138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.599358451916
  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
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.647244115531
  N      -3.147098     -3.578313      2.242475
  C      -3.088147     -4.558802      1.162047
  C      -2.542356     -5.871520      1.725417
  N      -3.344497     -6.235139      2.909621
  C      -4.550912     -6.974679      2.519089
  C      -5.606610     -6.826912      3.612224
  N      -5.791154     -5.421816      3.984062
  Mo     -4.010029     -4.381574      3.903048
  N      -2.735662     -5.068855      5.331744
  C      -1.773765     -5.988310      4.737406
  C      -2.536276     -6.995919      3.881129
  H      -1.182614     -6.549608      5.467838
  H      -1.050152     -5.444356      4.103148
  H      -3.203478     -7.543666      4.553934
  H      -1.867251     -7.707763      3.368423
  H      -6.524230     -7.290565      3.223478
  H      -5.307072     -7.423232      4.495747
  H      -4.949289     -6.519865      1.604020
  H      -4.323386     -8.036656      2.319176
  H      -2.459433     -4.242201      0.324974
  H      -4.089216     -4.740061      0.726930
  H      -1.509216     -5.699658      2.047191
  H      -2.550837     -6.682666      0.977828
  C      -0.292510     -1.267553     -3.479656
  C      -1.002035     -1.013450     -2.151320
  C      -1.898938     -2.202162     -1.762482
  N      -2.651705     -2.093686     -0.523133
  C      -3.663726     -1.053037     -0.510054
  C      -4.565160     -1.289051      0.694715
  C      -3.759940     -1.207717      1.990862
  C      -2.594145     -2.235554      2.001033
  C      -1.614227     -1.926588      3.187332
  C      -1.201428     -0.448833      3.378740
  C       0.288313     -0.474052      3.743792
  C       0.822719     -1.652813      2.930508
  C      -0.271992     -2.705732      3.119624
  C      -1.822720     -2.031528      0.671832
  C     -10.713828     -0.259986      5.843155
  C     -10.397015     -1.754924      5.838589
  C      -8.926677     -2.015382      5.501280
  N      -8.646439     -3.419145      5.247879
  C      -8.799032     -4.245446      6.442746
  C      -8.117693     -5.604260      6.247339
  C      -8.123886     -5.974512      4.768062
  C      -7.204980     -5.012694      3.959825
  C      -7.718623     -4.968238      2.473469
  C      -9.157549     -4.427112      2.296063
  C      -9.119483     -3.573648      1.023414
  C      -7.731016     -2.937266      1.068204
  C      -6.837665     -4.080003      1.562289
  C      -7.337977     -3.625919      4.636081
  C      -1.387095     -9.980211      9.679973
  C      -1.944171     -8.604527      9.320074
  C      -2.286836     -8.508285      7.821918
  N      -2.925744     -7.283110      7.376180
  C      -4.324889     -7.134094      7.792865
  C      -4.602499     -5.736413      8.336394
  C      -4.180768     -4.693367      7.303921
  C      -2.709467     -4.880444      6.791694
  C      -1.872641     -3.600102      7.119358
  C      -2.061022     -2.978485      8.526539
  C      -0.691839     -2.380973      8.926321
  C       0.164685     -2.460038      7.655953
  C      -0.346646     -3.735804      6.990296
  C      -2.128098     -6.085315      7.567522
  H       0.345826     -0.420628     -3.748000
  H      -1.020985     -1.416568     -4.283201
  H       0.334047     -2.163287     -3.417207
  H      -1.614023     -0.106650     -2.231624
  H      -0.255863     -0.843952     -1.365000
  H      -2.628670     -2.371314     -2.567881
  H      -1.273753     -3.105536     -1.691619
  H      -3.218873     -0.037184     -0.445108
  H      -4.240945     -1.113936     -1.442124
  H      -5.375653     -0.550358      0.707299
  H      -5.009358     -2.285767      0.606118
  H      -3.376577     -0.188005      2.111090
  H      -4.414224     -1.437973      2.839280
  H      -2.156628     -2.281876      4.071642
  H      -1.322586      0.111242      2.444466
  H      -1.804448      0.054312      4.141671
  H       0.791774      0.471532      3.515102
  H       0.415678     -0.680588      4.813419
  H       0.911299     -1.369742      1.874321
  H       1.803265     -1.999929      3.274331
  H      -0.108455     -3.211730      4.076443
  H      -0.265774     -3.476459      2.343984
  H      -1.028626     -2.779204      0.562464
  H      -1.329638     -1.044299      0.752968
  H     -10.091418      0.264606      6.575245
  H     -10.526863      0.178475      4.857865
  H     -11.762813     -0.089153      6.101357
  H     -10.634770     -2.177085      6.821972
  H     -11.019723     -2.267457      5.095127
  H      -8.290240     -1.614283      6.319995
  H      -8.679842     -1.458273      4.587191
  H      -9.873419     -4.392087      6.617392
  H      -8.377427     -3.737186      7.335939
  H      -7.078067     -5.567796      6.588871
  H      -8.637485     -6.365596      6.840290
  H      -7.810668     -7.015230      4.646716
  H      -9.145479     -5.888994      4.385716
  H      -7.685868     -6.002256      2.101503
  H      -9.890793     -5.236463      2.212501
  H      -9.428801     -3.809666      3.156772
  H      -9.203031     -4.213313      0.134855
  H      -9.928015     -2.835104      0.988056
  H      -7.727069     -2.104613      1.781869
  H      -7.409264     -2.547165      0.096970
  H      -5.950354     -3.729036      2.109964
  H      -6.487950     -4.659129      0.699127
  H      -6.540133     -3.555627      5.393175
  H      -7.174636     -2.841412      3.893458
  H      -2.119999    -10.763363      9.460704
  H      -1.136983    -10.032730     10.743720
  H      -0.480410    -10.191323      9.103632
  H      -2.846726     -8.408302      9.913435
  H      -1.207134     -7.833100      9.574964
  H      -1.359989     -8.631049      7.240481
  H      -2.951623     -9.341470      7.552651
  H      -4.591950     -7.889126      8.547885
  H      -4.974910     -7.303329      6.916042
  H      -4.075530     -5.587776      9.287794
  H      -5.673620     -5.638540      8.550000
  H      -4.819761     -4.807249      6.422209
  H      -4.334593     -3.693955      7.721727
  H      -2.192569     -2.859564      6.371560
  H      -2.377129     -3.732224      9.255158
  H      -2.831532     -2.201012      8.510947
  H      -0.782899     -1.357001      9.302556
  H      -0.230893     -2.984584      9.716907
  H       1.238025     -2.489351      7.871775
  H      -0.033404     -1.595493      7.010652
  H       0.021776     -4.598214      7.557897
  H      -0.023727     -3.844883      5.951188
  H      -2.050232     -5.787202      8.629157
  H      -1.108858     -6.318555      7.242975
  N      -4.601701     -2.666238      4.797646
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.686776626812
  N      -3.139166     -3.599399      2.247387
  C      -3.073976     -4.579727      1.154225
  C      -2.521207     -5.892544      1.703396
  N      -3.323050     -6.264733      2.893897
  C      -4.542004     -6.999655      2.507596
  C      -5.589940     -6.843778      3.604911
  N      -5.766172     -5.428406      3.977264
  Mo     -3.993605     -4.390189      3.908586
  N      -2.718206     -5.093609      5.314988
  C      -1.750664     -6.022648      4.722315
  C      -2.511388     -7.030639      3.869574
  H      -1.163943     -6.582500      5.459260
  H      -1.018115     -5.484184      4.091718
  H      -3.181180     -7.581156      4.541019
  H      -1.843298     -7.741973      3.351719
  H      -6.512894     -7.298660      3.217601
  H      -5.296930     -7.443981      4.488741
  H      -4.942908     -6.541128      1.592523
  H      -4.319236     -8.063310      2.305049
  H      -2.446531     -4.251751      0.319120
  H      -4.073201     -4.759013      0.712853
  H      -1.484896     -5.724609      2.023950
  H      -2.534926     -6.702049      0.952156
  C      -0.345757     -1.235274     -3.479585
  C      -1.047343     -0.989941     -2.142791
  C      -1.940529     -2.181330     -1.751904
  N      -2.684642     -2.082409     -0.502296
  C      -3.702620     -1.041591     -0.470776
  C      -4.589767     -1.286051      0.743945
  C      -3.766612     -1.216113      2.031207
  C      -2.595868     -2.237739      2.021224
  C      -1.609495     -1.929229      3.201860
  C      -1.206558     -0.446338      3.396397
  C       0.289146     -0.461730      3.750512
  C       0.827683     -1.636528      2.927774
  C      -0.259313     -2.701440      3.119802
  C      -1.839925     -2.027557      0.685798
  C     -10.675601     -0.217675      5.814981
  C     -10.364085     -1.715838      5.825746
  C      -8.897697     -1.989688      5.479801
  N      -8.620240     -3.398949      5.241400
  C      -8.766139     -4.214970      6.449373
  C      -8.084877     -5.577141      6.260900
  C      -8.100034     -5.965125      4.783163
  C      -7.188799     -5.008935      3.958910
  C      -7.705644     -4.980217      2.470868
  C      -9.152774     -4.449111      2.290004
  C      -9.126192     -3.607573      1.006022
  C      -7.740004     -2.960214      1.037820
  C      -6.834507     -4.092251      1.542557
  C      -7.312483     -3.611034      4.621211
  C      -1.408427     -9.979422      9.719040
  C      -1.966009     -8.606010      9.341652
  C      -2.292067     -8.518127      7.839197
  N      -2.930118     -7.294264      7.376469
  C      -4.339248     -7.144394      7.778714
  C      -4.623088     -5.740204      8.308930
  C      -4.189453     -4.700768      7.274508
  C      -2.706958     -4.890795      6.783059
  C      -1.875948     -3.609101      7.111633
  C      -2.083532     -2.981585      8.516942
  C      -0.717295     -2.375110      8.929101
  C       0.155204     -2.457398      7.665108
  C      -0.345699     -3.738916      6.997236
  C      -2.134249     -6.091593      7.568017
  H       0.293246     -0.384985     -3.751846
  H      -1.081026     -1.381699     -4.283512
  H       0.284956     -2.134320     -3.429112
  H      -1.662451     -0.080282     -2.212157
  H      -0.294855     -0.819466     -1.357877
  H      -2.677544     -2.347889     -2.555545
  H      -1.312555     -3.087810     -1.693757
  H      -3.257686     -0.022864     -0.403934
  H      -4.289176     -1.095928     -1.400859
  H      -5.403075     -0.546244      0.773824
  H      -5.042985     -2.282193      0.650748
  H      -3.378869     -0.195238      2.156637
  H      -4.401476     -1.449160      2.898449
  H      -2.149071     -2.279469      4.091336
  H      -1.340431      0.117791      2.462093
  H      -1.813671      0.049984      4.164640
  H       0.785665      0.491729      3.522937
  H       0.427056     -0.670872      4.822127
  H       0.905387     -1.346962      1.868390
  H       1.818416     -1.977625      3.259423
  H      -0.084982     -3.214090      4.074835
  H      -0.253221     -3.472370      2.338590
  H      -1.042734     -2.775620      0.563949
  H      -1.341848     -1.040848      0.771216
  H     -10.043903      0.317504      6.537844
  H     -10.493972      0.211537      4.819740
  H     -11.725313     -0.035016      6.079876
  H     -10.597351     -2.127137      6.818881
  H     -10.997950     -2.238563      5.093253
  H      -8.251460     -1.579866      6.289861
  H      -8.650841     -1.442425      4.556195
  H      -9.841323     -4.359810      6.637509
  H      -8.336221     -3.695846      7.335835
  H      -7.040703     -5.532994      6.597658
  H      -8.596858     -6.334690      6.870326
  H      -7.787242     -7.009376      4.665958
  H      -9.126427     -5.885623      4.402167
  H      -7.667280     -6.020323      2.108402
  H      -9.882904     -5.266757      2.219042
  H      -9.428336     -3.824381      3.148936
  H      -9.208507     -4.259601      0.121569
  H      -9.944490     -2.874959      0.963062
  H      -7.738269     -2.117822      1.746306
  H      -7.421235     -2.572065      0.061072
  H      -5.948015     -3.723160      2.079335
  H      -6.475843     -4.679559      0.684753
  H      -6.504492     -3.526268      5.370806
  H      -7.150281     -2.829135      3.871390
  H      -2.138217    -10.770678      9.496451
  H      -1.168498    -10.027603     10.789358
  H      -0.490840    -10.195946      9.153451
  H      -2.878916     -8.407092      9.924610
  H      -1.235430     -7.826054      9.603199
  H      -1.355268     -8.644430      7.268006
  H      -2.950585     -9.359078      7.565602
  H      -4.611533     -7.895866      8.539152
  H      -4.985905     -7.326481      6.899066
  H      -4.107898     -5.584218      9.269173
  H      -5.699923     -5.639612      8.508739
  H      -4.824336     -4.820907      6.390218
  H      -4.351540     -3.692741      7.672035
  H      -2.197377     -2.871044      6.358879
  H      -2.407097     -3.735568      9.247908
  H      -2.862440     -2.209111      8.487616
  H      -0.815336     -1.347377      9.302889
  H      -0.260618     -2.974807      9.729793
  H       1.230184     -2.479830      7.891455
  H      -0.039405     -1.593645      7.011610
  H       0.020967     -4.601352      7.574358
  H      -0.008145     -3.854346      5.959429
  H      -2.065291     -5.782143      8.629415
  H      -1.107637     -6.324563      7.258798
  N      -4.514530     -2.784401      4.743605
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.712841323469
  N      -3.132511     -3.605447      2.266474
  C      -3.057168     -4.583046      1.165826
  C      -2.504435     -5.899058      1.702216
  N      -3.309446     -6.280279      2.889418
  C      -4.535749     -7.004571      2.501302
  C      -5.582674     -6.838758      3.596969
  N      -5.752732     -5.418302      3.970103
  Mo     -3.988483     -4.379974      3.927707
  N      -2.716889     -5.108298      5.313611
  C      -1.748622     -6.045782      4.726955
  C      -2.504451     -7.051053      3.870139
  H      -1.172556     -6.605450      5.473879
  H      -1.004163     -5.511623      4.106664
  H      -3.181672     -7.603720      4.533367
  H      -1.834986     -7.762063      3.352103
  H      -6.509922     -7.282900      3.207100
  H      -5.301381     -7.441028      4.482864
  H      -4.931453     -6.541466      1.585303
  H      -4.320632     -8.070054      2.297160
  H      -2.426306     -4.243583      0.337335
  H      -4.052940     -4.755727      0.714988
  H      -1.467648     -5.738840      2.027409
  H      -2.520188     -6.703510      0.944747
  C      -0.389662     -1.233845     -3.469260
  C      -1.083616     -0.988590     -2.128304
  C      -1.974587     -2.178785     -1.730751
  N      -2.710061     -2.080362     -0.474975
  C      -3.729146     -1.038511     -0.435543
  C      -4.604806     -1.279172      0.787877
  C      -3.768335     -1.213142      2.066132
  C      -2.596432     -2.231414      2.046422
  C      -1.600752     -1.924620      3.217828
  C      -1.193799     -0.440068      3.407091
  C       0.305836     -0.457390      3.748242
  C       0.835445     -1.635601      2.922499
  C      -0.251830     -2.700093      3.124168
  C      -1.853108     -2.025953      0.705083
  C     -10.687697     -0.210270      5.781920
  C     -10.370045     -1.707142      5.799472
  C      -8.904175     -1.978785      5.452603
  N      -8.619664     -3.388371      5.222290
  C      -8.761102     -4.198940      6.436291
  C      -8.072202     -5.558600      6.253247
  C      -8.085389     -5.954508      4.777324
  C      -7.181828     -4.995961      3.949445
  C      -7.692830     -4.978346      2.460751
  C      -9.147593     -4.464347      2.273210
  C      -9.128473     -3.628362      0.984717
  C      -7.748841     -2.965287      1.016314
  C      -6.830145     -4.084239      1.528841
  C      -7.308582     -3.594542      4.603342
  C      -1.408912     -9.980915      9.722235
  C      -1.966130     -8.607430      9.343865
  C      -2.301025     -8.520947      7.843952
  N      -2.938667     -7.295534      7.381847
  C      -4.345688     -7.139696      7.796422
  C      -4.618978     -5.732025      8.323698
  C      -4.188650     -4.697141      7.282617
  C      -2.707194     -4.893755      6.786154
  C      -1.870961     -3.616758      7.107732
  C      -2.072983     -2.986075      8.514452
  C      -0.702505     -2.381220      8.920500
  C       0.165954     -2.468567      7.652295
  C      -0.341297     -3.749575      6.986480
  C      -2.136045     -6.095411      7.565911
  H       0.249871     -0.384612     -3.748555
  H      -1.129113     -1.380899     -4.271330
  H       0.242037     -2.134396     -3.424544
  H      -1.699006     -0.077214     -2.192862
  H      -0.326804     -0.814659     -1.346613
  H      -2.716861     -2.346249     -2.530882
  H      -1.346836     -3.087170     -1.677860
  H      -3.282524     -0.019048     -0.374646
  H      -4.322036     -1.093112     -1.362589
  H      -5.416635     -0.536432      0.827022
  H      -5.068138     -2.271859      0.696994
  H      -3.375150     -0.192732      2.188106
  H      -4.386846     -1.439881      2.947723
  H      -2.136056     -2.263046      4.114274
  H      -1.335013      0.123963      2.472279
  H      -1.797616      0.058007      4.177954
  H       0.802922      0.496008      3.516580
  H       0.453364     -0.664626      4.820129
  H       0.903373     -1.346566      1.860871
  H       1.831033     -1.977271      3.242259
  H      -0.070127     -3.215129      4.077912
  H      -0.254353     -3.472813      2.343047
  H      -1.056184     -2.775054      0.577331
  H      -1.348651     -1.040988      0.786096
  H     -10.057114      0.333694      6.501419
  H     -10.508961      0.216849      4.783590
  H     -11.738522     -0.026948      6.047384
  H     -10.601334     -2.115871      6.795619
  H     -11.004653     -2.238147      5.071535
  H      -8.256818     -1.560552      6.259196
  H      -8.657706     -1.435413      4.525325
  H      -9.835700     -4.347471      6.629427
  H      -8.331911     -3.671633      7.319541
  H      -7.027606     -5.504683      6.590827
  H      -8.576475     -6.316722      6.870004
  H      -7.766995     -6.997997      4.660994
  H      -9.113007     -5.884712      4.393790
  H      -7.642225     -6.020173      2.102809
  H      -9.869129     -5.291453      2.207555
  H      -9.432509     -3.839129      3.130664
  H      -9.201530     -4.285983      0.101881
  H      -9.957182     -2.906340      0.934566
  H      -7.757631     -2.119943      1.723653
  H      -7.429323     -2.572331      0.040521
  H      -5.949533     -3.698446      2.062654
  H      -6.457298     -4.672081      0.676171
  H      -6.498783     -3.495018      5.349770
  H      -7.148556     -2.812501      3.851234
  H      -2.141499    -10.773540      9.506357
  H      -1.161287    -10.029994     10.792039
  H      -0.493995    -10.203935      9.151804
  H      -2.876106     -8.404303      9.932414
  H      -1.234502     -7.825564      9.601638
  H      -1.367392     -8.652876      7.266504
  H      -2.962268     -9.362651      7.574868
  H      -4.611863     -7.888199      8.563152
  H      -5.004172     -7.326302      6.925519
  H      -4.097516     -5.574557      9.281542
  H      -5.695018     -5.624959      8.530401
  H      -4.835753     -4.819278      6.407488
  H      -4.347003     -3.682627      7.666434
  H      -2.197733     -2.877823      6.357195
  H      -2.396758     -3.738384      9.248910
  H      -2.853725     -2.214272      8.485289
  H      -0.795584     -1.352223      9.295106
  H      -0.243706     -2.981141      9.721320
  H       1.243089     -2.491342      7.873569
  H      -0.028916     -1.604183      6.997738
  H       0.025469     -4.613998      7.563602
  H      -0.006249     -3.869827      5.947133
  H      -2.056554     -5.781310      8.626474
  H      -1.110921     -6.332837      7.251770
  N      -4.443445     -2.891234      4.703400
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.720387148486
  N      -3.087061     -3.630659      2.296383
  C      -2.986292     -4.593618      1.184370
  C      -2.442670     -5.920142      1.698752
  N      -3.261504     -6.329949      2.862655
  C      -4.491102     -7.031718      2.452653
  C      -5.553396     -6.857769      3.532106
  N      -5.723718     -5.438644      3.910550
  Mo     -3.968218     -4.400767      3.943525
  N      -2.725148     -5.178980      5.319909
  C      -1.748977     -6.115501      4.744163
  C      -2.477527     -7.108802      3.851332
  H      -1.200201     -6.683905      5.504101
  H      -0.981315     -5.575307      4.158602
  H      -3.169860     -7.678147      4.484302
  H      -1.790702     -7.808431      3.338905
  H      -6.479950     -7.287841      3.126075
  H      -5.297185     -7.464460      4.421903
  H      -4.863620     -6.557360      1.532406
  H      -4.289222     -8.099510      2.243201
  H      -2.340384     -4.233589      0.377115
  H      -3.972288     -4.752277      0.708804
  H      -1.409757     -5.772632      2.042672
