036377
  H      -4.688010     -6.725116      1.985275
  H      -3.904993     -8.055598      2.883102
  H      -2.692857     -4.103028      0.439751
  H      -4.180599     -4.763976      1.064535
  H      -1.364161     -5.442499      2.053270
  H      -2.425549     -6.539279      1.127357
  C      -0.935563     -1.166287     -3.538355
  C      -1.502501     -0.937349     -2.138922
  C      -2.360662     -2.126961     -1.681196
  N      -2.992750     -2.036163     -0.365400
  C      -4.045168     -1.032738     -0.271550
  C      -4.774433     -1.183447      1.056907
  C      -3.790683     -1.058372      2.216152
  C      -2.642644     -2.088090      2.137594
  C      -1.532719     -1.758684      3.187568
  C      -1.090556     -0.270556      3.273114
  C       0.410654     -0.313559      3.585497
  C       0.889750     -1.512411      2.762698
  C      -0.202484     -2.558111      3.026995
  C      -2.030913     -1.953034      0.723364
  C     -10.667169     -0.041585      4.678265
  C     -10.308308     -1.493102      4.989224
  C      -8.828342     -1.774976      4.741797
  N      -8.465836     -3.177024      4.904974
  C      -8.648322     -3.657508      6.280382
  C      -7.845295     -4.943343      6.516357
  C      -7.706740     -5.751312      5.229290
  C      -6.934061     -4.967427      4.127983
  C      -7.470950     -5.358496      2.709587
  C      -9.007181     -5.189981      2.511225
  C      -9.177200     -4.615296      1.097339
  C      -7.952784     -3.709548      0.938807
  C      -6.826421     -4.549310      1.554165
  C      -7.118718     -3.467016      4.430461
  C      -2.064943    -10.679059      8.408756
  C      -2.374605     -9.193597      8.583199
  C      -3.054948     -8.609792      7.336264
  N      -3.423564     -7.197029      7.372797
  C      -4.547674     -6.904936      8.272210
  C      -4.573293     -5.413751      8.614863
  C      -4.133115     -4.586048      7.411415
  C      -2.664161     -4.874044      6.985042
  C      -1.730858     -3.759840      7.530682
  C      -1.798499     -3.460452      9.040180
  C      -0.638860     -2.471801      9.271046
  C       0.395196     -2.767211      8.147820
  C      -0.216717     -3.903601      7.304575
  C      -2.308392     -6.277555      7.545112
  H      -0.318742     -0.318834     -3.868051
  H      -1.742344     -1.299777     -4.275253
  H      -0.306227     -2.069226     -3.568820
  H      -2.108954     -0.017491     -2.128714
  H      -0.676580     -0.777700     -1.426901
  H      -3.164224     -2.292733     -2.418868
  H      -1.735247     -3.038834     -1.687167
  H      -3.646423      0.004946     -0.347676
  H      -4.733425     -1.179174     -1.118352
  H      -5.554606     -0.411754      1.142207
  H      -5.276356     -2.162217      1.084338
  H      -3.351864     -0.048637      2.194000
  H      -4.300635     -1.155777      3.181649
  H      -1.968120     -2.021424      4.159171
  H      -1.234079      0.240385      2.308517
  H      -1.671033      0.290569      4.018583
  H       0.924816      0.626023      3.340121
  H       0.572619     -0.512091      4.658733
  H       0.911300     -1.242540      1.693988
  H       1.894293     -1.863891      3.036525
  H       0.027077     -3.069950      3.973453
  H      -0.254008     -3.334488      2.251756
  H      -1.256182     -2.716378      0.552901
  H      -1.500498     -0.979009      0.725892
  H     -10.085472      0.654821      5.301289
  H     -10.462703      0.202626      3.624596
  H     -11.731695      0.154054      4.866148
  H     -10.566280     -1.718063      6.035938
  H     -10.904734     -2.176950      4.363323
  H      -8.216886     -1.120902      5.411056
  H      -8.582064     -1.484907      3.706389
  H      -9.720305     -3.841216      6.448664
  H      -8.333262     -2.879343      7.012551
  H      -6.845194     -4.695827      6.898687
  H      -8.333392     -5.545606      7.295959
  H      -7.216842     -6.710058      5.440329
  H      -8.708372     -5.992060      4.846364
  H      -7.227065     -6.423356      2.576331
  H      -9.546584     -6.137379      2.647310
  H      -9.391565     -4.473034      3.250161
  H      -9.139898     -5.419306      0.343558
  H     -10.132708     -4.087078      0.968695
  H      -8.098300     -2.782437      1.518759
  H      -7.749800     -3.416988     -0.101133
  H      -5.976418     -3.944474      1.901366
  H      -6.429057     -5.238069      0.792638
  H      -6.373369     -3.188094      5.199032
  H      -6.916478     -2.860348      3.535699
  H      -2.985530    -11.259865      8.244853