  H      -2.448097     -6.706279      0.921128
  C      -0.567417     -1.087762     -3.458835
  C      -1.231573     -0.883980     -2.096992
  C      -2.085505     -2.100051     -1.699480
  N      -2.786842     -2.044067     -0.422045
  C      -3.828687     -1.027228     -0.336426
  C      -4.659800     -1.292133      0.912341
  C      -3.779987     -1.238047      2.160096
  C      -2.591462     -2.232994      2.090392
  C      -1.565655     -1.934116      3.234583
  C      -1.142936     -0.451127      3.416243
  C       0.363230     -0.481532      3.724704
  C       0.864967     -1.662029      2.884898
  C      -0.225801     -2.719437      3.104918
  C      -1.894038     -1.995818      0.731215
  C     -10.567117     -0.148982      5.731404
  C     -10.266085     -1.648246      5.758802
  C      -8.814601     -1.942742      5.376577
  N      -8.549255     -3.359158      5.167670
  C      -8.673901     -4.143094      6.400918
  C      -8.006956     -5.515249      6.230673
  C      -8.048696     -5.939436      4.763794
  C      -7.152106     -5.003340      3.904478
  C      -7.666453     -5.010005      2.420879
  C      -9.133357     -4.530919      2.227146
  C      -9.130439     -3.707423      0.930011
  C      -7.765412     -3.013107      0.959838
  C      -6.823315     -4.106645      1.482186
  C      -7.251100     -3.588196      4.528969
  C      -1.463650     -9.948175      9.861617
  C      -2.023270     -8.587973      9.444398
  C      -2.339229     -8.536065      7.939602
  N      -2.972130     -7.322817      7.441149
  C      -4.381817     -7.156571      7.843425
  C      -4.659621     -5.735528      8.326770
  C      -4.214021     -4.730339      7.263983
  C      -2.727228     -4.934868      6.791761
  C      -1.896306     -3.652187      7.094252
  C      -2.088805     -3.007582      8.497481
  C      -0.719032     -2.385703      8.880313
  C       0.136432     -2.480506      7.603443
  C      -0.367914     -3.771264      6.954697
  C      -2.165967     -6.121370      7.599338
  H       0.047347     -0.221050     -3.740886
  H      -1.322433     -1.236779     -4.246425
  H       0.085001     -1.974981     -3.450053
  H      -1.866908      0.015990     -2.125929
  H      -0.459586     -0.705350     -1.330934
  H      -2.844538     -2.270298     -2.483564
  H      -1.437748     -2.996127     -1.682663
  H      -3.403102      0.002068     -0.283167
  H      -4.448111     -1.086536     -1.245705
  H      -5.473762     -0.554266      0.991183
  H      -5.128700     -2.282266      0.820318
  H      -3.392970     -0.214180      2.277893
  H      -4.357765     -1.473727      3.065549
  H      -2.080126     -2.261225      4.146656
  H      -1.300364      0.116718      2.485923
  H      -1.729208      0.049745      4.198849
  H       0.864195      0.468779      3.488130
  H       0.531875     -0.693244      4.793351
  H       0.910890     -1.369218      1.822746
  H       1.866084     -2.011763      3.177789
  H      -0.025676     -3.245048      4.049225
  H      -0.253720     -3.486964      2.319265
  H      -1.087814     -2.727677      0.567040
  H      -1.398859     -1.005480      0.812383
  H      -9.911933      0.398484      6.426377
  H     -10.409853      0.265900      4.723940
  H     -11.607944      0.053426      6.021973
  H     -10.477469     -2.044430      6.764797
  H     -10.926762     -2.181599      5.055643
  H      -8.139115     -1.513558      6.155015
  H      -8.586728     -1.420793      4.431976
  H      -9.745125     -4.270680      6.625267
  H      -8.216469     -3.602845      7.262340
  H      -6.956035     -5.467164      6.551131
  H      -8.507007     -6.254882      6.873145
  H      -7.742480     -6.987329      4.659334
  H      -9.082418     -5.870771      4.395231
  H      -7.593182     -6.053214      2.071741
  H      -9.837579     -5.374089      2.176240
  H      -9.430743     -3.903008      3.079048
  H      -9.186734     -4.374226      0.052377
  H      -9.976441     -3.006372      0.869198
  H      -7.794792     -2.165510      1.664837
  H      -7.446201     -2.612712     -0.013450
  H      -5.951028     -3.695137      2.009508
  H      -6.433086     -4.694103      0.636837
  H      -6.422723     -3.467623      5.250782
  H      -7.101115     -2.822599      3.756603
  H      -2.188025    -10.751347      9.655382
  H      -1.227960     -9.974611     10.935143
  H      -0.540181    -10.181991      9.308823
  H      -2.941350     -8.374640     10.017373
  H      -1.301377     -7.794489      9.695383
  H      -1.398772     -8.682614      7.376221
  H      -2.994811     -9.385808      7.680936
  H      -4.648956     -7.882868      8.631187
  H      -5.037280     -7.372085      6.976799
  H      -4.153683     -5.552518      9.288482
  H      -5.738810     -5.620869      8.514304
  H      -4.858042     -4.873350      6.388216
  H      -4.377558     -3.702352      7.608460
  H      -2.239762     -2.921060      6.343555
  H      -2.398028     -3.753953      9.244417
  H      -2.879530     -2.245857      8.467799
  H      -0.815051     -1.354201      9.247692
  H      -0.245997     -2.973240      9.682321
  H       1.216598     -2.488886      7.811078
  H      -0.072660     -1.624422      6.941188
  H       0.012905     -4.628629      7.533986
  H      -0.042766     -3.900531      5.913434
  H      -2.083410     -5.779889      8.652076
  H      -1.140290     -6.369725      7.297188
  N      -4.387951     -2.989227      4.703464
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.724838626659
  N      -3.046816     -3.637812      2.301152
  C      -2.932065     -4.590894      1.186266
  C      -2.410552     -5.926872      1.692563
  N      -3.244722     -6.351590      2.833243
  C      -4.477560     -7.028737      2.405292
  C      -5.551885     -6.839698      3.468155
  N      -5.721635     -5.422312      3.834582
  Mo     -3.965880     -4.396564      3.933502
  N      -2.766238     -5.219614      5.317638
  C      -1.782987     -6.154651      4.761136
  C      -2.484617     -7.133928      3.832029
  H      -1.268302     -6.734624      5.536326
  H      -0.990305     -5.612912      4.211425
  H      -3.192301     -7.717568      4.434692
  H      -1.780023     -7.824423      3.331263
  H      -6.478783     -7.264879      3.056862
  H      -5.311568     -7.439211      4.366908
  H      -4.824980     -6.548568      1.478485
  H      -4.292950     -8.100203      2.197100
  H      -2.265779     -4.226254      0.397903
  H      -3.909564     -4.731800      0.688491
  H      -1.381814     -5.793981      2.054795
  H      -2.406664     -6.699158      0.900723
  C      -0.587664     -1.034908     -3.442090
  C      -1.235839     -0.844974     -2.071603
  C      -2.103172     -2.054952     -1.686220
  N      -2.787669     -2.012739     -0.399775
  C      -3.814230     -0.983400     -0.289658
  C      -4.627595     -1.230286      0.974195
  C      -3.724636     -1.220494      2.206267
  C      -2.556408     -2.233986      2.104443
  C      -1.505510     -1.969287      3.229957
  C      -1.016546     -0.504010      3.395013
  C       0.488942     -0.599367      3.688791
  C       0.929746     -1.803846      2.849825
  C      -0.204077     -2.812242      3.080988
  C      -1.876496     -1.992560      0.738328
  C     -10.591964     -0.203349      5.828476
  C     -10.269091     -1.697407      5.818399
  C      -8.831474     -1.965165      5.372487
  N      -8.547606     -3.376396      5.155760
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  C      -7.948535     -5.524098      6.204291
  C      -8.016911     -5.940336      4.737427
  C      -7.151087     -4.991492      3.862409
  C      -7.684123     -5.002873      2.390510
  C      -9.159413     -4.544801      2.213867
  C      -9.176023     -3.711490      0.922932
  C      -7.820599     -2.997593      0.954294
  C      -6.861250     -4.086003      1.451829
  C      -7.259926     -3.579892      4.488641
  C      -1.424019     -9.873773      9.944351
  C      -2.020906     -8.537067      9.506716
  C      -2.334368     -8.514849      8.001090
  N      -2.988206     -7.322252      7.481769
  C      -4.396646     -7.169821      7.892674
  C      -4.699457     -5.741090      8.332025
  C      -4.267313     -4.762486      7.240839
  C      -2.776373     -4.945210      6.783024
  C      -1.974235     -3.642553      7.066592
  C      -2.151190     -3.002095      8.474081
  C      -0.790638     -2.342652      8.822922
  C       0.036609     -2.416091      7.526778
  C      -0.448189     -3.719012      6.888332
  C      -2.194895     -6.108688      7.607665
  H       0.036047     -0.172931     -3.717771
  H      -1.350837     -1.161798     -4.225325
  H       0.053172     -1.930176     -3.455124
  H      -1.856948      0.065144     -2.077740
  H      -0.454774     -0.689590     -1.310042
  H      -2.872621     -2.201223     -2.464729
  H      -1.469152     -2.960733     -1.693658
  H      -3.374821      0.040652     -0.248384
  H      -4.451044     -1.033953     -1.187183
  H      -5.409076     -0.461003      1.076558
  H      -5.142621     -2.195828      0.878355
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  H      -4.289057     -1.445190      3.121740
  H      -2.018129     -2.266798      4.153526
  H      -1.159568      0.064697      2.463194
  H      -1.573145      0.026769      4.179252
  H       1.029817      0.326896      3.446176
  H       0.657774     -0.814671      4.756577
  H       0.977838     -1.516001      1.786568
  H       1.917630     -2.195952      3.132429
  H      -0.015084     -3.353854      4.018202
  H      -0.277247     -3.572307      2.291478
  H      -1.083438     -2.733329      0.554348
  H      -1.362324     -1.012145      0.821218
  H      -9.916505      0.343563      6.503794
  H     -10.482352      0.230760      4.823095
  H     -11.621886     -0.018979      6.164948
  H     -10.435277     -2.114534      6.824165
  H     -10.950552     -2.229166      5.134402
  H      -8.129460     -1.519085      6.117571
  H      -8.655607     -1.442438      4.417386
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  H      -8.136527     -3.610494      7.236490
  H      -6.891839     -5.471647      6.504488
  H      -8.429442     -6.270093      6.853686
  H      -7.700485     -6.983937      4.618729
  H      -9.059192     -5.884771      4.391753
  H      -7.600654     -6.042855      2.036622
  H      -9.853719     -5.396130      2.169243
  H      -9.454915     -3.924736      3.072694
  H      -9.227176     -4.370975      0.039808
  H     -10.032784     -3.023384      0.871288
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  H      -7.508232     -2.571874     -0.010048
  H      -5.985313     -3.673205      1.971622
  H      -6.475174     -4.661886      0.596797
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  H      -7.145638     -2.812034      3.711796
  H      -2.123607    -10.700799      9.748452
  H      -1.189329     -9.880052     11.018111
  H      -0.493226    -10.090294      9.397367
  H      -2.944968     -8.339837     10.075510
  H      -1.323133     -7.719625      9.748351
  H      -1.390931     -8.655178      7.441551
  H      -2.972948     -9.380924      7.754856
  H      -4.640438     -7.875424      8.706180
  H      -5.056761     -7.425859      7.040637
  H      -4.202257     -5.521098      9.290352
  H      -5.781088     -5.638531      8.511454
  H      -4.906544     -4.944168      6.367470
  H      -4.455111     -3.726225      7.546622
  H      -2.356377     -2.920434      6.326215
  H      -2.421872     -3.755035      9.228841
  H      -2.964120     -2.263880      8.462446
  H      -0.904386     -1.314698      9.194366
  H      -0.283013     -2.916767      9.613162
  H       1.121057     -2.392777      7.707412
  H      -0.211090     -1.566560      6.869384
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  H      -0.144884     -3.838790      5.840069
  H      -2.099504     -5.744144      8.651723
  H      -1.169863     -6.351811      7.299092
  N      -4.374780     -2.973385      4.712931
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.726812618406
  N      -3.004025     -3.649065      2.332801
  C      -2.889447     -4.593345      1.214074
  C      -2.378822     -5.938434      1.702724
  N      -3.212575     -6.388102      2.823270
  C      -4.460720     -7.020140      2.391715
  C      -5.532220     -6.806307      3.448668
  N      -5.689171     -5.390340      3.805809
  Mo     -3.932881     -4.384362      3.973185
  N      -2.761898     -5.277785      5.334262
  C      -1.787627     -6.222720      4.787552
  C      -2.476352     -7.177162      3.825348
  H      -1.313984     -6.823692      5.573026
  H      -0.965586     -5.691073      4.271118
  H      -3.200094     -7.772522      4.398320
  H      -1.761333     -7.864756      3.334959
  H      -6.468384     -7.218005      3.042754
  H      -5.302828     -7.401851      4.353626
  H      -4.785852     -6.526657      1.463953
  H      -4.314397     -8.097111      2.177378
  H      -2.213110     -4.224989      0.435868
  H      -3.865025     -4.716739      0.706835
  H      -1.350739     -5.818910      2.073095
  H      -2.366584     -6.689960      0.889889
  C      -0.756898     -1.017291     -3.467048
  C      -1.357656     -0.833219     -2.075804
  C      -2.209660     -2.045527     -1.665795
  N      -2.848186     -2.012417     -0.355478
  C      -3.871166     -0.984906     -0.211715
  C      -4.631977     -1.208614      1.087353
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  C      -2.530092     -2.231845      2.133122
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  C      -0.976559     -0.525749      3.450496
  C       0.538387     -0.605462      3.687283
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  C      -1.895491     -1.987108      0.746017
  C     -10.638053     -0.222080      5.791943
  C     -10.300607     -1.711468      5.772126
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  C      -7.985843     -5.917307      4.699968
  C      -7.122433     -4.959162      3.832160
  C      -7.640170     -4.980103      2.357672
  C      -9.120048     -4.544340      2.166844
  C      -9.136852     -3.723224      0.868331
  C      -7.792265     -2.989843      0.906853
  C      -6.820789     -4.060757      1.419837
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  C      -1.454774     -9.875794     10.003246
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  C      -2.368783     -8.527236      8.056129
  N      -3.009702     -7.331449      7.528749
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  C      -4.686961     -5.710569      8.365222
  C      -4.246789     -4.765814      7.249725
  C      -2.763040     -4.970814      6.796622
  C      -1.950310     -3.677023      7.065113
  C      -2.163280     -2.982769      8.442310
  C      -0.803513     -2.334794      8.812109
  C       0.068843     -2.478299      7.552680
  C      -0.422620     -3.793755      6.948015
  C      -2.194116     -6.131330      7.632104
  H      -0.143749     -0.154884     -3.763933
  H      -1.544671     -1.143797     -4.225606
  H      -0.115251     -1.911180     -3.506746
  H      -1.977284      0.077586     -2.055127
  H      -0.551486     -0.678470     -1.340849
  H      -3.004522     -2.190364     -2.418539
  H      -1.576239     -2.951113     -1.702009
  H      -3.433811      0.041188     -0.206563
  H      -4.544802     -1.047516     -1.081308
  H      -5.391128     -0.421067      1.218278
  H      -5.175736     -2.159451      1.013978
  H      -3.236431     -0.206458      2.366497
  H      -4.206139     -1.408603      3.223718
  H      -1.897772     -2.355311      4.152215
  H      -1.166855      0.092856      2.560250
  H      -1.516091     -0.053298      4.282679
  H       1.053706      0.346530      3.494112
  H       0.746164     -0.889888      4.732465
  H       0.971760     -1.379002      1.712404
  H       1.979025     -2.125403      2.969631
  H       0.111761     -3.403369      3.831480
  H      -0.222297     -3.483171      2.108350
  H      -1.102419     -2.719845      0.536362
  H      -1.383070     -1.004724      0.806810
  H      -9.965174      0.329650      6.465889
  H     -10.537671      0.220601      4.789277
  H     -11.667523     -0.046741      6.134076
  H     -10.460472     -2.137193      6.775176
  H     -10.980787     -2.247458      5.090002
  H      -8.161767     -1.500043      6.052350
  H      -8.701128     -1.443815      4.358188
  H      -9.677624     -4.281106      6.627896
  H      -8.133481     -3.589022      7.186985
  H      -6.890213     -5.459377      6.485255
  H      -8.428654     -6.259665      6.806535
  H      -7.658275     -6.957180      4.576879
  H      -9.025077     -5.875278      4.343016
  H      -7.545584     -6.019726      2.008159
  H      -9.804653     -5.403560      2.133620
  H      -9.426591     -3.916873      3.017305
  H      -9.171311     -4.390230     -0.009764
  H     -10.003489     -3.049120      0.801431
  H      -7.850557     -2.156423      1.626913
  H      -7.475209     -2.558615     -0.053353
  H      -5.951451     -3.636565      1.940568
  H      -6.417854     -4.638447      0.573522
  H      -6.428224     -3.371797      5.157289
  H      -7.155334     -2.781680      3.678133
  H      -2.158763    -10.701712      9.818553
  H      -1.211909     -9.878272     11.075121
  H      -0.528872    -10.103879      9.452751
  H      -2.964171     -8.330869     10.133832
  H      -1.343232     -7.724535      9.791279
  H      -1.431461     -8.687471      7.492020
  H      -3.018532     -9.388539      7.821586
  H      -4.646633     -7.834951      8.791607
  H      -5.086485     -7.420465      7.121821
  H      -4.182108     -5.477209      9.316450
  H      -5.765480     -5.586256      8.548447
  H      -4.892691     -4.958058      6.382299
  H      -4.422912     -3.717419      7.522189
  H      -2.290122     -2.972891      6.287764
  H      -2.475062     -3.699689      9.215522
  H      -2.962438     -2.232590      8.373607
  H      -0.907605     -1.291469      9.140642
  H      -0.336405     -2.885753      9.642996
  H       1.146330     -2.467771      7.771210
  H      -0.134170     -1.651796      6.850814
  H      -0.047249     -4.630299      7.561504
  H      -0.081782     -3.962949      5.920327
  H      -2.077249     -5.755289      8.669885
  H      -1.174974     -6.394695      7.318570
  N      -4.299074     -2.956276      4.789299
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.728145168885
  N      -3.075945     -3.620588      2.318816
  C      -2.954978     -4.566016      1.202405
  C      -2.413903     -5.901616      1.684412
  N      -3.220273     -6.381574      2.804003
  C      -4.473108     -7.010248      2.393630
  C      -5.532643     -6.793313      3.458683
  N      -5.703485     -5.376311      3.800745
  Mo     -3.971029     -4.341420      3.987790
  N      -2.779828     -5.252661      5.318314
  C      -1.796053     -6.186462      4.772136
  C      -2.468920     -7.146767      3.805830
  H      -1.326595     -6.787159      5.560572
  H      -0.973647     -5.648773      4.260165
  H      -3.181466     -7.761453      4.373929
  H      -1.736936     -7.822262      3.322734
  H      -6.470582     -7.218569      3.071073
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  H      -4.806369     -6.521164      1.466454
  H      -4.337766     -8.089849      2.180454
  H      -2.289687     -4.190334      0.417839
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  H      -1.384476     -5.762363      2.046602
  H      -2.384689     -6.641991      0.860167
  C      -0.674531     -1.026861     -3.446314
  C      -1.284289     -0.829197     -2.061662
  C      -2.183988     -2.012794     -1.670143
  N      -2.838327     -1.967424     -0.366850
  C      -3.826881     -0.906450     -0.235463
  C      -4.608232     -1.099711      1.054121
  C      -3.672085     -1.150851      2.256951
  C      -2.560245     -2.207920      2.124217
  C      -1.487987     -1.995932      3.238022
  C      -0.904663     -0.562094      3.394066
  C       0.587066     -0.756128      3.701253
  C       0.954485     -1.987812      2.868944
  C      -0.243398     -2.921881      3.087409
  C      -1.898933     -1.970801      0.745912
  C     -10.656243     -0.226975      5.814484
  C     -10.314312     -1.714618      5.804314
  C      -8.891569     -1.967169      5.312952
  N      -8.578961     -3.377174      5.120432
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  C      -6.844943     -4.147660      1.396224
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  N      -2.981042     -7.311624      7.503380
  C      -4.376412     -7.161880      7.954488
  C      -4.672548     -5.725593      8.368877
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  C      -2.779819     -4.943669      6.786091
  C      -1.998593     -3.637023      7.072008