  H      -1.562858    -11.093070      9.293961
  H      -1.407278    -10.848791      7.542076
  H      -3.018824     -9.051075      9.465289
  H      -1.442256     -8.640733      8.784696
  H      -2.385058     -8.765573      6.471026
  H      -3.974857     -9.182729      7.123785
  H      -4.498548     -7.494436      9.208813
  H      -5.481114     -7.196571      7.757883
  H      -3.922448     -5.210861      9.477759
  H      -5.589328     -5.124741      8.920263
  H      -4.799933     -4.835553      6.572652
  H      -4.267526     -3.512662      7.600812
  H      -2.047949     -2.834663      7.012237
  H      -1.623571     -4.383058      9.615810
  H      -2.767915     -3.053678      9.358041
  H      -1.001667     -1.436558      9.194496
  H      -0.208375     -2.581686     10.275193
  H       1.380509     -3.042413      8.546895
  H       0.545350     -1.874687      7.522723
  H       0.125588     -4.882427      7.679628
  H       0.074520     -3.832469      6.248220
  H      -2.004176     -6.156309      8.603635
  H      -1.434549     -6.710883      7.044884
  N      -4.194187     -2.448543      5.101510
  H      -3.501487     -1.997802      5.704994
  H      -5.028123     -1.859441      5.054991
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661802-QHZO/orca E -6291.762634081389
  N      -3.173453     -3.481637      2.421032
  C      -3.157286     -4.489729      1.350845
  C      -2.414478     -5.709379      1.851741
  N      -3.036150     -6.121498      3.128598
  C      -4.210046     -6.995536      2.934387
  C      -5.169376     -6.733831      4.075801
  N      -5.466526     -5.289290      4.141978
  Mo     -3.864159     -4.127230      4.180480
  N      -2.585164     -4.845387      5.485036
  C      -1.459715     -5.540847      4.845578
  C      -2.047629     -6.703410      4.063918
  H      -0.713462     -5.886327      5.569074
  H      -0.934577     -4.861152      4.158986
  H      -2.572543     -7.371333      4.758897
  H      -1.286059     -7.282955      3.515473
  H      -6.081895     -7.324631      3.921012
  H      -4.722259     -7.058294      5.035118
  H      -4.690725     -6.724850      1.984264
  H      -3.906666     -8.055375      2.881105
  H      -2.702162     -4.103177      0.435481
  H      -4.186280     -4.765392      1.067434
  H      -1.367171     -5.442751      2.049341
  H      -2.429759     -6.540096      1.125248
  C      -0.904951     -1.171239     -3.534623
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  N      -2.978873     -2.039661     -0.372218
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  C      -1.533990     -1.758013      3.186654
  C      -1.093589     -0.269334      3.270602
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  C      -2.022146     -1.959090      0.721497
  C     -10.681667     -0.054184      4.699619
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  C      -8.838979     -1.783769      4.754937
  N      -8.473063     -3.185389      4.914559
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  C      -7.708415     -5.757714      5.230823
  C      -6.936793     -4.969384      4.131757
  C      -7.473983     -5.356623      2.712353
  C      -9.011014     -5.192814      2.516620
  C      -9.185115     -4.614265      1.104880
  C      -7.964512     -3.703113      0.947953
  C      -6.833942     -4.540416      1.559184
  C      -7.124994     -3.470217      4.439155
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  C      -3.059466     -8.601383      7.330758
  N      -3.426296     -7.188204      7.368235
  C      -4.551199     -6.895001      8.266390
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  C      -4.131969     -4.575669      7.407918
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  C      -1.793376     -3.452864      9.034925
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  C       0.403434     -2.768340      8.139963
  C      -0.213700     -3.901390      7.296486
  C      -2.310107     -6.270252      7.541904
  H      -0.288272     -0.322954     -3.862479
  H      -1.706395     -1.308908     -4.276581
  H      -0.272962     -2.072532     -3.558468
  H      -2.090429     -0.021615     -2.135866
  H      -0.661065     -0.776768     -1.422431
  H      -3.140014     -2.298336     -2.426398
  H      -1.713509     -3.041493     -1.686776
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  H       0.920537      0.629585      3.344430
  H       0.564158     -0.506419      4.663700
  H       0.916092     -1.241587      1.701633
  H       1.893838     -1.859873      3.049400