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  C      -2.185535     -6.098792      7.611726
  H      -0.027074     -0.186003     -3.732989
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  H      -0.481526     -0.707900     -1.316488
  H      -2.973426     -2.124475     -2.434351
  H      -1.583341     -2.940727     -1.707416
  H      -3.355899      0.105126     -0.229304
  H      -4.493426     -0.947184     -1.112320
  H      -5.331493     -0.277578      1.179084
  H      -5.195662     -2.022627      0.967775
  H      -3.180762     -0.166796      2.344801
  H      -4.217472     -1.314370      3.195537
  H      -2.009932     -2.247427      4.170740
  H      -1.007462      0.011145      2.459854
  H      -1.432474      0.008500      4.170999
  H       1.193660      0.131590      3.469777
  H       0.728288     -0.981731      4.771265
  H       1.026986     -1.703402      1.805519
  H       1.914702     -2.441962      3.153618
  H      -0.094302     -3.494268      4.012840
  H      -0.360374     -3.663995      2.287585
  H      -1.118592     -2.716777      0.542328
  H      -1.363759     -1.000901      0.817487
  H      -9.966894      0.336735      6.461842
  H     -10.585701      0.204975      4.804178
  H     -11.676386     -0.048730      6.182800
  H     -10.446276     -2.128105      6.816636
  H     -11.012282     -2.262958      5.149925
  H      -8.170009     -1.484267      6.016013
  H      -8.758605     -1.464230      4.339585
  H      -9.647454     -4.258194      6.692620
  H      -8.085895     -3.559599      7.188574
  H      -6.874732     -5.458672      6.505066
  H      -8.413336     -6.243788      6.847327
  H      -7.665616     -6.958228      4.614779
  H      -9.037812     -5.884117      4.394192
  H      -7.613592     -6.066979      2.051284
  H      -9.852951     -5.397766      2.178013
  H      -9.435088     -3.892443      3.008065
  H      -9.212967     -4.465400     -0.004226
  H     -10.008933     -3.082195      0.770259
  H      -7.832160     -2.216195      1.558561
  H      -7.476794     -2.669039     -0.113093
  H      -5.956710     -3.735640      1.892581
  H      -6.465318     -4.762235      0.564737
  H      -6.448152     -3.337286      5.124462
  H      -7.215386     -2.793231      3.650682
  H      -2.028199    -10.692318      9.741700
  H      -1.082461     -9.863893     10.995196
  H      -0.418003    -10.053460      9.361113
  H      -2.881257     -8.341822     10.099202
  H      -1.280196     -7.696534      9.740577
  H      -1.379819     -8.639677      7.431409
  H      -2.948061     -9.373265      7.774760
  H      -4.586090     -7.849349      8.792987
  H      -5.063210     -7.440792      7.130406
  H      -4.158542     -5.485005      9.313700
  H      -5.750153     -5.618649      8.568024
  H      -4.912178     -4.981855      6.386368
  H      -4.462911     -3.728637      7.514027
  H      -2.384865     -2.915986      6.332812
  H      -2.466655     -3.752725      9.233553
  H      -3.017375     -2.272027      8.457145
  H      -0.968810     -1.301550      9.211853
  H      -0.340289     -2.896683      9.634468
  H       1.079016     -2.359548      7.742769
  H      -0.250054     -1.550673      6.889806
  H      -0.054446     -4.551463      7.475290
  H      -0.154960     -3.817497      5.865403
  H      -2.067891     -5.730097      8.652378
  H      -1.161895     -6.339896      7.292726
  N      -4.329683     -2.918280      4.817642
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.728135973667
  N      -2.998946     -3.670011      2.337649
  C      -2.854645     -4.615109      1.223931
  C      -2.329323     -5.952337      1.723978
  N      -3.174315     -6.433285      2.816134
  C      -4.421582     -7.051474      2.368301
  C      -5.514327     -6.821593      3.399127
  N      -5.683535     -5.398866      3.728333
  Mo     -3.948539     -4.384492      3.975449
  N      -2.806302     -5.304494      5.343803
  C      -1.809123     -6.242032      4.827721
  C      -2.457796     -7.200038      3.841249
  H      -1.365277     -6.847541      5.626911
  H      -0.971089     -5.707986      4.338394
  H      -3.187994     -7.811201      4.389358
  H      -1.712488     -7.879874      3.384493
  H      -6.440342     -7.246186      2.985768
  H      -5.296625     -7.402765      4.317349
  H      -4.721324     -6.564043      1.429315
  H      -4.292000     -8.133563      2.163766
  H      -2.168637     -4.245992      0.454494
  H      -3.819915     -4.755928      0.701774
  H      -1.313196     -5.810025      2.120462
  H      -2.269455     -6.690341      0.898750
  C      -0.857064     -0.945837     -3.469950
  C      -1.430915     -0.783605     -2.065123
  C      -2.260092     -2.011252     -1.653621
  N      -2.878909     -2.002209     -0.331924
  C      -3.919230     -0.995645     -0.167031
  C      -4.653662     -1.236859      1.143379
  C      -3.682103     -1.243976      2.318998
  C      -2.524659     -2.245658      2.147488
  C      -1.443031     -1.998085      3.248287
  C      -0.910372     -0.545446      3.398806
  C       0.584866     -0.688536      3.715363
  C       0.999619     -1.906358      2.884488
  C      -0.167483     -2.880615      3.094859
  C      -1.911074     -1.960806      0.756903
  C     -10.443207     -0.122160      5.811586
  C     -10.155948     -1.621274      5.778778
  C      -8.749874     -1.917785      5.263665
  N      -8.487573     -3.336585      5.060082
  C      -8.518265     -4.094751      6.315871
  C      -7.909514     -5.492111      6.117450
  C      -7.993609     -5.896892      4.651173
  C      -7.119305     -4.966836      3.760927
  C      -7.661311     -4.986515      2.290838
  C      -9.149253     -4.565604      2.125886
  C      -9.201175     -3.756354      0.821885
  C      -7.869991     -3.001485      0.834379
  C      -6.872589     -4.055480      1.334908
  C      -7.213322     -3.550715      4.369727
  C      -1.315971     -9.837838     10.000898
  C      -1.967986     -8.525899      9.573640
  C      -2.318498     -8.522444      8.076420
  N      -3.003591     -7.345635      7.560402
  C      -4.401316     -7.210185      8.010448
  C      -4.723932     -5.769988      8.393741
  C      -4.323623     -4.835995      7.256045
  C      -2.829452     -4.984540      6.809092
  C      -2.064676     -3.661514      7.079997
  C      -2.235636     -3.033338      8.493566
  C      -0.891942     -2.330328      8.816121
  C      -0.086503     -2.374700      7.506648
  C      -0.541592     -3.689341      6.872364
  C      -2.225111     -6.120511      7.657053
  H      -0.261639     -0.072523     -3.771357
  H      -1.658330     -1.075602     -4.213844
  H      -0.204587     -1.830624     -3.532346
  H      -2.059097      0.120218     -2.020870
  H      -0.610895     -0.628776     -1.345532
  H      -3.065594     -2.157902     -2.394444
  H      -1.615933     -2.908074     -1.712526
  H      -3.502943      0.039402     -0.168562
  H      -4.608177     -1.068336     -1.024030
  H      -5.415554     -0.455294      1.292571
  H      -5.188887     -2.193160      1.071221
  H      -3.240350     -0.237274      2.403641
  H      -4.196526     -1.446826      3.268290
  H      -1.947880     -2.265760      4.185628
  H      -1.027616      0.018102      2.460392
  H      -1.460055      0.011173      4.170458
  H       1.161794      0.219434      3.487202
  H       0.726623     -0.909559      4.786360
  H       1.070529     -1.619598      1.821711
  H       1.972033     -2.328057      3.177270
  H      -0.001655     -3.451988      4.018742
  H      -0.256411     -3.623320      2.291865
  H      -1.096729     -2.661775      0.526317
  H      -1.430568     -0.962446      0.826197
  H      -9.724397      0.407156      6.455552
  H     -10.371640      0.318883      4.805570
  H     -11.450903      0.087049      6.197021
  H     -10.287507     -2.041019      6.788438
  H     -10.882611     -2.135551      5.128303
  H      -8.002071     -1.463470      5.957634
  H      -8.616417     -1.414888      4.290660
  H      -9.565008     -4.179549      6.645013
  H      -7.967210     -3.549858      7.117782
  H      -6.854550     -5.502038      6.425468
  H      -8.428264     -6.219179      6.759151
  H      -7.702194     -6.946454      4.523991
  H      -9.037538     -5.823051      4.313760
  H      -7.566930     -6.024067      1.934362
  H      -9.826611     -5.430808      2.114463
  H      -9.446699     -3.933200      2.975220
  H      -9.238728     -4.431177     -0.050268
  H     -10.079781     -3.096968      0.763557
  H      -7.931518     -2.167061      1.553286
  H      -7.580728     -2.568557     -0.133931
  H      -5.997511     -3.621456      1.837230
  H      -6.477214     -4.629857      0.482705
  H      -6.358133     -3.374351      5.047699
  H      -7.117835     -2.793066      3.578158
  H      -1.988717    -10.691376      9.824682
  H      -1.054475     -9.835362     11.068493
  H      -0.391167    -10.026569      9.433753
  H      -2.881075     -8.353409     10.167089
  H      -1.292152     -7.683984      9.794148
  H      -1.387104     -8.654666      7.495600
  H      -2.946014     -9.403406      7.853881
  H      -4.599730     -7.882528      8.863669
  H      -5.082625     -7.518664      7.192919
  H      -4.218833     -5.501122      9.335283
  H      -5.804231     -5.677290      8.585102
  H      -4.958046     -5.076344      6.392686
  H      -4.547715     -3.790278      7.499788
  H      -2.486612     -2.945512      6.355906
  H      -2.467142     -3.794423      9.252786
  H      -3.073849     -2.323566      8.498119
  H      -1.029787     -1.308487      9.195947
  H      -0.350812     -2.889458      9.595348
  H       0.999702     -2.312392      7.665983
  H      -0.372712     -1.533501      6.853647
  H      -0.086237     -4.529249      7.423328
  H      -0.252765     -3.792624      5.818340
  H      -2.121685     -5.738057      8.693967
  H      -1.196849     -6.352250      7.348029
  N      -4.336037     -2.954483      4.783879
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.729240571784
  N      -3.039331     -3.653775      2.330901
  C      -2.904279     -4.596910      1.214063
  C      -2.360844     -5.930646      1.708989
  N      -3.189629     -6.419045      2.814010
  C      -4.436817     -7.054100      2.383181
  C      -5.521858     -6.826112      3.424655
  N      -5.704274     -5.399180      3.737148
  Mo     -3.973557     -4.373152      3.973539
  N      -2.816804     -5.281330      5.338653
  C      -1.809287     -6.207193      4.816403
  C      -2.451168     -7.175734      3.833576
  H      -1.351147     -6.807185      5.611420
  H      -0.982265     -5.662114      4.322044
  H      -3.165065     -7.798180      4.389698
  H      -1.698037     -7.843335      3.370326
  H      -6.446072     -7.270424      3.028709
  H      -5.283904     -7.391889      4.346742
  H      -4.751151     -6.578360      1.442987
  H      -4.298157     -8.136679      2.187380
  H      -2.232767     -4.222294      0.434039
  H      -3.875565     -4.747293      0.707318
  H      -1.342277     -5.776544      2.093836
  H      -2.303555     -6.669010      0.883644
  C      -0.852687     -0.941798     -3.452151
  C      -1.387816     -0.776634     -2.031742
  C      -2.292573     -1.954386     -1.633607
  N      -2.887412     -1.933809     -0.301102
  C      -3.859143     -0.866628     -0.093990
  C      -4.589734     -1.097474      1.222118
  C      -3.604387     -1.195408      2.384683
  C      -2.500093     -2.252118      2.166163
  C      -1.378278     -2.086935      3.239475
  C      -0.843381     -0.648670      3.486255
  C       0.662216     -0.810454      3.735999
  C       1.048547     -1.946967      2.784522
  C      -0.108972     -2.942358      2.947445
  C      -1.899102     -1.976549      0.770383
  C     -10.531322     -0.147936      5.761352
  C     -10.220713     -1.643359      5.750620
  C      -8.815312     -1.926485      5.224518
  N      -8.530457     -3.344733      5.050367
  C      -8.535293     -4.071440      6.324328
  C      -7.912659     -5.466367      6.151233
  C      -7.995970     -5.906213      4.693439
  C      -7.144098     -4.982521      3.777884
  C      -7.698558     -5.041090      2.315382
  C      -9.175964     -4.586076      2.145186
  C      -9.211472     -3.814630      0.817614
  C      -7.860233     -3.093837      0.806698
  C      -6.891237     -4.161228      1.328964
  C      -7.256563     -3.554034      4.356801
  C      -1.273062     -9.823841      9.970942
  C      -1.939746     -8.514401      9.556466
  C      -2.307868     -8.507918      8.063325
  N      -3.001523     -7.330819      7.558856
  C      -4.396526     -7.201472      8.022581
  C      -4.728828     -5.760493      8.397771
  C      -4.335661     -4.828850      7.255162
  C      -2.838738     -4.968129      6.805363
  C      -2.075641     -3.640289      7.066250
  C      -2.273399     -2.978719      8.461515
  C      -0.933312     -2.272919      8.796141
  C      -0.101000     -2.349611      7.504332
  C      -0.548081     -3.677228      6.891426
  C      -2.225676     -6.102763      7.650486
  H      -0.204686     -0.103060     -3.743825
  H      -1.675323     -0.997535     -4.182070
  H      -0.263635     -1.867289     -3.548781
  H      -1.951271      0.166875     -1.952948
  H      -0.545538     -0.698141     -1.325313
  H      -3.119046     -2.027694     -2.362277
  H      -1.712000     -2.891205     -1.723654
  H      -3.377062      0.139270     -0.075355
  H      -4.563725     -0.872405     -0.941311
  H      -5.300402     -0.275595      1.402870
  H      -5.183644     -2.017853      1.133452
  H      -3.112078     -0.215602      2.500483
  H      -4.119719     -1.408494      3.331444
  H      -1.839492     -2.440200      4.171269
  H      -0.995744     -0.012167      2.600812
  H      -1.364502     -0.158445      4.320214
  H       1.228157      0.117642      3.568361
  H       0.842429     -1.125380      4.777923
  H       1.081631     -1.565545      1.749787
  H       2.031383     -2.388865      3.004537
  H       0.095813     -3.600999      3.802550
  H      -0.231408     -3.602441      2.077840
  H      -1.135123     -2.724837      0.509551
  H      -1.354800     -1.012591      0.851933
  H      -9.813422      0.402970      6.388285
  H     -10.477967      0.276403      4.746918
  H     -11.538141      0.051407      6.154887
  H     -10.333558     -2.047260      6.769228
  H     -10.946501     -2.179760      5.117074
  H      -8.067475     -1.443571      5.898925
  H      -8.703384     -1.444348      4.238482
  H      -9.576683     -4.160486      6.670110
  H      -7.979706     -3.500525      7.104574
  H      -6.856419     -5.457356      6.457536
  H      -8.422263     -6.185563      6.809160
  H      -7.686692     -6.953896      4.589003
  H      -9.042101     -5.856739      4.358825
  H      -7.630316     -6.092762      1.993518
  H      -9.876305     -5.433150      2.162219
  H      -9.452375     -3.920638      2.976127
  H      -9.268307     -4.513744     -0.034452
  H     -10.072866     -3.134356      0.742292
  H      -7.895560     -2.239937      1.504479
  H      -7.562205     -2.694685     -0.173207
  H      -6.001408     -3.738541      1.814841
  H      -6.520246     -4.770221      0.489967
  H      -6.402816     -3.356579      5.029666
  H      -7.173859     -2.811418      3.549795
  H      -1.941603    -10.681485      9.797738
  H      -1.000667     -9.823429     11.036003
  H      -0.352752    -10.002299      9.392915
  H      -2.847490     -8.351325     10.161087
  H      -1.267113     -7.668551      9.771851
  H      -1.382626     -8.635954      7.471318
  H      -2.936798     -9.389039      7.845851
  H      -4.582048     -7.868392      8.883157
  H      -5.083433     -7.522840      7.214915
  H      -4.224822     -5.482517      9.337047
  H      -5.809963     -5.674639      8.589236
  H      -4.968881     -5.078404      6.393726
  H      -4.566675     -3.784285      7.496754
  H      -2.478212     -2.939607      6.316491
  H      -2.524097     -3.720828      9.233389
  H      -3.107901     -2.265094      8.432082
  H      -1.075642     -1.241846      9.149027
  H      -0.410450     -2.815815      9.599021
  H       0.982075     -2.288408      7.685208
  H      -0.369786     -1.522708      6.825515
  H      -0.107130     -4.505654      7.470445
  H      -0.238995     -3.805263      5.845620
  H      -2.118096     -5.720960      8.686792
  H      -1.199351     -6.331779      7.334243
  N      -4.370410     -2.954465      4.770679
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.728380532018
  N      -3.063111     -3.596997      2.400963
  C      -2.959640     -4.521936      1.267086
  C      -2.403333     -5.865657      1.720106
  N      -3.207952     -6.379723      2.828287
  C      -4.468226     -6.993071      2.414281
  C      -5.525123     -6.774937      3.485218
  N      -5.702396     -5.353261      3.814951
  Mo     -3.960567     -4.342329      4.051856
  N      -2.780481     -5.289962      5.368180
  C      -1.792551     -6.215240      4.808872
  C      -2.457243     -7.159132      3.817888
  H      -1.328357     -6.836221      5.583355
  H      -0.968162     -5.668232      4.313244
  H      -3.164267     -7.789816      4.373923
  H      -1.714962     -7.821132      3.329757
  H      -6.461170     -7.216363      3.111879
  H      -5.261293     -7.347759      4.395548
  H      -4.798513     -6.497177      1.490153
  H      -4.345763     -8.073183      2.196031
  H      -2.310409     -4.133052      0.474886
  H      -3.945472     -4.662639      0.786516
  H      -1.377862     -5.717468      2.087786
  H      -2.361526     -6.583983      0.876257
  C      -0.995136     -0.948886     -3.426916
  C      -1.485112     -0.768320     -1.992052
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  N      -2.941810     -1.896937     -0.208025
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  C      -4.583281     -1.023268      1.362317
  C      -3.559402     -1.118662      2.490443
  C      -2.492709     -2.206142      2.243880
  C      -1.331204     -2.083908      3.277610
  C      -0.703254     -0.674995      3.470485
  C       0.799043     -0.920179      3.664075
  C       1.078521     -2.095721      2.723168
  C      -0.126584     -3.018412      2.954781
  C      -1.923955     -1.940826      0.834655
  C     -10.842990     -0.261451      5.554269
  C     -10.486982     -1.746864      5.550092
  C      -9.033532     -1.979910      5.143945
  N      -8.689324     -3.385459      4.972935
  C      -8.772656     -4.131841      6.232619
  C      -8.091215     -5.503255      6.092870
  C      -8.030051     -5.919416      4.627602
  C      -7.148534     -4.950561      3.792062
  C      -7.617333     -5.003940      2.302130
  C      -9.097896     -4.595710      2.062427
  C      -9.092441     -3.820113      0.737744
  C      -7.767671     -3.052953      0.797218
  C      -6.788012     -4.086143      1.369064
  C      -7.352279     -3.540412      4.391649
  C      -1.312622     -9.848460     10.003873
  C      -1.931609     -8.513529      9.596466
  C      -2.341681     -8.502449      8.114449
  N      -2.991788     -7.297510      7.618086
  C      -4.365682     -7.098578      8.117731
  C      -4.623953     -5.637676      8.473533
  C      -4.212042     -4.742372      7.309092
  C      -2.737688     -4.957444      6.829817
  C      -1.917973     -3.660031      7.052600
  C      -2.039049     -2.983019      8.449520
  C      -0.659351     -2.333638      8.732412
  C       0.119991     -2.448122      7.410756
  C      -0.402173     -3.758113      6.819288
  C      -2.156603     -6.106687      7.676414
  H      -0.349443     -0.118055     -3.744891
  H      -1.840209     -1.003067     -4.130714
  H      -0.417286     -1.880154     -3.534242
  H      -2.038105      0.180470     -1.903344
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  H      -3.234725     -2.009120     -2.259929
  H      -1.815559     -2.876995     -1.653950
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  H      -4.631695     -0.831893     -0.804112
  H      -5.279512     -0.192529      1.557605
  H      -5.184929     -1.940755      1.306512
  H      -3.040644     -0.148802      2.567857
  H      -4.043552     -1.301814      3.458261
  H      -1.778005     -2.392369      4.233021
  H      -0.852952     -0.049306      2.577042
  H      -1.160308     -0.137218      4.312619
  H       1.410818     -0.030810      3.453460
  H       1.003183     -1.224135      4.704246
  H       1.089496     -1.737194      1.679945
  H       2.042531     -2.590008      2.912019
  H       0.075460     -3.672797      3.813493
  H      -0.322627     -3.684618      2.103587
  H      -1.173131     -2.696084      0.557210
  H      -1.371046     -0.980516      0.898028
  H     -10.199571      0.299633      6.249178