  H       0.024288     -3.066356      3.980131
  H      -0.249571     -3.333784      2.257895
  H      -1.250284     -2.726199      0.555221
  H      -1.487416     -0.987339      0.725389
  H     -10.099438      0.642341      5.322039
  H     -10.480983      0.192230      3.645733
  H     -11.746002      0.139016      4.891168
  H     -10.573354     -1.732904      6.054027
  H     -10.915565     -2.189482      4.381460
  H      -8.227048     -1.129621      5.423708
  H      -8.596123     -1.491540      3.719345
  H      -9.724436     -3.854383      6.458545
  H      -8.337830     -2.892106      7.022629
  H      -6.848035     -4.706141      6.903370
  H      -8.334496     -5.560033      7.298422
  H      -7.218118     -6.716840      5.438871
  H      -8.709838     -5.998006      4.847046
  H      -7.226354     -6.420073      2.574514
  H      -9.546913     -6.142514      2.650611
  H      -9.396938     -4.479743      3.258554
  H      -9.145383     -5.415732      0.348513
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  H      -6.433942     -5.224382      0.794733
  H      -6.380456     -3.191192      5.208272
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  H      -2.994582    -11.251950      8.238046
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  H      -1.415597    -10.843333      7.535443
  H      -3.024150     -9.043726      9.459540
  H      -1.446824     -8.635694      8.779090
  H      -2.389549     -8.757356      6.465505
  H      -3.979961     -9.173077      7.117646
  H      -4.504109     -7.485232      9.202699
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  H      -3.924862     -5.202930      9.474006
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  H      -4.263936     -3.502203      7.598346
  H      -2.042796     -2.828823      7.005776
  H      -1.631010     -4.377614      9.610779
  H      -2.759079     -3.035391      9.350097
  H      -0.976764     -1.437823      9.208765
  H      -0.188217     -2.603594     10.270701
  H       1.391016     -3.045024      8.532300
  H       0.549422     -1.873450      7.517077
  H       0.126925     -4.881501      7.669763
  H       0.075654     -3.830296      6.239713
  H      -2.006471     -6.149564      8.600815
  H      -1.436326     -6.704275      7.042049
  N      -4.199736     -2.446417      5.093412
  H      -3.513132     -1.998891      5.706161
  H      -5.030194     -1.853416      5.035577
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661802-QHZO/orca E -6291.762638090819
  N      -3.174752     -3.482555      2.419907
  C      -3.162380     -4.490660      1.349760
  C      -2.419093     -5.710566      1.849103
  N      -3.039183     -6.122414      3.126950
  C      -4.212380     -6.997517      2.934271
  C      -5.171712     -6.735318      4.075815
  N      -5.469308     -5.291032      4.140734
  Mo     -3.867728     -4.128027      4.178409
  N      -2.588591     -4.844931      5.483358
  C      -1.462917     -5.539771      4.843496
  C      -2.049579     -6.702878      4.062054
  H      -0.716135     -5.884268      5.566988
  H      -0.938328     -4.859770      4.156738
  H      -2.573351     -7.371558      4.757225
  H      -1.287221     -7.281257      3.513553
  H      -6.083763     -7.326969      3.921811
  H      -4.723973     -7.058499      5.035283
  H      -4.693774     -6.728029      1.984149
  H      -3.908299     -8.057203      2.881772
  H      -2.710598     -4.103866      0.432765
  H      -4.192488     -4.766020      1.069906
  H      -1.371289     -5.444764      2.045198
  H      -2.436088     -6.541261      1.122617
  C      -0.891391     -1.171282     -3.531758
  C      -1.473599     -0.939085     -2.139077
  C      -2.332416     -2.129943     -1.686160
  N      -2.972910     -2.039660     -0.374441
  C      -4.023495     -1.033853     -0.285545
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  C      -3.784464     -1.060025      2.202720
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  C      -1.532520     -1.761676      3.186624
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  C      -6.939606     -4.970836      4.131502
  C      -7.476250     -5.355422      2.710934
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  C      -4.551745     -6.892834      8.266496
  C      -4.576004     -5.401828      8.610223
  C      -4.133838     -4.573367      7.407489
  C      -2.665698     -4.864225      6.980198
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  C      -1.793571     -3.446502      9.030286
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  C      -0.215333     -3.899302      7.291173
  C      -2.311148     -6.266747      7.541520
  H      -0.274878     -0.322501     -3.858644
  H      -1.689922     -1.311199     -4.276434
  H      -0.257978     -2.071655     -3.552036
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  H      -3.130833     -2.297853     -2.428946
  H      -1.705223     -3.040614     -1.687120
  H      -3.621626      0.002911     -0.357213
  H      -4.706723     -1.176884     -1.137015
  H      -5.542290     -0.413753      1.118466
  H      -5.263070     -2.164290      1.062511
  H      -3.344108     -0.050923      2.182103
  H      -4.299945     -1.155968      3.165213
  H      -1.970848     -2.024960      4.156872
  H      -1.232461      0.236162      2.306553
  H      -1.678093      0.288317      4.014498
  H       0.920599      0.627112      3.348691
  H       0.564627     -0.511102      4.666122
  H       0.917457     -1.241345      1.702956
  H       1.895518     -1.861281      3.049805
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  H      -0.246432     -3.335545      2.256322
  H      -1.248222     -2.732117      0.555086
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  H     -10.102318      0.637537      5.336364
  H     -10.487277      0.190824      3.659915
  H     -11.749773      0.135191      4.907801
  H     -10.575100     -1.739363      6.064250
  H     -10.920175     -2.192239      4.391251
  H      -8.229832     -1.134663      5.431081
  H      -8.601850     -1.493167      3.726634
  H      -9.727351     -3.861136      6.461810
  H      -8.340298     -2.900194      7.026955
  H      -6.850965     -4.713667      6.903955
  H      -8.337209     -5.568917      7.297173
  H      -7.221163     -6.721261      5.435345
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  H      -7.228296     -6.418499      2.571293
  H      -9.548771     -6.142120      2.646697
  H      -9.399936     -4.480296      3.257437
  H      -9.145966     -5.411278      0.346081
  H     -10.144792     -4.086687      0.977874
  H      -8.116013     -2.775882      1.534515
  H      -7.765694     -3.399703     -0.089166
  H      -5.988463     -3.930110      1.909200
  H      -6.435453     -5.219372      0.793661
  H      -6.383947     -3.193619      5.210899
  H      -6.929905     -2.861023      3.549569
  H      -2.991621    -11.248203      8.241463
  H      -1.567884    -11.082666      9.289376
  H      -1.413408    -10.839470      7.537236
  H      -3.021526     -9.038875      9.460927
  H      -1.444829     -8.630654      8.778989
  H      -2.388662     -8.754484      6.466287
  H      -3.978326     -9.171459      7.119420
  H      -4.504326     -7.483010      9.202899
  H      -5.484985     -7.183080      7.751317
  H      -3.925417     -5.200498      9.473450
  H      -5.591714     -5.111727      8.915722
  H      -4.800753     -4.821149      6.568492
  H      -4.265796     -3.499920      7.597896
  H      -2.044302     -2.826829      6.999699
  H      -1.632910     -4.370912      9.607218
  H      -2.758417     -3.026773      9.345077
  H      -0.973119     -1.432835      9.202080
  H      -0.185917     -2.599461     10.264159
  H       1.391090     -3.044530      8.525661
  H       0.551081     -1.872320      7.509767
  H       0.124907     -4.879496      7.664602
  H       0.072981     -3.829329      6.234084
  H      -2.007697     -6.144846      8.600366
  H      -1.436786     -6.700022      7.042068
  N      -4.204646     -2.446363      5.089044
  H      -3.519289     -1.997860      5.702473
  H      -5.034645     -1.853054      5.027639
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661802-QHZO/orca E -6291.762641681071
  N      -3.175156     -3.482115      2.417803
  C      -3.165961     -4.490010      1.347514
  C      -2.421792     -5.709913      1.845298
  N      -3.041470     -6.122137      3.123460
  C      -4.213926     -6.997986      2.930712
  C      -5.173996     -6.736628      4.071996
  N      -5.471679     -5.292612      4.138290
  Mo     -3.871126     -4.128077      4.174806
  N      -2.591678     -4.842873      5.480390
  C      -1.466111     -5.537857      4.840214
  C      -2.051726     -6.701519      4.059151
  H      -0.718818     -5.881300      5.563730
  H      -0.941839     -4.857981      4.153039
  H      -2.575195     -7.370427      4.754396
  H      -1.288532     -7.279330      3.511270
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  H      -4.726736     -7.060773      5.031382
  H      -4.695567     -6.728701      1.980618