  H     -10.714399      0.180960      4.554465
  H     -11.885847     -0.098128      5.860695
  H     -10.674817     -2.169953      6.549482
  H     -11.138872     -2.294173      4.849266
  H      -8.361801     -1.487090      5.887918
  H      -8.851516     -1.476587      4.179166
  H      -9.834444     -4.259095      6.493040
  H      -8.300591     -3.555065      7.062161
  H      -7.068968     -5.467190      6.493575
  H      -8.633566     -6.251049      6.690026
  H      -7.669426     -6.952366      4.534635
  H      -9.045558     -5.908532      4.206965
  H      -7.497877     -6.048696      1.972217
  H      -9.771488     -5.464262      2.043781
  H      -9.434283     -3.941966      2.880852
  H      -9.081786     -4.516723     -0.118000
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  H      -7.869418     -2.201818      1.491803
  H      -7.438186     -2.642608     -0.167657
  H      -5.943744     -3.634271      1.907995
  H      -6.346139     -4.674378      0.549672
  H      -6.572868     -3.339149      5.144574
  H      -7.218330     -2.774043      3.614521
  H      -2.023323    -10.676469      9.856745
  H      -1.010746     -9.852272     11.060866
  H      -0.417951    -10.072132      9.402060
  H      -2.813166     -8.304509     10.225047
  H      -1.215691     -7.697247      9.784373
  H      -1.440984     -8.680167      7.498035
  H      -3.018355     -9.353728      7.923560
  H      -4.555869     -7.740367      8.996488
  H      -5.088040     -7.404269      7.335456
  H      -4.088702     -5.367907      9.397556
  H      -5.695878     -5.499528      8.684500
  H      -4.872872     -4.972011      6.461800
  H      -4.385073     -3.683671      7.540928
  H      -2.321700     -2.950090      6.312386
  H      -2.294916     -3.708257      9.235353
  H      -2.842418     -2.233862      8.442993
  H      -0.745127     -1.296846      9.086688
  H      -0.130129     -2.896429      9.517141
  H       1.210591     -2.429928      7.550631
  H      -0.141163     -1.613146      6.739377
  H       0.027285     -4.603600      7.382646
  H      -0.140824     -3.898854      5.763128
  H      -2.006889     -5.717547      8.704240
  H      -1.149750     -6.386171      7.339486
  N      -4.324017     -2.944809      4.898079
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.730124515549
  N      -3.054777     -3.633000      2.409737
  C      -2.931840     -4.561680      1.280122
  C      -2.375584     -5.902968      1.740986
  N      -3.192370     -6.419221      2.838162
  C      -4.446938     -7.034633      2.408353
  C      -5.519763     -6.813291      3.462420
  N      -5.702002     -5.390045      3.786231
  Mo     -3.969400     -4.377290      4.050516
  N      -2.805281     -5.322251      5.382588
  C      -1.807112     -6.246363      4.840332
  C      -2.453813     -7.193308      3.840042
  H      -1.354862     -6.865802      5.624064
  H      -0.975356     -5.699265      4.356732
  H      -3.166830     -7.826770      4.385557
  H      -1.701016     -7.853118      3.365659
  H      -6.449013     -7.257295      3.076804
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  H      -4.763746     -6.542125      1.477801
  H      -4.321892     -8.115718      2.195635
  H      -2.275708     -4.173960      0.493920
  H      -3.911118     -4.708516      0.788218
  H      -1.355259     -5.751479      2.121706
  H      -2.320259     -6.620762      0.897331
  C      -1.155729     -0.828207     -3.414765
  C      -1.624124     -0.685339     -1.968499
  C      -2.477473     -1.888398     -1.534407
  N      -3.006785     -1.889326     -0.174682
  C      -3.991380     -0.845500      0.085764
  C      -4.640709     -1.087084      1.441888
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  C       0.763110     -0.901848      3.710136
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  C      -1.968314     -1.919645      0.848122
  C     -10.609358     -0.078374      5.449871
  C     -10.302872     -1.573799      5.503854
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  N      -8.584345     -3.299055      4.934670
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  C      -8.025522     -5.867769      4.679799
  C      -7.139604     -4.968801      3.771204
  C      -7.624040     -5.075864      2.287660
  C      -9.091674     -4.634557      2.027888
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  C      -7.713801     -3.193360      0.692846
  C      -6.767565     -4.228790      1.312795
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  N      -2.984944     -7.339480      7.621548
  C      -4.361686     -7.175959      8.125650
  C      -4.653892     -5.722627      8.485067
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  C      -2.783554     -4.992643      6.845074
  C      -1.997179     -3.676324      7.073938
  C      -2.130481     -3.011305      8.474657
  C      -0.768356     -2.323654      8.752786
  C       0.007495     -2.410363      7.426768
  C      -0.480602     -3.731849      6.831953
  C      -2.177429     -6.130156      7.688841
  H      -0.544456      0.028629     -3.731756
  H      -2.011823     -0.900637     -4.103412
  H      -0.549153     -1.737763     -3.546839
  H      -2.206921      0.242682     -1.855145
  H      -0.750405     -0.589082     -1.303825
  H      -3.336428     -1.980140     -2.222118
  H      -1.877128     -2.808756     -1.657506
  H      -3.533885      0.171706      0.073761
  H      -4.742652     -0.872603     -0.719902
  H      -5.351781     -0.276174      1.665022
  H      -5.222488     -2.018558      1.385147
  H      -3.088639     -0.192451      2.622192
  H      -4.047410     -1.376869      3.521103
  H      -1.772780     -2.442166      4.241606
  H      -0.904370     -0.047931      2.631636
  H      -1.216653     -0.176578      4.363850
  H       1.355410      0.005580      3.522176
  H       0.967537     -1.223255      4.745435
  H       1.079487     -1.670391      1.710258
  H       2.049457     -2.525209      2.927756
  H       0.107473     -3.671717      3.801966
  H      -0.285036     -3.660701      2.091336
  H      -1.198522     -2.641739      0.540951
  H      -1.447600     -0.942086      0.921819
  H      -9.919008      0.492068      6.089921
  H     -10.508717      0.311455      4.425262
  H     -11.632430      0.135270      5.790071
  H     -10.461760     -1.941860      6.529578
  H     -11.001565     -2.130825      4.857945
  H      -8.158311     -1.371500      5.741547
  H      -8.719317     -1.425185      4.055730
  H      -9.688903     -4.057748      6.543296
  H      -8.105579     -3.388980      7.010195
  H      -6.975132     -5.375451      6.487188
  H      -8.560937     -6.086302      6.774834
  H      -7.706930     -6.916113      4.622834
  H      -9.055530     -5.835858      4.297344
  H      -7.537360     -6.137280      2.005500
  H      -9.791292     -5.482128      2.050423
  H      -9.407824     -3.932986      2.813838
  H      -9.072253     -4.657834     -0.154813
  H      -9.921348     -3.251131      0.518482
  H      -7.789639     -2.308352      1.347142
  H      -7.369100     -2.837519     -0.288426
  H      -5.908442     -3.780659      1.830404
  H      -6.346199     -4.868429      0.521693
  H      -6.460722     -3.306686      5.009172
  H      -7.162541     -2.804830      3.480059
  H      -1.938792    -10.713109      9.832152
  H      -0.943116     -9.876384     11.041797
  H      -0.347601    -10.069900      9.380540
  H      -2.779469     -8.361788     10.220666
  H      -1.196120     -7.716703      9.781843
  H      -1.404119     -8.686415      7.488769
  H      -2.965447     -9.398096      7.911360
  H      -4.533697     -7.823629      9.004041
  H      -5.079319     -7.496499      7.344490
  H      -4.124327     -5.441905      9.409365
  H      -5.728553     -5.610596      8.697006
  H      -4.918781     -5.061137      6.474784
  H      -4.464452     -3.762524      7.556266
  H      -2.423380     -2.972408      6.340888
  H      -2.360570     -3.748209      9.257721
  H      -2.955361     -2.285838      8.476478
  H      -0.881990     -1.291149      9.111662
  H      -0.219014     -2.874018      9.532544
  H       1.097855     -2.362292      7.561571
  H      -0.279553     -1.580617      6.758993
  H      -0.024668     -4.568334      7.388124
  H      -0.222001     -3.858824      5.773112
  H      -2.040710     -5.742655      8.719301
  H      -1.163015     -6.384370      7.353208
  N      -4.353819     -2.971255      4.892390
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.729698189974
  N      -3.021188     -3.650718      2.349570
  C      -2.874279     -4.601664      1.238757
  C      -2.348737     -5.943882      1.734397
  N      -3.197025     -6.435929      2.819095
  C      -4.452912     -7.045858      2.381372
  C      -5.538894     -6.792688      3.418308
  N      -5.713548     -5.359596      3.709943
  Mo     -3.971387     -4.363771      3.983290
  N      -2.836472     -5.300075      5.349124
  C      -1.838202     -6.242029      4.839208
  C      -2.482492     -7.198695      3.845743
  H      -1.403952     -6.853257      5.640086
  H      -0.993852     -5.711807      4.357894
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  H      -1.730344     -7.875795      3.395445
  H      -6.466369     -7.237809      3.031470
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  H      -4.753013     -6.570518      1.436753
  H      -4.336413     -8.132485      2.192660
  H      -2.191232     -4.234415      0.465505
  H      -3.839461     -4.744920      0.719743
  H      -1.336191     -5.798547      2.137978
  H      -2.281337     -6.674486      0.902671
  C      -0.895488     -0.999832     -3.468632
  C      -1.423346     -0.816495     -2.047463
  C      -2.290712     -2.009532     -1.613158
  N      -2.870650     -1.974386     -0.274562
  C      -3.866838     -0.927659     -0.080825
  C      -4.565608     -1.133496      1.256296
  C      -3.558595     -1.185244      2.398638
  C      -2.467108     -2.252203      2.186513
  C      -1.351685     -2.092035      3.269088
  C      -0.797193     -0.659711      3.502388
  C       0.697671     -0.846569      3.794034
  C       1.085667     -2.001309      2.865041
  C      -0.091454     -2.975641      3.015861
  C      -1.872775     -1.972397      0.788045
  C     -10.527267     -0.101192      5.728183
  C     -10.227340     -1.599093      5.718299
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  N      -8.540851     -3.310325      5.023593
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  C      -1.090162     -9.812355      9.916905
  C      -1.808090     -8.521684      9.529153
  C      -2.204305     -8.512703      8.043204
  N      -2.942742     -7.352530      7.563649
  C      -4.331977     -7.274082      8.051516
  C      -4.713386     -5.841736      8.418286
  C      -4.361234     -4.897642      7.272031
  C      -2.863229     -4.988596      6.816777
  C      -2.147695     -3.637791      7.078182
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  H      -0.274419     -0.149874     -3.785463
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  H      -3.122952     -2.122390     -2.330160
  H      -1.684342     -2.931219     -1.687971
  H      -3.411098      0.090153     -0.103370
  H      -4.587146     -0.979860     -0.913306
  H      -5.286809     -0.319291      1.429560
  H      -5.136173     -2.069515      1.210048
  H      -3.061317     -0.203715      2.468184
  H      -4.056764     -1.363872      3.360304
  H      -1.831591     -2.421351      4.201263
  H      -0.914124     -0.038735      2.600811
  H      -1.330025     -0.143316      4.313168
  H       1.285773      0.068494      3.630998
  H       0.842480     -1.152004      4.844045
  H       1.145572     -1.633718      1.826642
  H       2.056191     -2.456572      3.110600
  H       0.086808     -3.628219      3.882841
  H      -0.206793     -3.642039      2.151689
  H      -1.087944     -2.697444      0.529560
  H      -1.360128     -0.990050      0.857949
  H      -9.810086      0.443377      6.361438
  H     -10.462946      0.323651      4.714524
  H     -11.535799      0.104428      6.114025
  H     -10.349021     -2.002412      6.735940
  H     -10.953056     -2.130183      5.080227
  H      -8.074338     -1.414915      5.882310
  H      -8.698373     -1.405288      4.217722
  H      -9.581711     -4.126149      6.647380
  H      -7.979594     -3.474449      7.073567
  H      -6.871168     -5.435122      6.428551
  H      -8.441129     -6.161939      6.763607
  H      -7.687309     -6.917011      4.547778
  H      -9.049390     -5.825601      4.318470
  H      -7.664624     -6.039305      1.955307
  H      -9.906134     -5.384018      2.162853
  H      -9.471825     -3.870855      2.971174
  H      -9.332290     -4.468615     -0.039555
  H     -10.135098     -3.092328      0.746085
  H      -7.950384     -2.188057      1.475927
  H      -7.654719     -2.638959     -0.213434
  H      -6.039394     -3.684809      1.744146
  H      -6.586902     -4.714983      0.429779
  H      -6.414434     -3.335465      5.018647
  H      -7.171683     -2.768524      3.535859
  H      -1.732412    -10.690205      9.745085
  H      -0.799509     -9.814184     10.977175
  H      -0.174838     -9.952168      9.320660
  H      -2.708877     -8.394924     10.152337
  H      -1.159275     -7.656197      9.740005
  H      -1.286763     -8.606626      7.433160
  H      -2.810279     -9.410523      7.828396
  H      -4.476558     -7.937082      8.923626
  H      -5.017632     -7.633498      7.259469
  H      -4.213947     -5.540712      9.353214
  H      -5.795637     -5.794881      8.616005
  H      -4.990231     -5.167565      6.413092
  H      -4.622028     -3.860631      7.517606
  H      -2.597422     -2.945248      6.348624
  H      -2.543582     -3.761679      9.253329
  H      -3.200942     -2.320616      8.482036
  H      -1.193712     -1.227220      9.165253
  H      -0.456549     -2.778770      9.579943
  H       0.868120     -2.176872      7.641520
  H      -0.530876     -1.452793      6.822379
  H      -0.136770     -4.432959      7.413669
  H      -0.343414     -3.708849      5.805382
  H      -2.111139     -5.718480      8.695282
  H      -1.174736     -6.292219      7.337104
  N      -4.353938     -2.945790      4.795988
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.730803997028
  N      -3.029398     -3.629721      2.410451
  C      -2.895217     -4.563235      1.284775
  C      -2.352409     -5.908667      1.752387
  N      -3.183829     -6.423367      2.839533
  C      -4.440548     -7.032256      2.404684
  C      -5.518245     -6.795647      3.452792
  N      -5.698515     -5.366856      3.758752
  Mo     -3.959118     -4.369761      4.042823
  N      -2.808892     -5.321759      5.384274
  C      -1.811034     -6.252492      4.851730
  C      -2.456627     -7.197603      3.848451
  H      -1.368777     -6.874273      5.639115
  H      -0.972402     -5.711181      4.373051
  H      -3.176477     -7.826209      4.390586
  H      -1.703191     -7.862775      3.382412
  H      -6.447017     -7.243382      3.070911
  H      -5.269335     -7.355289      4.375565
  H      -4.748985     -6.545825      1.468421
  H      -4.322177     -8.116036      2.201808
  H      -2.226805     -4.180015      0.506158
  H      -3.868272     -4.705652      0.780040
  H      -1.336143     -5.761908      2.145626
  H      -2.290436     -6.625142      0.908067
  C      -1.147553     -0.864389     -3.430069
  C      -1.611150     -0.711098     -1.983088
  C      -2.465783     -1.909363     -1.538038
  N      -2.985724     -1.901528     -0.174746
  C      -3.970195     -0.857863      0.085978
  C      -4.608635     -1.092714      1.448413
  C      -3.549329     -1.166039      2.543181
  C      -2.472901     -2.233077      2.259641
  C      -1.304839     -2.105248      3.287748
  C      -0.710422     -0.686249      3.502957
  C       0.793214     -0.904698      3.715396
  C       1.109418     -2.057982      2.757875
  C      -0.077701     -3.010697      2.960915
  C      -1.941252     -1.926548      0.842357
  C     -10.596319     -0.049957      5.424948
  C     -10.289656     -1.545326      5.487058
  C      -8.865051     -1.849924      5.029504
  N      -8.573345     -3.273794      4.920479
  C      -8.613885     -3.950314      6.221151
  C      -7.986633     -5.351627      6.120951
  C      -8.008738     -5.846165      4.678599
  C      -7.138951     -4.948944      3.754260
  C      -7.664248     -5.060507      2.282700
  C      -9.145704     -4.636335      2.074692
  C      -9.174660     -3.920451      0.717028
  C      -7.838022     -3.173032      0.697889
  C      -6.855690     -4.201266      1.275376
  C      -7.273096     -3.503222      4.282336
  C      -1.157439     -9.871955      9.952401
  C      -1.836497     -8.559229      9.568274
  C      -2.251875     -8.543140      8.087628
  N      -2.956164     -7.360094      7.612521
  C      -4.336979     -7.234173      8.114604
  C      -4.670093     -5.788244      8.472491
  C      -4.294852     -4.864686      7.317511
  C      -2.805198     -5.004282      6.850932
  C      -2.047089     -3.674367      7.097792
  C      -2.204737     -3.023664      8.502206
  C      -0.858133     -2.312579      8.797476
  C      -0.067809     -2.375549      7.478580
  C      -0.527881     -3.699660      6.866752
  C      -2.178132     -6.132538      7.692176
  H      -0.536175     -0.010358     -3.754460
  H      -2.006366     -0.940252     -4.115012
  H      -0.542772     -1.775839     -3.557704
  H      -2.191685      0.218888     -1.874180
  H      -0.735499     -0.613148     -1.321129
  H      -3.329697     -2.001539     -2.219526
  H      -1.868868     -2.832079     -1.660215
  H      -3.513934      0.159674      0.065258
  H      -4.727236     -0.891251     -0.714163
  H      -5.322969     -0.284584      1.670839
  H      -5.179369     -2.030459      1.406836
  H      -3.046572     -0.187187      2.607855
  H      -4.004336     -1.362115      3.522612
  H      -1.743970     -2.435002      4.239795
  H      -0.860410     -0.055897      2.612774
  H      -1.190194     -0.166038      4.343733
  H       1.390071      0.000174      3.529217
  H       0.985817     -1.221953      4.753961
  H       1.122970     -1.681664      1.721014
  H       2.081890     -2.534513      2.949083
  H       0.132547     -3.675975      3.810572
  H      -0.251357     -3.665023      2.096818
  H      -1.173689     -2.650852      0.533255
  H      -1.419199     -0.948957      0.910224
  H      -9.903241      0.524111      6.058847
  H     -10.499728      0.332966      4.397329
  H     -11.618164      0.165312      5.767957
  H     -10.443485     -1.906863      6.515970
  H     -10.991224     -2.106328      4.847714
  H      -8.144222     -1.341941      5.714921
  H      -8.712297     -1.404781      4.031453
  H      -9.663689     -4.024791      6.542863
  H      -8.078351     -3.348446      6.992274
  H      -6.945670     -5.330292      6.473496
  H      -8.524554     -6.049449      6.779404
  H      -7.681188     -6.892438      4.628384
  H      -9.042898     -5.825579      4.305905
  H      -7.575559     -6.120134      1.995846
  H      -9.833605     -5.492800      2.116294
  H      -9.444283     -3.941664      2.873534
  H      -9.200763     -4.655087     -0.105883
  H     -10.048461     -3.262306      0.599462
  H      -7.901829     -2.293728      1.360992
  H      -7.540743     -2.807922     -0.295722
  H      -5.981136     -3.745957      1.758635
  H      -6.462475     -4.833959      0.464581
  H      -6.448673     -3.288868      4.985096
  H      -7.158004     -2.786671      3.456235
  H      -1.831326    -10.728094      9.793195
  H      -0.852762     -9.878977     11.008624
  H      -0.255730    -10.044753      9.344392
  H      -2.724023     -8.399119     10.202579
  H      -1.155793     -7.715526      9.766072
  H      -1.346120     -8.670992      7.466280
  H      -2.891340     -9.420195      7.884966
  H      -4.493232     -7.884370      8.994331
  H      -5.041977     -7.578239      7.332654
  H      -4.155309     -5.496111      9.401609
  H      -5.749028     -5.705640      8.676459
  H      -4.936353     -5.119853      6.463175
  H      -4.520658     -3.818205      7.558466
  H      -2.481374     -2.973018      6.367278
  H      -2.427955     -3.770821      9.277669
  H      -3.042733     -2.313310      8.502110
  H      -0.994597     -1.284664      9.161709
  H      -0.305775     -2.857646      9.578879
  H       1.020286     -2.311605      7.625519
  H      -0.360595     -1.545141      6.814589
  H      -0.060289     -4.533685      7.417006
  H      -0.260319     -3.809865      5.807926
  H      -2.057806     -5.748898      8.726014
  H      -1.155914     -6.360300      7.361220
  N      -4.343215     -2.966812      4.883554