  H      -3.909209     -8.057471      2.878025
  H      -2.717987     -4.102233      0.428904
  H      -4.196998     -4.765696      1.071259
  H      -1.373793     -5.444474      2.040892
  H      -2.439516     -6.540349      1.118534
  C      -0.873741     -1.175481     -3.528843
  C      -1.463359     -0.940362     -2.139709
  C      -2.321297     -2.132005     -1.687297
  N      -2.964212     -2.041467     -0.376839
  C      -4.014002     -1.034654     -0.289398
  C      -4.754148     -1.185466      1.032817
  C      -3.778775     -1.059695      2.198846
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  C      -1.529310     -1.765745      3.187079
  C      -1.088751     -0.277417      3.276138
  C       0.410449     -0.319165      3.597857
  C       0.895756     -1.515832      2.775438
  C      -0.196854     -2.563084      3.031824
  C      -2.011082     -1.966580      0.720681
  C     -10.691825     -0.063622      4.732084
  C     -10.327293     -1.516364      5.031203
  C      -8.848179     -1.792856      4.772679
  N      -8.481382     -3.195426      4.924362
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  C      -2.068505    -10.663341      8.403113
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  C      -3.058181     -8.594495      7.330230
  N      -3.427550     -7.181896      7.366533
  C      -4.552654     -6.889288      8.264922
  C      -4.577439     -5.398203      8.608212
  C      -4.136145     -4.569962      7.404810
  C      -2.667919     -4.860487      6.977267
  C      -1.730923     -3.746019      7.516734
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  H      -0.258465     -0.325799     -3.855750
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  H      -3.610800      0.001631     -0.360141
  H      -4.696056     -1.176558     -1.142029
  H      -5.535282     -0.414059      1.111888
  H      -5.255614     -2.164711      1.057535
  H      -3.337180     -0.051194      2.177767
  H      -4.295578     -1.154244      3.160737
  H      -1.968500     -2.030736      4.156572
  H      -1.226090      0.232598      2.310065
  H      -1.675017      0.283352      4.017307
  H       0.925056      0.621384      3.357009
  H       0.566568     -0.519239      4.671680
  H       0.922945     -1.243517      1.707482
  H       1.899024     -1.867004      3.054247
  H       0.028491     -3.075541      3.978864
  H      -0.242392     -3.338668      2.255497
  H      -1.243361     -2.738062      0.555651
  H      -1.470680     -0.997875      0.726738
  H     -10.107255      0.630160      5.355392
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  H     -11.755428      0.128453      4.928783
  H     -10.578143     -1.748903      6.077899
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  H      -8.234107     -1.141980      5.442624
  H      -8.608766     -1.495590      3.737716
  H      -9.730828     -3.872276      6.466397
  H      -8.344458     -2.911725      7.033827
  H      -6.853394     -4.722769      6.905401
  H      -8.338417     -5.581310      7.296467
  H      -7.221833     -6.726825      5.431654
  H      -8.713905     -6.006584      4.842902
  H      -7.230069     -6.415375      2.567484
  H      -9.550846     -6.143143      2.646226
  H      -9.404283     -4.482794      3.261559
  H      -9.151309     -5.404931      0.347369
  H     -10.152216     -4.084060      0.983714
  H      -8.125309     -2.771279      1.542937
  H      -7.775544     -3.389196     -0.083180
  H      -5.995013     -3.922843      1.911440
  H      -6.440980     -5.209229      0.792430
  H      -6.388442     -3.197425      5.217134
  H      -6.935026     -2.860916      3.556685
  H      -2.990108    -11.243313      8.241933
  H      -1.564899    -11.076806      9.287742
  H      -1.412914    -10.834952      7.535196
  H      -3.018907     -9.033110      9.459659
  H      -1.442983     -8.625143      8.775582
  H      -2.389061     -8.750101      6.464222
  H      -3.977804     -9.168146      7.118913
  H      -4.504651     -7.479242      9.201506
  H      -5.485958     -7.180146      7.750281
  H      -3.926138     -5.196351      9.470750
  H      -5.592945     -5.108347      8.914583
  H      -4.802839     -4.818820      6.565996
  H      -4.268463     -3.496474      7.594668
  H      -2.047895     -2.822976      6.993837
  H      -1.628533     -4.363033      9.602330
  H      -2.760388     -3.023372      9.341886
  H      -0.980768     -1.422889      9.180310
  H      -0.193647     -2.576608     10.256796
  H       1.386417     -3.046458      8.527446