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.731133945851
  N      -3.038706     -3.627333      2.456921
  C      -2.909861     -4.550767      1.322536
  C      -2.365430     -5.901966      1.770569
  N      -3.192872     -6.430988      2.853152
  C      -4.452336     -7.032760      2.416691
  C      -5.526584     -6.793372      3.467203
  N      -5.706447     -5.363356      3.765620
  Mo     -3.967309     -4.380255      4.080892
  N      -2.820300     -5.352558      5.409123
  C      -1.822236     -6.278453      4.868271
  C      -2.464648     -7.213837      3.854000
  H      -1.382960     -6.908948      5.650195
  H      -0.981941     -5.732510      4.397951
  H      -3.182606     -7.850716      4.388928
  H      -1.708223     -7.871873      3.382325
  H      -6.457273     -7.245505      3.094837
  H      -5.270418     -7.346365      4.391712
  H      -4.758332     -6.542125      1.481731
  H      -4.339647     -8.116677      2.211329
  H      -2.245218     -4.160050      0.544435
  H      -3.885659     -4.687613      0.821544
  H      -1.347918     -5.761604      2.162627
  H      -2.306956     -6.606160      0.915685
  C      -1.339231     -0.800440     -3.390018
  C      -1.760975     -0.661445     -1.928795
  C      -2.587630     -1.872463     -1.465678
  N      -3.062436     -1.880137     -0.086188
  C      -4.050445     -0.849897      0.215488
  C      -4.636092     -1.094782      1.600787
  C      -3.534528     -1.166196      2.654774
  C      -2.473886     -2.234464      2.322017
  C      -1.277009     -2.142600      3.318575
  C      -0.667340     -0.734394      3.560930
  C       0.839875     -0.968732      3.724222
  C       1.120742     -2.091205      2.720380
  C      -0.066588     -3.043498      2.925634
  C      -1.985248     -1.902839      0.896018
  C     -10.599501      0.010210      5.254793
  C     -10.297095     -1.483978      5.356575
  C      -8.869217     -1.803058      4.919303
  N      -8.580381     -3.229764      4.848122
  C      -8.630929     -3.872482      6.165417
  C      -8.010024     -5.278919      6.104546
  C      -8.020592     -5.809217      4.674631
  C      -7.141560     -4.937768      3.735040
  C      -7.639012     -5.082898      2.258517
  C      -9.097638     -4.613216      1.997973
  C      -9.064689     -3.950856      0.613026
  C      -7.699780     -3.252621      0.602370
  C      -6.772177     -4.291520      1.244544
  C      -7.276194     -3.478347      4.224145
  C      -1.096629     -9.881144      9.966718
  C      -1.786600     -8.571578      9.590926
  C      -2.229282     -8.561486      8.118144
  N      -2.941482     -7.379679      7.651896
  C      -4.314190     -7.253389      8.175973
  C      -4.647153     -5.805107      8.521760
  C      -4.287150     -4.893045      7.353664
  C      -2.801299     -5.029255      6.873933
  C      -2.046665     -3.693626      7.100794
  C      -2.159549     -3.047613      8.511626
  C      -0.808415     -2.326786      8.760124
  C      -0.067081     -2.377300      7.412431
  C      -0.537031     -3.703466      6.812525
  C      -2.162057     -6.151547      7.713802
  H      -0.748767      0.063208     -3.727341
  H      -2.217388     -0.883395     -4.049097
  H      -0.727223     -1.703395     -3.541306
  H      -2.348900      0.260892     -1.796649
  H      -0.867342     -0.557333     -1.292313
  H      -3.472176     -1.969722     -2.119356
  H      -1.984387     -2.787226     -1.613749
  H      -3.608039      0.173346      0.181290
  H      -4.835704     -0.890659     -0.556555
  H      -5.347437     -0.293156      1.853709
  H      -5.201131     -2.038267      1.576510
  H      -3.028073     -0.188190      2.700441
  H      -3.951266     -1.364619      3.650270
  H      -1.690170     -2.501602      4.272285
  H      -0.837581     -0.076025      2.695153
  H      -1.119696     -0.237709      4.430544
  H       1.437768     -0.061898      3.551437
  H       1.058227     -1.321545      4.746361
  H       1.106718     -1.680062      1.696852
  H       2.095077     -2.579489      2.867080
  H       0.164183     -3.739763      3.744762
  H      -0.270715     -3.664546      2.043605
  H      -1.217690     -2.612619      0.553742
  H      -1.475190     -0.919047      0.961719
  H      -9.910852      0.598100      5.880760
  H     -10.492344      0.367017      4.218903
  H     -11.623966      0.236007      5.582829
  H     -10.460626     -1.819896      6.392656
  H     -10.994479     -2.058952      4.725141
  H      -8.153285     -1.280068      5.598601
  H      -8.706557     -1.382951      3.912055
  H      -9.682624     -3.932919      6.484062
  H      -8.095584     -3.253897      6.923250
  H      -6.972166     -5.253150      6.467071
  H      -8.557598     -5.958557      6.773997
  H      -7.692203     -6.856834      4.654221
  H      -9.051619     -5.797824      4.293331
  H      -7.583678     -6.154342      2.010265
  H      -9.818696     -5.440949      2.057694
  H      -9.386782     -3.875692      2.760942
  H      -9.095605     -4.715795     -0.181626
  H      -9.910268     -3.267088      0.446019
  H      -7.748106     -2.346274      1.229415
  H      -7.361790     -2.936913     -0.394658
  H      -5.894668     -3.849674      1.734662
  H      -6.381188     -4.967885      0.468604
  H      -6.456597     -3.248737      4.926728
  H      -7.154703     -2.784351      3.380044
  H      -1.770968    -10.739656      9.823169
  H      -0.771929     -9.883534     11.016957
  H      -0.206320    -10.053036      9.341971
  H      -2.662653     -8.411293     10.240928
  H      -1.104634     -7.725339      9.772896
  H      -1.335160     -8.692295      7.480711
  H      -2.873112     -9.438687      7.930750
  H      -4.453637     -7.892596      9.066720
  H      -5.030823     -7.609303      7.409781
  H      -4.122363     -5.501296      9.441425
  H      -5.723884     -5.723497      8.737289
  H      -4.935395     -5.159370      6.507549
  H      -4.514902     -3.845125      7.586886
  H      -2.513832     -2.993890      6.389304
  H      -2.349709     -3.797260      9.293358
  H      -3.002025     -2.343209      8.542407
  H      -0.939548     -1.301643      9.133967
  H      -0.222953     -2.870695      9.517855
  H       1.025065     -2.303434      7.519138
  H      -0.391944     -1.547474      6.762470
  H      -0.041046     -4.535817      7.339822
  H      -0.309517     -3.805599      5.743407
  H      -2.027212     -5.762071      8.743455
  H      -1.144910     -6.380949      7.369136
  N      -4.348419     -2.991119      4.943111
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.731528466753
  N      -3.028382     -3.611357      2.503250
  C      -2.891420     -4.528367      1.363420
  C      -2.346065     -5.883748      1.797315
  N      -3.176513     -6.428998      2.868903
  C      -4.435795     -7.026442      2.424548
  C      -5.510753     -6.785780      3.474831
  N      -5.693167     -5.353905      3.766529
  Mo     -3.954260     -4.385393      4.116818
  N      -2.810234     -5.374171      5.436934
  C      -1.811381     -6.296518      4.890034
  C      -2.451809     -7.220814      3.864344
  H      -1.376417     -6.936040      5.667181
  H      -0.968379     -5.747105      4.428410
  H      -3.171347     -7.862322      4.391584
  H      -1.693935     -7.875071      3.389621
  H      -6.441564     -7.242883      3.109128
  H      -5.249425     -7.332867      4.401202
  H      -4.737390     -6.533107      1.489757
  H      -4.325014     -8.110272      2.217931
  H      -2.223758     -4.129830      0.591880
  H      -3.864282     -4.662579      0.856387
  H      -1.330316     -5.747453      2.195180
  H      -2.283493     -6.575754      0.932901
  C      -1.525737     -0.779530     -3.378612
  C      -1.919909     -0.640281     -1.909605
  C      -2.698040     -1.872081     -1.417597
  N      -3.137028     -1.882994     -0.026563
  C      -4.150368     -0.882990      0.293214
  C      -4.687748     -1.129130      1.698398
  C      -3.553184     -1.158120      2.718826
  C      -2.484548     -2.211670      2.364154
  C      -1.271182     -2.104688      3.336842
  C      -0.664257     -0.690993      3.551434
  C       0.845518     -0.919268      3.702284
  C       1.118542     -2.051788      2.707689
  C      -0.063757     -3.005797      2.935735
  C      -2.035859     -1.866382      0.928380
  C     -10.558189      0.084002      5.094440
  C     -10.257830     -1.406839      5.243237
  C      -8.834224     -1.743744      4.804538
  N      -8.549524     -3.172732      4.780168
  C      -8.590134     -3.769687      6.119277
  C      -7.977334     -5.181129      6.101238
  C      -8.001369     -5.760326      4.690369
  C      -7.125212     -4.924898      3.716763
  C      -7.625206     -5.118614      2.246417
  C      -9.068048     -4.614839      1.962279
  C      -9.010950     -4.005055      0.553875
  C      -7.622454     -3.354422      0.520386
  C      -6.732507     -4.402127      1.199025
  C      -7.252418     -3.447343      4.151175
  C      -1.105224     -9.950565      9.940831
  C      -1.787820     -8.631459      9.584700
  C      -2.245572     -8.603381      8.116698
  N      -2.947009     -7.408178      7.668506
  C      -4.314170     -7.270882      8.203450
  C      -4.630595     -5.820352      8.553590
  C      -4.266112     -4.908310      7.387406
  C      -2.782352     -5.056168      6.903628
  C      -2.017478     -3.727893      7.138479
  C      -2.130535     -3.086167      8.550950
  C      -0.774025     -2.378653      8.807598
  C      -0.028760     -2.428850      7.462192
  C      -0.507806     -3.747681      6.852110
  C      -2.152052     -6.189966      7.734495
  H      -0.970909      0.099434     -3.736236
  H      -2.415160     -0.896798     -4.017072
  H      -0.888554     -1.663975     -3.535285
  H      -2.533506      0.264542     -1.772745
  H      -1.016759     -0.503262     -1.293146
  H      -3.595114     -2.001508     -2.048209
  H      -2.070456     -2.768998     -1.573691
  H      -3.743136      0.153707      0.235969
  H      -4.955307     -0.958674     -0.455592
  H      -5.414748     -0.345978      1.963899
  H      -5.222358     -2.091093      1.703875
  H      -3.063765     -0.170563      2.734954
  H      -3.936227     -1.351168      3.728396
  H      -1.668075     -2.453765      4.301634
  H      -0.844104     -0.047904      2.676116
  H      -1.109420     -0.181395      4.417302
  H       1.439104     -0.012880      3.513072
  H       1.075985     -1.260231      4.725296
  H       1.091923     -1.651227      1.680184
  H       2.095819     -2.535896      2.848554
  H       0.179843     -3.695622      3.757065
  H      -0.278096     -3.632592      2.060161
  H      -1.252825     -2.549820      0.567354
  H      -1.558353     -0.865613      0.982518
  H      -9.863191      0.690619      5.695005
  H     -10.458688      0.405325      4.046274
  H     -11.579557      0.322406      5.423204
  H     -10.412382     -1.708162      6.291265
  H     -10.961851     -2.000774      4.637253
  H      -8.111605     -1.199480      5.459614
  H      -8.679963     -1.359035      3.782021
  H      -9.638883     -3.812576      6.450490
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  H      -6.936369     -5.147194      6.455422
  H      -8.523279     -5.835382      6.796797
  H      -7.673384     -6.808584      4.704254
  H      -9.035661     -5.759676      4.317139
  H      -7.605531     -6.200778      2.043924
  H      -9.813942     -5.417756      2.049873
  H      -9.337491     -3.841737      2.696430
  H      -9.065425     -4.797381     -0.212174
  H      -9.832799     -3.299962      0.359392
  H      -7.638698     -2.425402      1.114979
  H      -7.273942     -3.085993     -0.486583
  H      -5.835549     -3.976282      1.666080
  H      -6.374728     -5.123282      0.447733
  H      -6.424887     -3.194522      4.835532
  H      -7.140713     -2.787425      3.278706
  H      -1.788748    -10.801702      9.796920
  H      -0.768717     -9.965205     10.987240
  H      -0.223844    -10.123492      9.303877
  H      -2.655708     -8.469074     10.245047
  H      -1.096334     -7.792989      9.766807
  H      -1.359629     -8.739967      7.469054
  H      -2.902905     -9.470272      7.928332
  H      -4.453909     -7.909070      9.095147
  H      -5.039042     -7.618776      7.441166
  H      -4.097471     -5.523936      9.470928
  H      -5.705296     -5.728611      8.774889
  H      -4.917748     -5.167249      6.541797
  H      -4.483489     -3.859121      7.625689
  H      -2.477716     -3.022443      6.428353
  H      -2.331577     -3.835685      9.329947
  H      -2.966227     -2.373502      8.579613
  H      -0.897570     -1.354176      9.185896
  H      -0.195832     -2.931446      9.564507
  H       1.063636     -2.365496      7.573413
  H      -0.344550     -1.592276      6.816839
  H      -0.017708     -4.587888      7.372643
  H      -0.281517     -3.842297      5.781980
  H      -2.007649     -5.808936      8.765711
  H      -1.139768     -6.429173      7.382047
  N      -4.340099     -3.012027      5.003383
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.732069995928
  N      -3.014355     -3.626792      2.522758
  C      -2.848521     -4.552129      1.390542
  C      -2.316762     -5.907610      1.838916
  N      -3.169016     -6.453807      2.892430
  C      -4.424822     -7.048403      2.431341
  C      -5.514426     -6.789567      3.464409
  N      -5.695615     -5.351633      3.738850
  Mo     -3.953052     -4.402878      4.125259
  N      -2.816019     -5.389464      5.457652
  C      -1.817183     -6.318230      4.920842
  C      -2.457935     -7.244559      3.897066
  H      -1.388809     -6.956280      5.702910
  H      -0.969731     -5.773984      4.460331
  H      -3.185527     -7.877693      4.423345
  H      -1.701291     -7.907232      3.432102
  H      -6.442943     -7.247095      3.095024
  H      -5.266005     -7.327179      4.399685
  H      -4.708739     -6.565009      1.486551
  H      -4.315903     -8.135024      2.239461
  H      -2.158584     -4.158619      0.636290
  H      -3.806407     -4.686404      0.856649
  H      -1.309453     -5.773454      2.258678
  H      -2.236728     -6.598813      0.975469
  C      -1.632279     -0.756309     -3.370191
  C      -1.995155     -0.627123     -1.892096
  C      -2.766321     -1.860572     -1.392416
  N      -3.175445     -1.880180      0.007270
  C      -4.188372     -0.889356      0.352951
  C      -4.695021     -1.144708      1.767937
  C      -3.540433     -1.173698      2.763322
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  C      -1.258178     -2.119003      3.344504
  C      -0.650547     -0.705026      3.550458
  C       0.857305     -0.937638      3.716765
  C       1.135498     -2.075184      2.729111
  C      -0.052564     -3.024699      2.948598
  C      -2.055624     -1.864242      0.939910
  C     -10.513650      0.130337      5.030114
  C     -10.225017     -1.362840      5.179881
  C      -8.805347     -1.712606      4.737093
  N      -8.532638     -3.144021      4.720215
  C      -8.576862     -3.734864      6.061960
  C      -7.980937     -5.154104      6.049742
  C      -8.012756     -5.740673      4.641759
  C      -7.127080     -4.917710      3.667145
  C      -7.640767     -5.115623      2.199421
  C      -9.085008     -4.602022      1.933588
  C      -9.042812     -3.969305      0.535103
  C      -7.647733     -3.337508      0.486383
  C      -6.761536     -4.411350      1.129844
  C      -7.240920     -3.434435      4.086840
  C      -1.030356     -9.948838      9.939694
  C      -1.733462     -8.637301      9.594887
  C      -2.203134     -8.608914      8.130546
  N      -2.920199     -7.419106      7.692633
  C      -4.284652     -7.297172      8.236068
  C      -4.614937     -5.848466      8.584021
  C      -4.268151     -4.932640      7.415033
  C      -2.784715     -5.067194      6.924814
  C      -2.029534     -3.732442      7.155279
  C      -2.140496     -3.090995      8.567556
  C      -0.787594     -2.374153      8.817113
  C      -0.050615     -2.415897      7.466945
  C      -0.522283     -3.737704      6.856332
  C      -2.138669     -6.192541      7.755403
  H      -1.082177      0.123766     -3.732368
  H      -2.535586     -0.865646     -3.990372
  H      -1.001741     -1.641753     -3.546841
  H      -2.603112      0.278439     -1.736005
  H      -1.079004     -0.498329     -1.293348
  H      -3.676510     -1.983863     -2.005264
  H      -2.143720     -2.757613     -1.567338
  H      -3.788572      0.150191      0.294389
  H      -5.007806     -0.966232     -0.379937
  H      -5.420843     -0.366632      2.050680
  H      -5.217954     -2.111309      1.788118
  H      -3.050114     -0.186559      2.774901
  H      -3.905349     -1.373020      3.778475
  H      -1.654076     -2.461596      4.312370
  H      -0.819681     -0.072059      2.665511
  H      -1.102500     -0.184707      4.406353
  H       1.455740     -0.034114      3.529080
  H       1.077415     -1.275551      4.742957
  H       1.120812     -1.677951      1.699970
  H       2.109383     -2.562767      2.881223
  H       0.183311     -3.717214      3.770363
  H      -0.264815     -3.648032      2.070002
  H      -1.274413     -2.536848      0.554561
  H      -1.583500     -0.860739      0.995499
  H      -9.811871      0.731774      5.628016
  H     -10.414498      0.448904      3.981054
  H     -11.532135      0.376910      5.361788
  H     -10.377712     -1.661789      6.228826
  H     -10.935890     -1.951668      4.576954
  H      -8.076406     -1.170043      5.386413
  H      -8.652971     -1.335988      3.711361
  H      -9.625419     -3.763657      6.395433
  H      -8.019968     -3.098651      6.788712
  H      -6.939776     -5.128211      6.402825
  H      -8.533538     -5.799101      6.748641
  H      -7.690703     -6.790682      4.660183
  H      -9.048070     -5.733426      4.269225
  H      -7.634118     -6.198567      1.999923
  H      -9.831174     -5.405652      2.011079
  H      -9.351306     -3.844205      2.684159
  H      -9.119064     -4.748690     -0.242340
  H      -9.858616     -3.250908      0.365557
  H      -7.638007     -2.418605      1.096323
  H      -7.317966     -3.058076     -0.524186
  H      -5.839647     -4.010971      1.569165
  H      -6.449628     -5.135560      0.361261
  H      -6.407378     -3.182584      4.764204
  H      -7.131324     -2.786069      3.205379
  H      -1.703958    -10.808263      9.798347
  H      -0.684057     -9.962759     10.982908
  H      -0.152996    -10.106392      9.293274
  H      -2.598333     -8.488462     10.262337
  H      -1.051267     -7.790668      9.774391
  H      -1.320741     -8.733942      7.475670
  H      -2.853240     -9.481565      7.943742
  H      -4.412432     -7.933096      9.131398
  H      -5.008152     -7.656994      7.478439
  H      -4.077511     -5.544192      9.496418
  H      -5.688904     -5.768450      8.813269
  H      -4.918729     -5.201958      6.572828
  H      -4.495967     -3.885881      7.653996
  H      -2.501015     -3.032006      6.447781
  H      -2.333177     -3.840278      9.348819
  H      -2.980541     -2.383470      8.598577
  H      -0.916429     -1.351251      9.197991
  H      -0.200609     -2.924318      9.569211
  H       1.041945     -2.344077      7.571740
  H      -0.377880     -1.580260      6.826198
  H      -0.018132     -4.575701      7.367229
  H      -0.307082     -3.823928      5.783018
  H      -1.996639     -5.809872      8.786233
  H      -1.124766     -6.420075      7.399683
  N      -4.346030     -3.032401      5.012392
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.732347774893
  N      -2.998015     -3.617447      2.543890
  C      -2.822185     -4.540016      1.410711
  C      -2.305825     -5.899866      1.859695
  N      -3.173431     -6.446941      2.898964
  C      -4.431009     -7.023433      2.421522
  C      -5.526154     -6.759954      3.446881
  N      -5.694008     -5.322229      3.732994
  Mo     -3.943148     -4.396355      4.140509
  N      -2.812709     -5.398601      5.468780
  C      -1.824903     -6.337044      4.928964
  C      -2.477524     -7.251367      3.902289
  H      -1.404853     -6.983083      5.708522
  H      -0.970520     -5.801361      4.470984
  H      -3.216566     -7.874341      4.425004
  H      -1.730500     -7.924756      3.437042
  H      -6.457843     -7.201546      3.065754
  H      -5.293022     -7.309424      4.379168
  H      -4.700761     -6.529816      1.477831
  H      -4.331786     -8.109505      2.222307
  H      -2.115166     -4.148463      0.670667
  H      -3.771946     -4.664223      0.860096
  H      -1.302813     -5.775277      2.292418
  H      -2.219374     -6.586343      0.993070
  C      -1.669099     -0.840849     -3.385403
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  C      -2.775219     -1.922337     -1.379574
  N      -3.179683     -1.919220      0.021410
  C      -4.210174     -0.940430      0.348841
  C      -4.707653     -1.169309      1.771693
  C      -3.549718     -1.165204      2.763043
  C      -2.475333     -2.211025      2.396147
  C      -1.262481     -2.083193      3.364046
  C      -0.680844     -0.659006      3.575734
  C       0.827734     -0.867744      3.762961
  C       1.137671     -1.997640      2.776107
  C      -0.038538     -2.966597      2.973996
  C      -2.058792     -1.861425      0.950307
  C     -10.482831      0.196116      4.989867
  C     -10.198536     -1.296152      5.154206
  C      -8.784734     -1.657250      4.701636
  N      -8.517026     -3.089846      4.699292
  C      -8.549799     -3.665634      6.047722
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  C      -7.123611     -4.880782      3.658054
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  C      -9.095241     -4.620620      1.930892
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  C      -7.686318     -3.362190      0.446138
  C      -6.780255     -4.411011      1.105313
  C      -7.233209     -3.390480      4.055342
  C      -0.973762     -9.978824      9.913780
  C      -1.694230     -8.674004      9.580223
  C      -2.157440     -8.635981      8.114090
  N      -2.889993     -7.452281      7.685977
  C      -4.257306     -7.354780      8.226166
  C      -4.609008     -5.913940      8.587000
  C      -4.272165     -4.981679      7.427830
  C      -2.786527     -5.092063      6.939889
  C      -2.048755     -3.751216      7.186137
  C      -2.135678     -3.150285      8.617734
  C      -0.786357     -2.423633      8.857085
  C      -0.082772     -2.412390      7.488739
  C      -0.549910     -3.721824      6.848737
  C      -2.127144     -6.215379      7.763069
  H      -1.133581      0.039469     -3.768160
  H      -2.573460     -0.975640     -3.998948
  H      -1.026703     -1.720486     -3.547482
  H      -2.648538      0.211786     -1.768142
  H      -1.109856     -0.530954     -1.317771
  H      -3.684706     -2.074503     -1.986850
  H      -2.137794     -2.812103     -1.537437
  H      -3.830650      0.105035      0.264332
  H      -5.030712     -1.050169     -0.378553
  H      -5.440928     -0.392733      2.039263
  H      -5.219544     -2.139850      1.820920
  H      -3.069057     -0.173397      2.753609
  H      -3.909008     -1.348458      3.783196
  H      -1.656750     -2.433775      4.329730
  H      -0.847789     -0.030409      2.687363
  H      -1.152946     -0.144917      4.424330
  H       1.414474      0.045604      3.586483
  H       1.038550     -1.205644      4.791220
  H       1.132417     -1.597009      1.748261
  H       2.116616     -2.470658      2.940783
  H       0.197395     -3.663391      3.791828
  H      -0.230782     -3.584369      2.087126
  H      -1.261608     -2.519348      0.573260
  H      -1.611167     -0.846092      0.990602
  H      -9.773199      0.801750      5.574030
  H     -10.392408      0.502403      3.936355
  H     -11.497073      0.450646      5.328288
  H     -10.341834     -1.582136      6.207925
  H     -10.917693     -1.889315      4.565586
  H      -8.047367     -1.109093      5.336517
  H      -8.641041     -1.294438      3.669647
  H      -9.594730     -3.684137      6.392364
  H      -7.981009     -3.025712      6.761899
  H      -6.919324     -5.066793      6.387507
  H      -8.514122     -5.723166      6.755347
  H      -7.698395     -6.740230      4.665820
  H      -9.049382     -5.674083      4.277083
  H      -7.619456     -6.193935      2.013866
  H      -9.826546     -5.436452      2.021441
  H      -9.373376     -3.859378      2.673668
  H      -9.150475     -4.799071     -0.241803
  H      -9.898612     -3.300632      0.352214
  H      -7.680350     -2.428785      1.033301
  H      -7.371231     -3.104156     -0.575460
  H      -5.857686     -3.990795      1.526987
  H      -6.467865     -5.147773      0.348866
  H      -6.392461     -3.126516      4.718635
  H      -7.135125     -2.756433      3.162682
  H      -1.634039    -10.846387      9.760126
  H      -0.631449     -9.999377     10.958135
  H      -0.091627    -10.116408      9.269327
  H      -2.564274     -8.544748     10.244967
  H      -1.025207     -7.819654      9.772291
  H      -1.270322     -8.740960      7.462179
  H      -2.793442     -9.516113      7.914191
  H      -4.378427     -8.000562      9.115275
  H      -4.973235     -7.718019      7.463210
  H      -4.078305     -5.611095      9.503840
  H      -5.684588     -5.851164      8.813833
  H      -4.916423     -5.252990      6.581443
  H      -4.515463     -3.940407      7.674783
  H      -2.549929     -3.040796      6.509508
  H      -2.301524     -3.922956      9.382181
  H      -2.983545     -2.454967      8.686747
  H      -0.918421     -1.415304      9.273887
  H      -0.174173     -2.989781      9.576523
  H       1.010801     -2.326537      7.568636
  H      -0.438737     -1.562425      6.883135
  H      -0.018388     -4.567293      7.317824
  H      -0.362962     -3.769678      5.767925
  H      -1.995871     -5.839743      8.798084
  H      -1.107924     -6.424059      7.411399
  N      -4.323198     -3.028320      5.037067
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.732509029815
  N      -2.988737     -3.626026      2.578805
  C      -2.799229     -4.541328      1.442711
  C      -2.289198     -5.903553      1.888081
  N      -3.165907     -6.458511      2.915250
  C      -4.419918     -7.029928      2.422056
  C      -5.523533     -6.763378      3.436245
  N      -5.690238     -5.323474      3.714187
  Mo     -3.943383     -4.413394      4.163347
  N      -2.820711     -5.424818      5.492344
  C      -1.830357     -6.360535      4.953121
  C      -2.477655     -7.269198      3.918536
  H      -1.416416     -7.011195      5.731589
  H      -0.972417     -5.822644      4.504113
  H      -3.220973     -7.893206      4.434049
  H      -1.728898     -7.941989      3.454645
  H      -6.452843     -7.206163      3.051557
  H      -5.296887     -7.308800      4.372361
  H      -4.676510     -6.532694      1.476477
  H      -4.322230     -8.115818      2.221707
  H      -2.078298     -4.146867      0.717109
  H      -3.740708     -4.659927      0.877175
  H      -1.289991     -5.784482      2.330898
  H      -2.195254     -6.583027      1.016511
  C      -1.886820     -0.798947     -3.357245
  C      -2.192839     -0.656555     -1.867740
  C      -2.901972     -1.905611     -1.317524
  N      -3.258357     -1.913813      0.096229
  C      -4.295991     -0.956047      0.462762
  C      -4.739177     -1.193418      1.902295
  C      -3.545269     -1.181995      2.852515
  C      -2.475411     -2.216472      2.440464
  C      -1.237526     -2.100529      3.376600
  C      -0.638806     -0.682487      3.579611
  C       0.868539     -0.909125      3.749333
  C       1.154516     -2.035866      2.751490
  C      -0.031148     -2.992685      2.953500
  C      -2.108514     -1.841484      0.988077
  C     -10.432461      0.254430      4.873532
  C     -10.166126     -1.239064      5.054816
  C      -8.753108     -1.620617      4.616634
  N      -8.499719     -3.055845      4.631531
  C      -8.545786     -3.616115      5.985303
  C      -7.972311     -5.044666      6.000485
  C      -8.017885     -5.657170      4.604273
  C      -7.113677     -4.869254      3.619579
  C      -7.612524     -5.101643      2.154146
  C      -9.049157     -4.579628      1.860836
  C      -8.988839     -3.986936      0.444941
  C      -7.582176     -3.382530      0.377038
  C      -6.714957     -4.440741      1.071142
  C      -7.214096     -3.373920      4.000456
  C      -0.919053     -9.976369      9.948447
  C      -1.650886     -8.678307      9.613730
  C      -2.124970     -8.650783      8.150845
  N      -2.870475     -7.475429      7.722765
  C      -4.234768     -7.387450      8.272565
  C      -4.601319     -5.947598      8.623302
  C      -4.278089     -5.020773      7.455821
  C      -2.793047     -5.117623      6.962832
  C      -2.065272     -3.769375      7.195368
  C      -2.138251     -3.160579      8.624731
  C      -0.787582     -2.430080      8.844700
  C      -0.103710     -2.416584      7.466230
  C      -0.571757     -3.729780      6.835295
  C      -2.117904     -6.231464      7.787211
  H      -1.376727      0.089950     -3.754585
  H      -2.810844     -0.942289     -3.938674
  H      -1.239676     -1.669477     -3.547086
  H      -2.822643      0.231963     -1.700785
  H      -1.257107     -0.488346     -1.310539
  H      -3.828967     -2.071241     -1.893952
  H      -2.255612     -2.784070     -1.500425
  H      -3.941512      0.097192      0.365679
  H      -5.139998     -1.082409     -0.234392
  H      -5.469697     -0.424363      2.197817
  H      -5.242081     -2.168519      1.969029
  H      -3.073015     -0.186577      2.829663
  H      -3.866512     -1.372934      3.883906
  H      -1.610126     -2.450760      4.351058
  H      -0.809556     -0.053171      2.692351
  H      -1.095004     -0.162670      4.433248
  H       1.463938     -0.001491      3.572578
  H       1.085306     -1.256501      4.773747
  H       1.144139     -1.627768      1.726686
  H       2.129314     -2.521695      2.902704
  H       0.207323     -3.706147      3.755969
  H      -0.244679     -3.592911      2.059368
  H      -1.309899     -2.476648      0.576919
  H      -1.681158     -0.817243      1.027245
  H      -9.720855      0.857990      5.457394
  H     -10.330283      0.549564      3.817902
  H     -11.446407      0.523529      5.201301
  H     -10.320264     -1.512616      6.110217
  H     -10.887525     -1.830272      4.467030
  H      -8.014628     -1.072826      5.250508
  H      -8.597871     -1.271294      3.581652
  H      -9.592942     -3.621925      6.323038
  H      -7.975894     -2.973984      6.696525
  H      -6.929146     -5.027098      6.346959
  H      -8.531258     -5.665909      6.715638
  H      -7.713839     -6.712188      4.637684
  H      -9.052466     -5.636441      4.231034
  H      -7.616850     -6.189365      1.984232
  H      -9.802149     -5.375589      1.951310
  H      -9.319879     -3.801968      2.589571
  H      -9.079531     -4.786217     -0.310272
  H      -9.790986     -3.259043      0.253170
  H      -7.557868     -2.436670      0.943239
  H      -7.242386     -3.155408     -0.643689
  H      -5.788540     -4.036724      1.502361
  H      -6.409116     -5.198074      0.332436
  H      -6.376481     -3.109612      4.667843
  H      -7.104932     -2.750127      3.102274
  H      -1.574397    -10.849269      9.804387
  H      -0.568418     -9.989255     10.990117
  H      -0.041085    -10.111139      9.297751
  H      -2.516939     -8.551350     10.284067
  H      -0.986254     -7.818501      9.796480
  H      -1.241766     -8.751776      7.493050
  H      -2.754993     -9.537136      7.959583
  H      -4.341637     -8.025953      9.168674
  H      -4.952582     -7.766362      7.519242
  H      -4.071774     -5.631731      9.536337
  H      -5.676965     -5.894941      8.852356
  H      -4.921800     -5.306324      6.613283
  H      -4.532540     -3.980272      7.694913
  H      -2.580638     -3.066619      6.521146
  H      -2.293476     -3.928336      9.396037
  H      -2.986955     -2.466824      8.698884
  H      -0.916194     -1.422282      9.263813
  H      -0.163802     -2.995052      9.555074
  H       0.990265     -2.323274      7.529787
  H      -0.473901     -1.570065      6.863930
  H      -0.026192     -4.571802      7.294295
  H      -0.403666     -3.776207      5.751479
  H      -1.982865     -5.849792      8.819243
  H      -1.099088     -6.432824      7.430049
  N      -4.329236     -3.051618      5.065910
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.732655848432
  N      -2.985840     -3.617144      2.569846
  C      -2.797084     -4.528598      1.430989
  C      -2.288508     -5.891443      1.876441
  N      -3.164403     -6.446875      2.904787
  C      -4.416032     -7.021423      2.409254
  C      -5.519450     -6.762724      3.424610
  N      -5.687677     -5.323698      3.704395
  Mo     -3.940621     -4.410322      4.152619
  N      -2.817001     -5.419463      5.483612
  C      -1.826996     -6.354461      4.942374
  C      -2.475298     -7.260447      3.906201
  H      -1.413595     -7.006919      5.719593
  H      -0.968517     -5.815826      4.495117
  H      -3.219161     -7.883871      4.421634
  H      -1.728406     -7.933463      3.439413
  H      -6.447051     -7.206629      3.037783
  H      -5.291529     -7.310285      4.359161
  H      -4.674918     -6.520455      1.466025
  H      -4.313929     -8.105956      2.203940
  H      -2.072880     -4.135056      0.708017
  H      -3.738027     -4.644394      0.864091
  H      -1.288643     -5.772880      2.317883
  H      -2.195599     -6.571419      1.005020
  C      -1.844093     -0.818602     -3.376426
  C      -2.159739     -0.665236     -1.890033
  C      -2.866073     -1.912920     -1.333945
  N      -3.234256     -1.910717      0.076711
  C      -4.273228     -0.948956      0.428198
  C      -4.730902     -1.177170      1.864369
  C      -3.548427     -1.170337      2.827805
  C      -2.474098     -2.205717      2.430068
  C      -1.243431     -2.079283      3.373985
  C      -0.641600     -0.660129      3.557793
  C       0.862617     -0.889602      3.749309
  C       1.156689     -2.034374      2.774591
  C      -0.036874     -2.982150      2.973830
  C      -2.093098     -1.836436      0.979584
  C     -10.442072      0.232995      4.915349
  C     -10.171732     -1.260759      5.087521
  C      -8.759344     -1.636242      4.642771
  N      -8.502085     -3.070974      4.647788
  C      -8.543896     -3.640198      5.997794
  C      -7.956878     -5.062970      6.003139
  C      -8.009788     -5.669898      4.604769
  C      -7.113563     -4.873041      3.619567
  C      -7.623058     -5.097415      2.155703
  C      -9.067869     -4.586987      1.882124
  C      -9.032187     -3.997074      0.464783
  C      -7.634665     -3.376161      0.376608
  C      -6.744449     -4.419127      1.066580
  C      -7.216958     -3.381150      4.012213
  C      -0.942975     -9.978590      9.955358
  C      -1.658249     -8.673043      9.614414
  C      -2.143465     -8.651908      8.155071
  N      -2.882598     -7.473765      7.724019
  C      -4.241722     -7.372251      8.284678
  C      -4.599222     -5.927542      8.624783
  C      -4.273797     -5.011707      7.448796
  C      -2.789367     -5.116033      6.954688
  C      -2.054805     -3.772364      7.192891
  C      -2.146206     -3.156644      8.618842
  C      -0.790266     -2.443756      8.861422
  C      -0.085759     -2.437677      7.493550
  C      -0.554831     -3.748268      6.858371
  C      -2.118782     -6.235674      7.775785
  H      -1.332169      0.067782     -3.777128
  H      -2.764057     -0.966976     -3.963035
  H      -1.194846     -1.689852     -3.555648
  H      -2.794823      0.221561     -1.734286
  H      -1.227841     -0.486972     -1.329321
  H      -3.787762     -2.088585     -1.916037
  H      -2.213934     -2.789677     -1.504139
  H      -3.916902      0.103342      0.327286
  H      -5.111397     -1.078723     -0.275240
  H      -5.459199     -0.401870      2.149110
  H      -5.242213     -2.147384      1.932265
  H      -3.074155     -0.175747      2.811823
  H      -3.883182     -1.361276      3.855030
  H      -1.623692     -2.411700      4.351442
  H      -0.799667     -0.046642      2.656955
  H      -1.105560     -0.123038      4.396425
  H       1.463765      0.012585      3.564325
  H       1.066294     -1.220099      4.781669
  H       1.163997     -1.643336      1.743188
  H       2.126612     -2.522507      2.948280
  H       0.186455     -3.688984      3.786519
  H      -0.242327     -3.590948      2.083543
  H      -1.291222     -2.474209      0.579787
  H      -1.664672     -0.812554      1.018937
  H      -9.729931      0.835064      5.500165
  H     -10.344277      0.534772      3.861141
  H     -11.455495      0.498092      5.248054
  H     -10.321883     -1.540118      6.142042
  H     -10.893611     -1.850572      4.498884
  H      -8.020339     -1.090725      5.277969
  H      -8.607592     -1.279974      3.609546
  H      -9.591295     -3.658681      6.334572
  H      -7.980968     -2.997293      6.713811
  H      -6.910021     -5.035485      6.337490
  H      -8.501882     -5.691179      6.722954
  H      -7.702101     -6.724157      4.629794
  H      -9.046108     -5.650302      4.237515
  H      -7.619430     -6.183242      1.977161
  H      -9.812758     -5.389527      1.981842
  H      -9.335368     -3.810777      2.613774
  H      -9.124361     -4.799279     -0.287114
  H      -9.845293     -3.279070      0.281894
  H      -7.615172     -2.426010      0.936033
  H      -7.312522     -3.152903     -0.651096
  H      -5.822538     -3.998217      1.491078
  H      -6.429593     -5.171647      0.326591
  H      -6.378148     -3.118720      4.680176
  H      -7.111746     -2.749910      3.119418
  H      -1.612214    -10.843045      9.824611
  H      -0.584315     -9.987236     10.994359
  H      -0.072120    -10.132750      9.299357
  H      -2.517046     -8.527726     10.290367
  H      -0.979825     -7.821411      9.784406
  H      -1.266378     -8.765501      7.491162
  H      -2.782370     -9.534439      7.975584
  H      -4.343005     -8.001437      9.187889
  H      -4.968477     -7.756849      7.543139
  H      -4.066241     -5.607560      9.534303
  H      -5.674024     -5.866844      8.855867
  H      -4.919869     -5.302115      6.609064
  H      -4.525192     -3.968276      7.679179
  H      -2.551554     -3.067841      6.506704
  H      -2.325519     -3.919059      9.390131
  H      -2.987055     -2.451637      8.674980
  H      -0.912367     -1.434947      9.280138
  H      -0.185010     -3.018122      9.580302
  H       1.007839     -2.352249      7.572802
  H      -0.441914     -1.589256      6.885806
  H      -0.024638     -4.593596      7.329038
  H      -0.369419     -3.800075      5.777665
  H      -1.969929     -5.851921      8.804945
  H      -1.105193     -6.448373      7.409837
  N      -4.333734     -3.049432      5.053469
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.732712018926
  N      -2.994018     -3.618258      2.577178
  C      -2.814618     -4.527073      1.434366
  C      -2.309888     -5.894238      1.873175
  N      -3.181986     -6.448813      2.905377
  C      -4.437317     -7.020693      2.415739
  C      -5.534575     -6.760981      3.437822
  N      -5.696465     -5.321401      3.715751
  Mo     -3.943863     -4.415125      4.161430
  N      -2.816470     -5.430598      5.484992
  C      -1.833675     -6.369456      4.936936
  C      -2.490186     -7.268397      3.900012
  H      -1.421907     -7.027478      5.710646
  H      -0.973268     -5.834285      4.489350
  H      -3.233663     -7.891105      4.416787
  H      -1.748468     -7.942184      3.426398
  H      -6.465371     -7.203159      3.056365
  H      -5.302682     -7.308428      4.371361
  H      -4.700725     -6.517398      1.475111
  H      -4.338074     -8.105099      2.207817
  H      -2.091964     -4.136251      0.708751
  H      -3.759059     -4.636467      0.872395
  H      -1.306655     -5.781220      2.308539
  H      -2.225352     -6.572671      0.999664
  C      -1.827439     -0.804564     -3.364082
  C      -2.149846     -0.651874     -1.878993
  C      -2.855976     -1.900692     -1.325995
  N      -3.227635     -1.900323      0.083449
  C      -4.263032     -0.935257      0.434909
  C      -4.724898     -1.165742      1.869157
  C      -3.547183     -1.168190      2.836670
  C      -2.477141     -2.207269      2.439607
  C      -1.248535     -2.083897      3.385610
  C      -0.654781     -0.663064      3.581102
  C       0.849909     -0.886349      3.776048
  C       1.153615     -2.021950      2.793643
  C      -0.036536     -2.977138      2.978677
  C      -2.089469     -1.835359      0.990740
  C     -10.444215      0.264173      4.837272
  C     -10.176886     -1.227585      5.030369
  C      -8.764788     -1.611308      4.592550
  N      -8.509885     -3.046208      4.620239
  C      -8.559715     -3.595306      5.978740
  C      -7.968583     -5.015818      6.009908
  C      -8.019215     -5.647851      4.622652
  C      -7.121720     -4.867031      3.624895
  C      -7.635336     -5.109770      2.164779
  C      -9.085081     -4.612590      1.893738
  C      -9.061920     -4.043062      0.468544
  C      -7.672031     -3.408419      0.367463
  C      -6.767807     -4.436069      1.062916
  C      -7.223093     -3.369059      3.993106