  H       0.559574     -1.870478      7.505101
  H       0.122247     -4.874988      7.657569
  H       0.069839     -3.823369      6.228584
  H      -2.009558     -6.139171      8.598546
  H      -1.437653     -6.694644      7.040673
  N      -4.210046     -2.445426      5.082747
  H      -3.527777     -1.997461      5.699977
  H      -5.038522     -1.850700      5.014913
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661802-QHZO/orca E -6291.762642710787
  N      -3.176173     -3.482703      2.415911
  C      -3.169286     -4.490480      1.345420
  C      -2.424417     -5.710535      1.841901
  N      -3.043533     -6.123040      3.120322
  C      -4.215620     -6.999367      2.927955
  C      -5.175462     -6.738348      4.069540
  N      -5.473347     -5.294496      4.136344
  Mo     -3.873672     -4.128945      4.172054
  N      -2.593813     -4.842770      5.477461
  C      -1.468394     -5.537844      4.836996
  C      -2.053622     -6.701801      4.056214
  H      -0.720729     -5.880787      5.560378
  H      -0.944488     -4.857998      4.149585
  H      -2.576885     -7.370849      4.751456
  H      -1.290048     -7.279404      3.508611
  H      -6.087122     -7.330302      3.914430
  H      -4.727724     -7.062591      5.028690
  H      -4.697874     -6.730465      1.978047
  H      -3.910543     -8.058726      2.875236
  H      -2.724026     -4.102046      0.425729
  H      -4.200963     -4.766352      1.071799
  H      -1.376247     -5.445340      2.036859
  H      -2.442714     -6.540772      1.114914
  C      -0.859865     -1.174815     -3.525354
  C      -1.454833     -0.939188     -2.138578
  C      -2.313140     -2.131365     -1.688304
  N      -2.958525     -2.041684     -0.379007
  C      -4.007832     -1.034305     -0.292609
  C      -4.750151     -1.185327      1.028371
  C      -3.776330     -1.059984      2.195719
  C      -2.632500     -2.095633      2.129496
  C      -1.528998     -1.768230      3.187276
  C      -1.089101     -0.279809      3.277757
  C       0.409719     -0.321013      3.601130
  C       0.896455     -1.516730      2.778169
  C      -0.195874     -2.564708      3.032794
  C      -2.007286     -1.968939      0.720317
  C     -10.693100     -0.066558      4.746210
  C     -10.328813     -1.520262      5.040866
  C      -8.850000     -1.796512      4.780500
  N      -8.483402     -3.199634      4.928539
  C      -8.661207     -3.692744      6.300181
  C      -7.854112     -4.978304      6.521848
  C      -7.713974     -5.771826      5.226083
  C      -6.943831     -4.974408      4.131851
  C      -7.481717     -5.352289      2.709642
  C      -9.019413     -5.192078      2.515966
  C      -9.196346     -4.604879      1.108220
  C      -7.979247     -3.688204      0.957179
  C      -6.845280     -4.526000      1.561393
  C      -7.134615     -3.477910      4.450624
  C      -2.069967    -10.660538      8.406366
  C      -2.376745     -9.174238      8.578582
  C      -3.060263     -8.592554      7.332475
  N      -3.428982     -7.179739      7.367528
  C      -4.552477     -6.885514      8.267386
  C      -4.576392     -5.393870      8.608227
  C      -4.136738     -4.567938      7.402696
  C      -2.668890     -4.859026      6.974392
  C      -1.731853     -3.743803      7.512162
  C      -1.794149     -3.435816      9.020151
  C      -0.629458     -2.452307      9.243960
  C       0.403483     -2.760916      8.124138
  C      -0.218763     -3.891838      7.280475
  C      -2.313314     -6.260075      7.537902
  H      -0.244816     -0.324478     -3.850960
  H      -1.651380     -1.321882     -4.276137
  H      -0.222025     -2.072216     -3.536195
  H      -2.067684     -0.023565     -2.147705
  H      -0.643545     -0.768152     -1.412495
  H      -3.108358     -2.301387     -2.434072
  H      -1.684196     -3.040787     -1.686053
  H      -3.603809      0.001731     -0.362041
  H      -4.688554     -1.175191     -1.146483
  H      -5.531248     -0.413809      1.106445
  H      -5.251721     -2.164527      1.052289
  H      -3.333854     -0.051895      2.174885
  H      -4.294273     -1.153860      3.157043
  H      -1.968968     -2.034265      4.156188
  H      -1.225423      0.230447      2.311670
  H      -1.676589      0.280380      4.018385
  H       0.924052      0.620019      3.361597
  H       0.564887     -0.521922      4.674945
  H       0.924548     -1.243488      1.710484
  H       1.899596     -1.867679      3.057677
  H       0.028999     -3.077197      3.979904
  H      -0.240073     -3.340097      2.256221
  H      -1.240920     -2.741973      0.556170