  C      -0.887509     -9.984633      9.939022
  C      -1.609452     -8.680710      9.605986
  C      -2.116734     -8.663799      8.154050
  N      -2.864353     -7.487916      7.731160
  C      -4.214122     -7.388275      8.313616
  C      -4.572943     -5.941741      8.644270
  C      -4.263600     -5.035550      7.456702
  C      -2.781481     -5.130548      6.956809
  C      -2.054456     -3.783355      7.199834
  C      -2.133585     -3.184497      8.633862
  C      -0.775862     -2.474608      8.873626
  C      -0.090460     -2.439829      7.496882
  C      -0.558975     -3.742854      6.845779
  C      -2.102399     -6.248295      7.773120
  H      -1.313593      0.082030     -3.761980
  H      -2.744587     -0.952659     -3.955198
  H      -1.177148     -1.675625     -3.540722
  H      -2.787448      0.233602     -1.725976
  H      -1.220685     -0.470974     -1.314337
  H      -3.776387     -2.076682     -1.910347
  H      -2.202915     -2.776844     -1.495590
  H      -3.902612      0.115804      0.336662
  H      -5.100646     -1.060161     -0.270179
  H      -5.450763     -0.388338      2.154380
  H      -5.239777     -2.134148      1.933034
  H      -3.067610     -0.175804      2.826442
  H      -3.888579     -1.361296      3.861211
  H      -1.626892     -2.426649      4.360590
  H      -0.813050     -0.044451      2.683817
  H      -1.124324     -0.134172      4.421975
  H       1.447153      0.020272      3.600167
  H       1.051828     -1.223399      4.806329
  H       1.163948     -1.622416      1.765527
  H       2.125069     -2.506897      2.967845
  H       0.186845     -3.693344      3.783330
  H      -0.235559     -3.575969      2.080238
  H      -1.289297     -2.476473      0.592906
  H      -1.655735     -0.814003      1.034527
  H      -9.731445      0.872966      5.414410
  H     -10.344922      0.551450      3.779147
  H     -11.457449      0.535898      5.165320
  H     -10.328698     -1.492031      6.088629
  H     -10.899239     -1.824197      4.449148
  H      -8.025662     -1.057528      5.220477
  H      -8.611373     -1.270841      3.554214
  H      -9.609544     -3.611783      6.309002
  H      -8.003583     -2.939920      6.688685
  H      -6.921599     -4.977899      6.342671
  H      -8.510978     -5.632069      6.741875
  H      -7.710658     -6.701347      4.666334
  H      -9.055006     -5.635822      4.253244
  H      -7.625794     -6.197290      1.996897
  H      -9.824363     -5.418272      2.008748
  H      -9.352221     -3.827894      2.616045
  H      -9.148267     -4.857129     -0.271266
  H      -9.883440     -3.336458      0.278376
  H      -7.659323     -2.452627      0.917920
  H      -7.359836     -3.192697     -0.664897
  H      -5.848752     -4.001304      1.476821
  H      -6.449376     -5.193768      0.329743
  H      -6.385089     -3.096146      4.657641
  H      -7.115841     -2.752931      3.089718
  H      -1.557616    -10.850189      9.820226
  H      -0.513340     -9.990625     10.972609
  H      -0.026283    -10.139512      9.270561
  H      -2.458103     -8.535277     10.294629
  H      -0.929878     -7.827677      9.763957
  H      -1.249662     -8.777829      7.477172
  H      -2.756936     -9.547813      7.986664
  H      -4.296679     -8.008298      9.225232
  H      -4.950553     -7.785724      7.588778
  H      -4.030567     -5.611487      9.544512
  H      -5.645169     -5.882425      8.887237
  H      -4.910617     -5.341441      6.623025
  H      -4.523821     -3.991897      7.677055
  H      -2.565993     -3.075551      6.528691
  H      -2.307082     -3.955622      9.397932
  H      -2.973792     -2.479963      8.704835
  H      -0.893512     -1.474831      9.314826
  H      -0.160276     -3.063225      9.571999
  H       1.003524     -2.347140      7.562294
  H      -0.462047     -1.583746      6.909694
  H      -0.016304     -4.592017      7.294705
  H      -0.388379     -3.775228      5.761639
  H      -1.944606     -5.862422      8.800361
  H      -1.092040     -6.460173      7.398238
  N      -4.332399     -3.057676      5.069750
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.732815324021
  N      -2.991316     -3.622074      2.574579
  C      -2.804855     -4.530078      1.432223
  C      -2.307308     -5.898790      1.874750
  N      -3.188232     -6.450434      2.901239
  C      -4.441420     -7.019664      2.401864
  C      -5.544176     -6.759220      3.417834
  N      -5.700880     -5.319450      3.696672
  Mo     -3.947458     -4.419641      4.155007
  N      -2.825351     -5.436755      5.482781
  C      -1.847214     -6.382745      4.938076
  C      -2.504885     -7.275847      3.897116
  H      -1.445343     -7.045313      5.713289
  H      -0.979730     -5.853909      4.496523
  H      -3.254385     -7.894679      4.409875
  H      -1.766056     -7.953370      3.424631
  H      -6.474756     -7.196871      3.030272
  H      -5.320696     -7.309564      4.351573
  H      -4.698188     -6.513217      1.461224
  H      -4.341916     -8.103646      2.191564
  H      -2.073338     -4.142008      0.713778
  H      -3.744587     -4.635888      0.862002
  H      -1.306422     -5.788504      2.316506
  H      -2.218793     -6.578212      1.002390
  C      -1.840552     -0.810722     -3.369114
  C      -2.161905     -0.655329     -1.884047
  C      -2.863312     -1.904732     -1.327075
  N      -3.231172     -1.902952      0.083013
  C      -4.265353     -0.937781      0.436259
  C      -4.723920     -1.166309      1.871617
  C      -3.545657     -1.171992      2.837772
  C      -2.475828     -2.210182      2.438323
  C      -1.246147     -2.087815      3.382791
  C      -0.648494     -0.668294      3.575181
  C       0.853947     -0.896816      3.779560
  C       1.159490     -2.036046      2.801829
  C      -0.036276     -2.986032      2.978903
  C      -2.091120     -1.838631      0.987963
  C     -10.434592      0.264892      4.892826
  C     -10.165356     -1.228501      5.069590
  C      -8.760781     -1.609358      4.606460
  N      -8.505813     -3.044470      4.622266
  C      -8.543205     -3.602765      5.977783
  C      -7.951772     -5.022798      5.993299
  C      -8.021236     -5.644832      4.602597
  C      -7.125156     -4.861005      3.605937
  C      -7.635779     -5.097830      2.143871
  C      -9.079817     -4.588613      1.865606
  C      -9.045900     -4.031885      0.435896
  C      -7.652823     -3.404054      0.338497
  C      -6.756879     -4.430639      1.046488
  C      -7.226307     -3.363607      3.977428
  C      -0.853080     -9.966032      9.942294
  C      -1.582770     -8.665587      9.612859
  C      -2.111059     -8.658094      8.168310
  N      -2.867305     -7.486343      7.748534
  C      -4.206723     -7.385011      8.354088
  C      -4.570319     -5.933924      8.659676
  C      -4.276121     -5.049976      7.451722
  C      -2.793138     -5.134776      6.954462
  C      -2.075116     -3.782923      7.198032
  C      -2.165695     -3.181382      8.630640
  C      -0.805686     -2.481596      8.884716
  C      -0.115031     -2.435879      7.511282
  C      -0.577793     -3.736085      6.850741
  C      -2.107687     -6.244989      7.775536
  H      -1.328130      0.075725     -3.769332
  H      -2.757745     -0.961344     -3.959574
  H      -1.188889     -1.681088     -3.544486
  H      -2.802121      0.228544     -1.732569
  H      -1.232558     -0.469112     -1.321159
  H      -3.785132     -2.083855     -1.908623
  H      -2.209293     -2.780008     -1.497195
  H      -3.905878      0.113271      0.334806
  H      -5.105601     -1.063921     -0.265758
  H      -5.447258     -0.386792      2.157784
  H      -5.241945     -2.132847      1.938166
  H      -3.065383     -0.179824      2.829402
  H      -3.887695     -1.366762      3.861888
  H      -1.623659     -2.426485      4.359711
  H      -0.799572     -0.053079      2.674398
  H      -1.120702     -0.134244      4.411358
  H       1.455892      0.007009      3.605033
  H       1.048254     -1.231629      4.812062
  H       1.179288     -1.638685      1.773001
  H       2.127624     -2.524742      2.984000
  H       0.178831     -3.706718      3.781915
  H      -0.232601     -3.581173      2.077317
  H      -1.292357     -2.481109      0.589438
  H      -1.656064     -0.817850      1.030022
  H      -9.712130      0.868633      5.463299
  H     -10.352206      0.561205      3.835689
  H     -11.442170      0.534917      5.239363
  H     -10.300402     -1.501186      6.128087
  H     -10.897469     -1.820104      4.495419
  H      -8.011567     -1.059406      5.225827
  H      -8.623867     -1.262836      3.567761
  H      -9.590160     -3.622233      6.317590
  H      -7.980815     -2.952352      6.687334
  H      -6.899603     -4.985783      6.310044
  H      -8.483222     -5.642676      6.730155
  H      -7.719272     -6.700815      4.633976
  H      -9.060051     -5.622054      4.241814
  H      -7.635563     -6.185176      1.974079
  H      -9.827299     -5.386152      1.984514
  H      -9.340929     -3.795412      2.580504
  H      -9.131835     -4.852184     -0.297120
  H      -9.863101     -3.323268      0.234346
  H      -7.638706     -2.444328      0.882360
  H      -7.334660     -3.197875     -0.694269
  H      -5.841245     -3.994554      1.465919
  H      -6.432845     -5.192606      0.320259
  H      -6.379967     -3.086739      4.629425
  H      -7.134849     -2.746433      3.072763
  H      -1.522713    -10.833804      9.837376
  H      -0.464342     -9.966049     10.970559
  H      -0.000813    -10.122794      9.262792
  H      -2.421675     -8.518916     10.313098
  H      -0.903376     -7.809912      9.756704
  H      -1.253671     -8.775012      7.479693
  H      -2.751777     -9.544474      8.015700
  H      -4.267231     -7.985502      9.280618
  H      -4.952802     -7.805255      7.652601
  H      -4.020963     -5.583038      9.547786
  H      -5.640440     -5.874878      8.911785
  H      -4.918463     -5.384797      6.625446
  H      -4.551721     -4.005294      7.647663
  H      -2.586789     -3.079397      6.522897
  H      -2.354566     -3.949225      9.394433
  H      -3.001167     -2.470128      8.690201
  H      -0.919415     -1.486343      9.337141
  H      -0.196374     -3.082317      9.578414
  H       0.978451     -2.339888      7.580968
  H      -0.487850     -1.577084      6.928708
  H      -0.034362     -4.586446      7.296405
  H      -0.403615     -3.761987      5.766907
  H      -1.945523     -5.850567      8.799039
  H      -1.098777     -6.457743      7.397733
  N      -4.339619     -3.062414      5.062979
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.732892154658
  N      -2.996061     -3.627867      2.577547
  C      -2.796110     -4.529857      1.432881
  C      -2.304607     -5.900944      1.876357
  N      -3.198541     -6.454294      2.891163
  C      -4.445788     -7.021346      2.372444
  C      -5.558432     -6.766804      3.379148
  N      -5.710075     -5.328404      3.666621
  Mo     -3.958926     -4.435659      4.148910
  N      -2.843174     -5.456144      5.480105
  C      -1.872220     -6.412434      4.939567
  C      -2.528734     -7.291936      3.886741
  H      -1.490274     -7.085768      5.716038
  H      -0.991326     -5.893477      4.512750
  H      -3.287575     -7.908355      4.388722
  H      -1.792355     -7.972005      3.414611
  H      -6.487165     -7.197549      2.979501
  H      -5.347579     -7.325989      4.310360
  H      -4.693126     -6.506926      1.433769
  H      -4.341828     -8.103327      2.154254
  H      -2.053469     -4.141000      0.725914
  H      -3.728897     -4.632112      0.850925
  H      -1.308420     -5.792363      2.329440
  H      -2.206517     -6.578636      1.003767
  C      -1.876339     -0.778669     -3.346110
  C      -2.195839     -0.631730     -1.859764
  C      -2.886933     -1.888002     -1.306118
  N      -3.247257     -1.895510      0.105493
  C      -4.281477     -0.934932      0.469779
  C      -4.730375     -1.169544      1.907088
  C      -3.547316     -1.181506      2.867279
  C      -2.479191     -2.215206      2.454339
  C      -1.244808     -2.107720      3.394457
  C      -0.634178     -0.695093      3.596870
  C       0.864621     -0.940221      3.807354
  C       1.164071     -2.075473      2.823161
  C      -0.043319     -3.014368      2.982768
  C      -2.102754     -1.832570      1.004468
  C     -10.408584      0.277791      4.895389
  C     -10.146366     -1.217607      5.065536
  C      -8.748966     -1.605299      4.587211
  N      -8.500751     -3.041571      4.598808
  C      -8.530710     -3.602450      5.953932
  C      -7.935759     -5.020584      5.963855
  C      -8.026778     -5.643542      4.575180
  C      -7.132244     -4.863315      3.574800
  C      -7.640408     -5.095583      2.112302
  C      -9.080387     -4.580002      1.828375
  C      -9.039533     -4.046763      0.390232
  C      -7.647879     -3.415032      0.293999
  C      -6.752279     -4.428354      1.021715
  C      -7.228904     -3.364131      3.940866
  C      -0.785457     -9.949868      9.918653
  C      -1.518598     -8.645691      9.612988
  C      -2.120731     -8.649572      8.197574
  N      -2.882851     -7.473400      7.798864
  C      -4.186368     -7.344817      8.475148
  C      -4.542770     -5.879613      8.715299
  C      -4.284111     -5.062598      7.453784
  C      -2.803653     -5.142165      6.949032
  C      -2.088722     -3.786030      7.177532
  C      -2.203662     -3.154170      8.596273
  C      -0.833048     -2.487547      8.876420
  C      -0.123873     -2.449429      7.512987
  C      -0.585211     -3.750446      6.853589
  C      -2.107685     -6.241123      7.776081
  H      -1.370716      0.112994     -3.743584
  H      -2.793184     -0.933434     -3.936066
  H      -1.218306     -1.643331     -3.526275
  H      -2.841980      0.246994     -1.703346
  H      -1.266550     -0.439777     -1.298421
  H      -3.811053     -2.069206     -1.883829
  H      -2.229924     -2.759263     -1.484490
  H      -3.926207      0.117534      0.368420
  H      -5.127286     -1.060795     -0.226018
  H      -5.451380     -0.390731      2.201370
  H      -5.249845     -2.135707      1.972971
  H      -3.067390     -0.189086      2.864306
  H      -3.885737     -1.384035      3.891279
  H      -1.619368     -2.449552      4.371572
  H      -0.775018     -0.073642      2.698881
  H      -1.104780     -0.161265      4.434112
  H       1.476839     -0.041471      3.642104
  H       1.050333     -1.283384      4.838910
  H       1.195230     -1.670341      1.797651
  H       2.125857     -2.575676      3.007806
  H       0.158782     -3.750711      3.775028
  H      -0.240598     -3.593990      2.071092
  H      -1.303946     -2.470845      0.599357
  H      -1.671068     -0.810640      1.050105
  H      -9.676457      0.875803      5.459680
  H     -10.335803      0.577200      3.838356
  H     -11.410737      0.553373      5.253349
  H     -10.272163     -1.491802      6.124766
  H     -10.888185     -1.803564      4.497971
  H      -7.990457     -1.060261      5.199763
  H      -8.620121     -1.257750      3.547713
  H      -9.576282     -3.625698      6.298153
  H      -7.967372     -2.952127      6.662699
  H      -6.877102     -4.979902      6.259926
  H      -8.452303     -5.638515      6.712768
  H      -7.731092     -6.701489      4.601262
  H      -9.068784     -5.612892      4.223303
  H      -7.645577     -6.182361      1.937705
  H      -9.834090     -5.369635      1.959985
  H      -9.334375     -3.773071      2.530362
  H      -9.117537     -4.879715     -0.329312
  H      -9.857862     -3.344539      0.170844
  H      -7.641216     -2.448683      0.826295
  H      -7.324221     -3.221529     -0.739900
  H      -5.848110     -3.977369      1.450412
  H      -6.408746     -5.192482      0.307032
  H      -6.374452     -3.079856      4.578787
  H      -7.151540     -2.751750      3.031205
  H      -1.467648    -10.812007      9.856384
  H      -0.345550     -9.943926     10.926129
  H       0.030400    -10.122491      9.199328
  H      -2.318326     -8.484037     10.354464
  H      -0.825053     -7.795051      9.712136
  H      -1.301281     -8.787835      7.467972
  H      -2.779616     -9.529386      8.090486
  H      -4.189827     -7.890219      9.437602
  H      -4.967082     -7.810453      7.843760
  H      -3.966231     -5.481931      9.565338
  H      -5.604604     -5.806129      8.996816
  H      -4.924477     -5.463765      6.655810
  H      -4.583694     -4.014614      7.587767
  H      -2.587187     -3.095773      6.479756
  H      -2.439424     -3.898186      9.370407
  H      -3.019052     -2.417677      8.614481
  H      -0.929813     -1.493732      9.336004
  H      -0.247707     -3.109332      9.572505
  H       0.969079     -2.357309      7.595715
  H      -0.487192     -1.591171      6.923002
  H      -0.053838     -4.601232      7.312542
  H      -0.396044     -3.785342      5.772466
  H      -1.912857     -5.826277      8.785691
  H      -1.112207     -6.474145      7.375929
  N      -4.363070     -3.084329      5.060994
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.732964191586
  N      -2.999077     -3.624917      2.583235
  C      -2.800269     -4.531700      1.442139
  C      -2.304456     -5.899504      1.889503
  N      -3.195363     -6.449983      2.908525
  C      -4.442941     -7.021800      2.395265
  C      -5.554708     -6.763497      3.402544
  N      -5.708200     -5.323512      3.684065
  Mo     -3.957531     -4.427335      4.160675
  N      -2.835367     -5.441582      5.492697
  C      -1.863388     -6.397774      4.954294
  C      -2.520232     -7.281773      3.905222
  H      -1.479839     -7.068306      5.732303
  H      -0.983729     -5.879034      4.524505
  H      -3.275924     -7.899424      4.410530
  H      -1.782439     -7.960945      3.433788
  H      -6.483138     -7.197604      3.006458
  H      -5.341279     -7.318052      4.336100
  H      -4.692951     -6.513212      1.454033
  H      -4.337480     -8.104713      2.183144
  H      -2.061679     -4.143267      0.730693
  H      -3.734849     -4.639133      0.863641
  H      -1.307686     -5.786895      2.340248
  H      -2.207148     -6.580490      1.019471
  C      -1.873626     -0.806964     -3.354486
  C      -2.196011     -0.654160     -1.869381
  C      -2.890257     -1.907513     -1.312413
  N      -3.254143     -1.908840      0.098698
  C      -4.290951     -0.947994      0.455661
  C      -4.742512     -1.176466      1.893236
  C      -3.560082     -1.178468      2.855693
  C      -2.487812     -2.211190      2.450332
  C      -1.253732     -2.092201      3.389123
  C      -0.652823     -0.674654      3.585929
  C       0.847979     -0.908477      3.795969
  C       1.154155     -2.045175      2.815499
  C      -0.046429     -2.991968      2.980096
  C      -2.111166     -1.837169      0.998749
  C     -10.408619      0.294601      4.853884
  C     -10.150759     -1.200248      5.035628
  C      -8.749351     -1.593578      4.573346
  N      -8.503569     -3.030073      4.594789
  C      -8.542050     -3.582625      5.952663
  C      -7.946175     -5.000327      5.974827
  C      -8.028285     -5.633210      4.589830
  C      -7.130821     -4.858141      3.588777
  C      -7.637837     -5.093713      2.126909
  C      -9.072636     -4.566997      1.838357
  C      -9.024870     -4.040144      0.397780
  C      -7.626799     -3.421937      0.300710
  C      -6.741417     -4.438617      1.036201
  C      -7.227526     -3.357248      3.948536
  C      -0.776482     -9.983081      9.870476
  C      -1.512813     -8.676108      9.584837
  C      -2.113143     -8.659074      8.168812
  N      -2.877719     -7.478635      7.787495
  C      -4.184442     -7.365491      8.460206
  C      -4.553058     -5.904364      8.711613
  C      -4.287394     -5.068146      7.463133
  C      -2.803535     -5.139006      6.964952
  C      -2.088641     -3.784790      7.205872
  C      -2.184701     -3.175933      8.636150
  C      -0.813303     -2.506993      8.906092
  C      -0.122972     -2.447313      7.533818
  C      -0.589673     -3.740588      6.862927
  C      -2.107891     -6.242925      7.785854
  H      -1.368173      0.083532     -3.754789
  H      -2.789366     -0.965173     -3.945285
  H      -1.214516     -1.671813     -3.529784
  H      -2.841106      0.226161     -1.717474
  H      -1.267703     -0.462142     -1.306630
  H      -3.812806     -2.090110     -1.891963
  H      -2.233473     -2.780126     -1.485325
  H      -3.936507      0.104472      0.350670
  H      -5.134508     -1.078036     -0.242006
  H      -5.466865     -0.398695      2.181957
  H      -5.258300     -2.144359      1.961739
  H      -3.083545     -0.184503      2.847365