  H      -1.464989     -1.001280      0.727545
  H     -10.107931      0.625229      5.371162
  H     -10.497242      0.187660      3.693272
  H     -11.756514      0.125263      4.944119
  H     -10.578946     -1.755720      6.087071
  H     -10.928092     -2.199193      4.412321
  H      -8.235209     -1.147489      5.451557
  H      -8.611297     -1.496792      3.746088
  H      -9.732352     -3.880132      6.469308
  H      -8.346051     -2.920573      7.038612
  H      -6.854629     -4.730966      6.905878
  H      -8.339339     -5.590791      7.295250
  H      -7.222896     -6.731768      5.427948
  H      -8.715175     -6.010615      4.840888
  H      -7.231045     -6.413925      2.564099
  H      -9.552097     -6.144381      2.644252
  H      -9.407084     -4.484924      3.262620
  H      -9.153407     -5.401334      0.346724
  H     -10.156129     -4.083051      0.985597
  H      -8.130907     -2.768794      1.547617
  H      -7.780559     -3.382750     -0.079886
  H      -5.998892     -3.918470      1.913112
  H      -6.443587     -5.202949      0.791586
  H      -6.390353     -3.201486      5.220921
  H      -6.937441     -2.861691      3.561314
  H      -2.992069    -11.240308      8.247373
  H      -1.565117    -11.073167      9.290673
  H      -1.415840    -10.833504      7.537624
  H      -3.018083     -9.028641      9.462367
  H      -1.442990     -8.622176      8.775525
  H      -2.392513     -8.749518      6.465682
  H      -3.980477     -9.166034      7.123224
  H      -4.503019     -7.473999      9.204808
  H      -5.486711     -7.177006      7.754781
  H      -3.923572     -5.190663      9.469335
  H      -5.591319     -5.103233      8.915749
  H      -4.804095     -4.818870      6.564992
  H      -4.269215     -3.494101      7.590493
  H      -2.049617     -2.821384      6.988577
  H      -1.622534     -4.357795      9.598141
  H      -2.760852     -3.023182      9.338654
  H      -0.987286     -1.415966      9.159302
  H      -0.199448     -2.556929     10.248997
  H       1.383425     -3.048586      8.527518
  H       0.567109     -1.870688      7.499118
  H       0.121125     -4.873025      7.651518
  H       0.068346     -3.820772      6.223184
  H      -2.008642     -6.136171      8.596172
  H      -1.439289     -6.693586      7.038073
  N      -4.213397     -2.445885      5.078715
  H      -3.532364     -1.997731      5.697143
  H      -5.041178     -1.850571      5.007781
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661802-QHZO/orca E -6291.762644780627
  N      -3.176457     -3.482471      2.415788
  C      -3.170220     -4.489905      1.344975
  C      -2.425087     -5.710113      1.840897
  N      -3.044091     -6.123046      3.119233
  C      -4.215940     -6.999598      2.926595
  C      -5.175947     -6.738876      4.068101
  N      -5.473795     -5.295060      4.135482
  Mo     -3.874531     -4.129016      4.171505
  N      -2.594511     -4.842784      5.476618
  C      -1.469061     -5.537666      4.836010
  C      -2.054204     -6.701679      4.055248
  H      -0.721209     -5.880636      5.559190
  H      -0.945339     -4.857684      4.148622
  H      -2.577427     -7.370801      4.750448
  H      -1.290449     -7.279247      3.507811
  H      -6.087629     -7.330699      3.912581
  H      -4.728346     -7.063706      5.027133
  H      -4.698311     -6.730787      1.976717
  H      -3.910676     -8.058885      2.873832
  H      -2.725514     -4.101147      0.425128
  H      -4.202047     -4.765803      1.071991
  H      -1.376904     -5.444906      2.035745
  H      -2.443361     -6.540122      1.113640
  C      -0.857884     -1.174649     -3.524253
  C      -1.453366     -0.938806     -2.137732
  C      -2.312031     -2.130791     -1.687610
  N      -2.957402     -2.041084     -0.378292
  C      -4.006092     -1.033087     -0.291694
  C      -4.748507     -1.183876      1.029287
  C      -3.774478     -1.059231      2.196566
  C      -2.631506     -2.095833      2.130135
  C      -1.527646     -1.769853      3.188096
  C      -1.086910     -0.281737      3.279437
  C       0.411972     -0.323893      3.602381
  C       0.897839     -1.519318      2.778465
  C      -0.194913     -2.566887      3.032992
  C      -2.006135     -1.969328      0.721027
  C     -10.693707     -0.067554      4.748074
  C     -10.329693     -1.521647      5.041076
  C      -8.850703     -1.797637      4.781534
  N      -8.484113     -3.200866      4.928867
  C      -8.662174     -3.694650      6.300275
  C      -7.854738     -4.980057      6.521655
  C      -7.714279     -5.773153      5.225644
  C      -6.944335     -4.975195      4.131698
  C      -7.482599     -5.352412      2.709423
  C      -9.020497     -5.193182      2.516579
  C      -9.198376     -4.604903      1.109379
  C      -7.982025     -3.687182      0.958726
  C      -6.847248     -4.524816      1.561556
  C      -7.135243     -3.478907      4.451067
  C      -2.069067    -10.659432      8.406920
  C      -2.375989     -9.173114      8.578861
  C      -3.060107     -8.591863      7.332883
  N      -3.428995     -7.179062      7.367690
  C      -4.552100     -6.884696      8.267994
  C      -4.575908     -5.392984      8.608374
  C      -4.137095     -4.567618      7.402240
  C      -2.669274     -4.858472      6.973553
  C      -1.732407     -3.742715      7.510454
  C      -1.794714     -3.433130      9.017979
  C      -0.631722     -2.447294      9.239283
  C       0.403676     -2.760750      8.122994
  C      -0.219263     -3.891359      7.279122
  C      -2.313341     -6.259258      7.537544
  H      -0.242809     -0.324306     -3.849795
  H      -1.649132     -1.321885     -4.275294
  H      -0.219979     -2.072009     -3.534723
  H      -2.066076     -0.023092     -2.147255
  H      -0.642329     -0.767801     -1.411363
  H      -3.107280     -2.300518     -2.433424
  H      -1.683330     -3.040376     -1.685463
  H      -3.601402      0.002708     -0.360870
  H      -4.686822     -1.173371     -1.145660
  H      -5.529173     -0.411951      1.107516
  H      -5.250552     -2.162840      1.053071
  H      -3.331249     -0.051487      2.175599
  H      -4.292229     -1.152665      3.158053
  H      -1.967600     -2.036307      4.156886
  H      -1.223140      0.229124      2.313665
  H      -1.673937      0.278347      4.020516
  H       0.926645      0.617077      3.363336
  H       0.567425     -0.525661      4.676015
  H       0.925768     -1.245452      1.710935
  H       1.900886     -1.870958      3.057456
  H       0.030086     -3.079472      3.980025
  H      -0.239694     -3.342208      2.256379
  H      -1.240502     -2.743117      0.556871
  H      -1.462967     -1.002170      0.728375
  H     -10.109202      0.623378      5.374593
  H     -10.496752      0.188151      3.695691
  H     -11.757335      0.123938      4.945139
  H     -10.580641     -1.758478      6.086791
  H     -10.928521     -2.199753      4.411208
  H      -8.236377     -1.149087      5.453458
  H      -8.611338     -1.497189      3.747485
  H      -9.733310     -3.882535      6.468951
  H      -8.347494     -2.922669      7.039088
  H      -6.855329     -4.732776      6.905883
  H      -8.339969     -5.592904      7.294775
  H      -7.222895     -6.732965      5.427357
  H      -8.715386     -6.012112      4.840337
  H      -7.231231     -6.413791      2.563141
  H      -9.552387     -6.146005      2.644220
  H      -9.408307     -4.486822      3.263916
  H      -9.155032     -5.400707      0.347214
  H     -10.158613     -4.083736      0.987505
  H      -8.134072     -2.768466      1.550165
  H      -7.784023     -3.380546     -0.078120
  H      -6.000887     -3.917154      1.913141
  H      -6.445716     -5.200969      0.790952
  H      -6.391023     -3.202516      5.221458
  H      -6.938055     -2.862360      3.561932
  H      -2.991147    -11.239400      8.248516
  H      -1.563735    -11.071756      9.291097
  H      -1.415303    -10.832513      7.537925
  H      -3.016939     -9.027372      9.462893
  H      -1.442201     -8.620900      8.775253
  H      -2.392742     -8.748919      6.465826
  H      -3.980374     -9.165487      7.124193
  H      -4.502320     -7.473061      9.205448
  H      -5.486568     -7.176131      7.755724
  H      -3.922556     -5.189318      9.469003
  H      -5.590715     -5.102365      8.916327
  H      -4.804694     -4.819354      6.564937
  H      -4.270044     -3.493749      7.589503
  H      -2.050084     -2.820815      6.985957
  H      -1.621014     -4.353826      9.597457
  H      -2.761889     -3.021633      9.336571
  H      -0.990835     -1.411945      9.147781
  H      -0.203838     -2.545557     10.245851
  H       1.381443     -3.050935      8.529892
  H       0.572442     -1.872000      7.497241
  H       0.119835     -4.872800      7.650140
  H       0.068088     -3.820356      6.221876
  H      -2.008495     -6.134882      8.595698
  H      -1.439406     -6.692957      7.037736
  N      -4.214670     -2.445959      5.078138
  H      -3.533648     -1.997124      5.696051
  H      -5.042816     -1.851183      5.007130