  H      -3.898524     -1.375705      3.880726
  H      -1.625926     -2.432931      4.367253
  H      -0.798799     -0.057428      2.685633
  H      -1.126523     -0.141015      4.421500
  H       1.453605     -0.006023      3.626553
  H       1.037483     -1.246363      4.828665
  H       1.180936     -1.643414      1.788487
  H       2.119702     -2.537978      3.000569
  H       0.162012     -3.723415      3.775167
  H      -0.240894     -3.576737      2.071066
  H      -1.310442     -2.475928      0.598255
  H      -1.681968     -0.813715      1.038620
  H      -9.680907      0.894688      5.421682
  H     -10.324931      0.587200      3.795726
  H     -11.413746      0.574057      5.200350
  H     -10.287576     -1.467894      6.095134
  H     -10.888065     -1.788231      4.464286
  H      -7.995740     -1.046353      5.190021
  H      -8.609720     -1.251992      3.533268
  H      -9.589757     -3.604381      6.289901
  H      -7.983845     -2.927702      6.661264
  H      -6.889913     -4.956854      6.277423
  H      -8.466921     -5.613897      6.724515
  H      -7.730209     -6.690156      4.624766
  H      -9.068556     -5.607713      4.232477
  H      -7.652174     -6.181046      1.956745
  H      -9.833587     -5.348999      1.973730
  H      -9.320466     -3.754054      2.536077
  H      -9.109076     -4.875488     -0.318294
  H      -9.836309     -3.331363      0.174163
  H      -7.613163     -2.453163      0.828135
  H      -7.298080     -3.235799     -0.732651
  H      -5.835391     -3.991931      1.466669
  H      -6.400567     -5.208195      0.326159
  H      -6.377547     -3.071915      4.592051
  H      -7.141727     -2.748782      3.037222
  H      -1.456258    -10.845927      9.793244
  H      -0.338130     -9.992138     10.878605
  H       0.040922    -10.141783      9.149649
  H      -2.313476     -8.528271     10.328120
  H      -0.821384     -7.825442      9.697924
  H      -1.292014     -8.783269      7.438505
  H      -2.769528     -9.538792      8.046483
  H      -4.188105     -7.918756      9.418464
  H      -4.958007     -7.832732      7.821653
  H      -3.988057     -5.513541      9.572234
  H      -5.618003     -5.841540      8.983738
  H      -4.922350     -5.458518      6.655669
  H      -4.588206     -4.022508      7.610527
  H      -2.598253     -3.084383      6.526436
  H      -2.405426     -3.932526      9.402240
  H      -3.003035     -2.443601      8.677869
  H      -0.907825     -1.520205      9.381045
  H      -0.215604     -3.135899      9.585138
  H       0.970761     -2.353407      7.603063
  H      -0.496372     -1.581893      6.960696
  H      -0.050264     -4.595797      7.303968
  H      -0.413896     -3.760819      5.779265
  H      -1.924416     -5.838496      8.801845
  H      -1.107723     -6.465832      7.391945
  N      -4.360363     -3.073099      5.068200
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.733002809399
  N      -2.998010     -3.626416      2.586126
  C      -2.804843     -4.534190      1.444761
  C      -2.307866     -5.902381      1.889904
  N      -3.197338     -6.453098      2.909744
  C      -4.446639     -7.022176      2.399055
  C      -5.556434     -6.760921      3.407685
  N      -5.708648     -5.320589      3.688500
  Mo     -3.957158     -4.426235      4.164530
  N      -2.835456     -5.443790      5.494243
  C      -1.865357     -6.402194      4.956452
  C      -2.522649     -7.284712      3.906345
  H      -1.484931     -7.074757      5.733528
  H      -0.983975     -5.885767      4.527397
  H      -3.278362     -7.903223      4.410720
  H      -1.783907     -7.963779      3.435846
  H      -6.485889     -7.194267      3.013296
  H      -5.341483     -7.314877      4.341501
  H      -4.697042     -6.514477      1.457361
  H      -4.344327     -8.105549      2.188455
  H      -2.071515     -4.145514      0.728496
  H      -3.742863     -4.642117      0.871473
  H      -1.310728     -5.790040      2.339712
  H      -2.212041     -6.582243      1.018870
  C      -1.843384     -0.777943     -3.337898
  C      -2.168971     -0.635049     -1.852586
  C      -2.872254     -1.888903     -1.307460
  N      -3.241607     -1.898805      0.102827
  C      -4.277494     -0.937412      0.462326
  C      -4.733936     -1.175776      1.896854
  C      -3.553151     -1.180085      2.861806
  C      -2.482540     -2.213666      2.455329
  C      -1.249647     -2.097339      3.395621
  C      -0.648731     -0.680102      3.594547
  C       0.853360     -0.912889      3.797499
  C       1.155793     -2.047913      2.814123
  C      -0.042723     -2.996094      2.984582
  C      -2.101330     -1.833682      1.006824
  C     -10.419081      0.295718      4.830019
  C     -10.156440     -1.196789      5.023779
  C      -8.754800     -1.590058      4.561920
  N      -8.505587     -3.025735      4.593174
  C      -8.537637     -3.567919      5.955327
  C      -7.940988     -4.985219      5.985959
  C      -8.024196     -5.627760      4.605397
  C      -7.132453     -4.857928      3.595531
  C      -7.647243     -5.108293      2.138035
  C      -9.088539     -4.596686      1.855716
  C      -9.057042     -4.082348      0.410064
  C      -7.664766     -3.453602      0.296126
  C      -6.764720     -4.455685      1.034412
  C      -7.230726     -3.354697      3.945792
  C      -0.778447     -9.996727      9.850228
  C      -1.510369     -8.685268      9.573776
  C      -2.118292     -8.659862      8.161263
  N      -2.880139     -7.474855      7.789572
  C      -4.185738     -7.364162      8.463980
  C      -4.560276     -5.902963      8.708331
  C      -4.287043     -5.064177      7.462729
  C      -2.802671     -5.137996      6.966781
  C      -2.087496     -3.782665      7.198936
  C      -2.175011     -3.166378      8.626772
  C      -0.804490     -2.490368      8.882298
  C      -0.122508     -2.439801      7.505494
  C      -0.590761     -3.739300      6.847725
  C      -2.109520     -6.239537      7.793847
  H      -1.334348      0.113893     -3.730461
  H      -2.758351     -0.929088     -3.931706
  H      -1.186765     -1.643658     -3.517882
  H      -2.809249      0.247823     -1.695362
  H      -1.241293     -0.453913     -1.285514
  H      -3.793136     -2.062466     -1.891970
  H      -2.218822     -2.763390     -1.484028
  H      -3.918966      0.114664      0.367269
  H      -5.118105     -1.059477     -0.240013
  H      -5.461467     -0.402184      2.188416
  H      -5.245380     -2.146534      1.956144
  H      -3.075372     -0.186743      2.856039
  H      -3.892637     -1.378795      3.886119
  H      -1.623432     -2.440141      4.372359
  H      -0.799016     -0.060181      2.696610
  H      -1.119347     -0.149173      4.433553
  H       1.457201     -0.009640      3.626147
  H       1.048245     -1.251773      4.828873
  H       1.176144     -1.644761      1.787489
  H       2.122869     -2.539850      2.993277
  H       0.170289     -3.725179      3.780352
  H      -0.240075     -3.582796      2.077520
  H      -1.300206     -2.470953      0.605126
  H      -1.670991     -0.810836      1.053599
  H      -9.692079      0.902582      5.391388
  H     -10.338165      0.579217      3.769202
  H     -11.424401      0.574904      5.175960
  H     -10.290405     -1.456172      6.085686
  H     -10.893139     -1.791565      4.458785
  H      -8.001305     -1.036381      5.172877
  H      -8.618325     -1.255707      3.519112
  H      -9.583788     -3.587321      6.297184
  H      -7.976470     -2.907337      6.656274
  H      -6.884986     -4.939965      6.288314
  H      -8.461494     -5.594532      6.739389
  H      -7.722912     -6.683458      4.647913
  H      -9.065535     -5.608269      4.251236
  H      -7.654521     -6.196985      1.976237
  H      -9.842017     -5.383132      2.005924
  H      -9.337468     -3.778559      2.546992
  H      -9.139130     -4.924835     -0.297873
  H      -9.876123     -3.382501      0.186793
  H      -7.656503     -2.480429      0.815323
  H      -7.345381     -3.272605     -0.740722
  H      -5.859709     -3.997179      1.454709
  H      -6.421168     -5.228036      0.328697
  H      -6.380142     -3.064230      4.586137
  H      -7.147226     -2.752427      3.030436
  H      -1.462582    -10.856082      9.773079
  H      -0.335087    -10.011694     10.856044
  H       0.034491    -10.156121      9.124548
  H      -2.305567     -8.536401     10.322561
  H      -0.813967     -7.838452      9.685527
  H      -1.301031     -8.783217      7.426371
  H      -2.778655     -9.536444      8.038002
  H      -4.186567     -7.911248      9.426240
  H      -4.957096     -7.838777      7.828316
  H      -4.003753     -5.510396      9.573434
  H      -5.627314     -5.843486      8.972416
  H      -4.920986     -5.448542      6.651527
  H      -4.582590     -4.017529      7.613660
  H      -2.601399     -3.085520      6.518986
  H      -2.387105     -3.918454      9.399347
  H      -2.995708     -2.436638      8.670004
  H      -0.899513     -1.500379      9.350362
  H      -0.200195     -3.111893      9.562317
  H       0.971426     -2.343964      7.567733
  H      -0.500150     -1.579614      6.927252
  H      -0.048248     -4.589981      7.293740
  H      -0.419850     -3.768527      5.763723
  H      -1.934581     -5.834842      8.811121
  H      -1.106242     -6.460742      7.407662
  N      -4.354827     -3.071929      5.075290
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.733045814670
  N      -3.005392     -3.626547      2.590165
  C      -2.811610     -4.533228      1.448214
  C      -2.314268     -5.901850      1.891917
  N      -3.203777     -6.453442      2.911620
  C      -4.452656     -7.023616      2.400531
  C      -5.562037     -6.762583      3.409851
  N      -5.713377     -5.321782      3.688897
  Mo     -3.962127     -4.429413      4.168794
  N      -2.838374     -5.447340      5.496980
  C      -1.870768     -6.407825      4.958874
  C      -2.529184     -7.286999      3.906651
  H      -1.494455     -7.083536      5.735241
  H      -0.986887     -5.893657      4.532187
  H      -3.285382     -7.905965      4.409760
  H      -1.790972     -7.965842      3.434902
  H      -6.491664     -7.196495      3.016789
  H      -5.345893     -7.315553      4.343904
  H      -4.703786     -6.516040      1.459039
  H      -4.349235     -8.106852      2.190035
  H      -2.078691     -4.143034      0.732222
  H      -3.749616     -4.641005      0.874906
  H      -1.317098     -5.789703      2.341733
  H      -2.218797     -6.581152      1.020458
  C      -1.827922     -0.788230     -3.334635
  C      -2.159303     -0.643634     -1.850787
  C      -2.867533     -1.895580     -1.307658
  N      -3.242948     -1.903507      0.101183
  C      -4.279099     -0.940218      0.455030
  C      -4.742241     -1.176608      1.887782
  C      -3.565992     -1.180137      2.858351
  C      -2.492301     -2.213209      2.458008
  C      -1.262819     -2.091847      3.401988
  C      -0.668356     -0.672067      3.602057
  C       0.833745     -0.898931      3.811622
  C       1.144773     -2.033555      2.830457
  C      -0.051056     -2.986157      2.995700
  C      -2.106092     -1.837760      1.009559
  C     -10.405958      0.310724      4.819125
  C     -10.146795     -1.182128      5.014798
  C      -8.748009     -1.580309      4.548632
  N      -8.502471     -3.016465      4.584474
  C      -8.533978     -3.553766      5.948705
  C      -7.940580     -4.972124      5.983526
  C      -8.029786     -5.619792      4.605695
  C      -7.136301     -4.856627      3.592413
  C      -7.651342     -5.109495      2.135637
  C      -9.090607     -4.594302      1.851015
  C      -9.058132     -4.094609      0.400494
  C      -7.665751     -3.466743      0.283013
  C      -6.766039     -4.462307      1.030845
  C      -7.230225     -3.351402      3.934960
  C      -0.748763    -10.016481      9.805234
  C      -1.476900     -8.698494      9.550607
  C      -2.121713     -8.665361      8.154803
  N      -2.883180     -7.473574      7.805081
  C      -4.169763     -7.355601      8.512920
  C      -4.545488     -5.890637      8.732392
  C      -4.286104     -5.073895      7.469619
  C      -2.802857     -5.142115      6.970094
  C      -2.091803     -3.784817      7.202434
  C      -2.183453     -3.168749      8.630428
  C      -0.810755     -2.501100      8.893861
  C      -0.127163     -2.442169      7.518446
  C      -0.594601     -3.738116      6.852917
  C      -2.105269     -6.242560      7.795489
  H      -1.315789      0.102438     -3.725806
  H      -2.740745     -0.938257     -3.932024
  H      -1.172120     -1.655238     -3.511312
  H      -2.798302      0.240734     -1.696760
  H      -1.233567     -0.464204     -1.280020
  H      -3.786181     -2.067817     -1.896002
  H      -2.215066     -2.771527     -1.480484
  H      -3.918476      0.111194      0.360541
  H      -5.116663     -1.061715     -0.251025
  H      -5.470653     -0.402343      2.175137
  H      -5.254337     -2.146991      1.945736
  H      -3.088935     -0.186420      2.854642
  H      -3.910402     -1.378406      3.881096
  H      -1.638245     -2.435356      4.377884
  H      -0.817038     -0.053641      2.702869
  H      -1.144659     -0.142148      4.438486
  H       1.434784      0.006503      3.641915
  H       1.025834     -1.235894      4.843994
  H       1.168129     -1.630877      1.803702
  H       2.112878     -2.521762      3.014166
  H       0.161024     -3.715111      3.791903
  H      -0.242309     -3.573059      2.087466
  H      -1.304517     -2.477504      0.612472
  H      -1.674337     -0.815525      1.055112
  H      -9.675075      0.916602      5.376508
  H     -10.328335      0.591918      3.757452
  H     -11.409136      0.593428      5.168389
  H     -10.277589     -1.439180      6.077712
  H     -10.887255     -1.775871      4.453651
  H      -7.990647     -1.026208      5.154401
  H      -8.615097     -1.250271      3.503968
  H      -9.579866     -3.569648      6.291884
  H      -7.970377     -2.892117      6.646616
  H      -6.883294     -4.927931      6.281629
  H      -8.459897     -5.576730      6.741571
  H      -7.732245     -6.676470      4.651151
  H      -9.071750     -5.597414      4.253404
  H      -7.662951     -6.198367      1.975639
  H      -9.847561     -5.375384      2.010953
  H      -9.334590     -3.767584      2.533708
  H      -9.139060     -4.944227     -0.299101
  H      -9.876898     -3.397020      0.169381
  H      -7.658831     -2.489606      0.795134
  H      -7.345037     -3.293416     -0.754712
  H      -5.864489     -3.997810      1.451736
  H      -6.416792     -5.238146      0.331838
  H      -6.376747     -3.058316      4.570419
  H      -7.148931     -2.754900      3.015495
  H      -1.441798    -10.869988      9.744369
  H      -0.279550    -10.037208     10.799151
  H       0.043773    -10.181287      9.058465
  H      -2.250179     -8.544872     10.321016
  H      -0.770760     -7.857619      9.644963
  H      -1.324740     -8.794156      7.398716
  H      -2.792505     -9.536069      8.047247
  H      -4.141985     -7.878571      9.488589
  H      -4.953798     -7.850784      7.909580
  H      -3.980856     -5.480641      9.584060
  H      -5.609734     -5.828503      9.006687
  H      -4.918317     -5.480364      6.667896
  H      -4.591059     -4.027365      7.601552
  H      -2.606640     -3.089062      6.521973
  H      -2.405698     -3.918703      9.402279
  H      -2.999652     -2.433555      8.668042
  H      -0.901693     -1.515219      9.371322
  H      -0.210012     -3.132174      9.568306
  H       0.966695     -2.346625      7.582432
  H      -0.504392     -1.578643      6.945128
  H      -0.051720     -4.590602      7.294960
  H      -0.422855     -3.761638      5.768867
  H      -1.917842     -5.834066      8.809038
  H      -1.107374     -6.470331      7.399708
  N      -4.360948     -3.077429      5.081724
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.733057753020
  N      -3.003434     -3.623570      2.589592
  C      -2.808187     -4.531264      1.448713
  C      -2.308128     -5.898182      1.894298
  N      -3.196963     -6.450013      2.914702
  C      -4.444853     -7.022478      2.403668
  C      -5.554831     -6.761594      3.412184
  N      -5.708147     -5.320506      3.688939
  Mo     -3.958566     -4.425700      4.169511
  N      -2.832698     -5.439939      5.498889
  C      -1.864634     -6.400624      4.962514
  C      -2.521746     -7.281696      3.910899
  H      -1.488402     -7.075366      5.739932
  H      -0.980752     -5.886568      4.535662
  H      -3.277435     -7.900939      4.414443
  H      -1.782500     -7.960296      3.440355
  H      -6.483939     -7.197285      3.019706
  H      -5.337883     -7.312667      4.347058
  H      -4.696103     -6.516424      1.461412
  H      -4.339963     -8.105896      2.194673
  H      -2.076410     -4.139970      0.732175
  H      -3.745963     -4.641955      0.875511
  H      -1.311251     -5.783806      2.344266
  H      -2.211519     -6.578479      1.023757
  C      -1.836171     -0.780372     -3.335376
  C      -2.165078     -0.638549     -1.850704
  C      -2.871448     -1.892058     -1.308677
  N      -3.246365     -1.902050      0.100345
  C      -4.285026     -0.941524      0.455084
  C      -4.747144     -1.180153      1.887841
  C      -3.570236     -1.180049      2.857767
  C      -2.493171     -2.209711      2.456886
  C      -1.263594     -2.086752      3.401504
  C      -0.668455     -0.667084      3.601320
  C       0.833822     -0.894385      3.809202
  C       1.143296     -2.029180      2.827700
  C      -0.052193     -2.981610      2.995853
  C      -2.109055     -1.833223      1.008199
  C     -10.411143      0.306220      4.805873
  C     -10.147481     -1.184928      5.008408
  C      -8.748564     -1.581722      4.541373
  N      -8.499311     -3.017157      4.582611
  C      -8.525651     -3.549215      5.949014
  C      -7.929619     -4.966445      5.987378
  C      -8.021665     -5.619123      4.612099
  C      -7.131806     -4.858091      3.594232
  C      -7.648514     -5.116515      2.139657
  C      -9.089022     -4.604797      1.856135
  C      -9.060885     -4.115599      0.402047
  C      -7.670817     -3.483603      0.278404
  C      -6.766225     -4.470407      1.031898
  C      -7.228170     -3.351659      3.930940
  C      -0.773124    -10.037840      9.781647
  C      -1.487057     -8.710364      9.536037
  C      -2.146266     -8.666938      8.147316
  N      -2.897797     -7.465999      7.808576
  C      -4.177326     -7.338718      8.526629
  C      -4.546890     -5.870474      8.735760
  C      -4.283060     -5.061783      7.469267
  C      -2.799144     -5.136071      6.972526
  C      -2.081863     -3.782748      7.207512
  C      -2.174970     -3.166398      8.635348
  C      -0.798645     -2.508655      8.904593
  C      -0.109453     -2.452972      7.531838
  C      -0.583099     -3.745290      6.863659
  C      -2.108918     -6.241809      7.797523
  H      -1.325116      0.111226     -3.725839
  H      -2.750056     -0.929598     -3.931377
  H      -1.180513     -1.646924     -3.514826
  H      -2.804529      0.245042     -1.694061
  H      -1.238467     -0.459629     -1.281183
  H      -3.790126     -2.064790     -1.896759
  H      -2.217687     -2.766824     -1.482677
  H      -3.927067      0.110875      0.361413
  H      -5.122272     -1.064907     -0.251012
  H      -5.477815     -0.408315      2.175969
  H      -5.256649     -2.152084      1.945299
  H      -3.096992     -0.184562      2.853876
  H      -3.912673     -1.379855      3.880947
  H      -1.639612     -2.429581      4.377422
  H      -0.817722     -0.048222      2.702691
  H      -1.143614     -0.137202      4.438424
  H       1.434898      0.010900      3.638747
  H       1.026896     -1.231512      4.841390
  H       1.164604     -1.626793      1.800799
  H       2.111749     -2.517311      3.009755
  H       0.160894     -3.708650      3.793523
  H      -0.244781     -3.570514      2.089214
  H      -1.305767     -2.470264      0.610140
  H      -1.680714     -0.809702      1.053514
  H      -9.680879      0.916873      5.358850
  H     -10.336350      0.582301      3.742646
  H     -11.414454      0.587789      5.155695
  H     -10.275480     -1.437082      6.072825
  H     -10.887384     -1.783487      4.451643
  H      -7.991418     -1.023134      5.143260
  H      -8.618450     -1.255711      3.495035
  H      -9.570479     -3.565705      6.295293
  H      -7.961135     -2.883838      6.642641
  H      -6.871459     -4.919419      6.282014
  H      -8.445637     -5.569288      6.749073
  H      -7.722370     -6.675275      4.660208
  H      -9.064571     -5.599218      4.262607
  H      -7.658413     -6.205877      1.982623
  H      -9.844849     -5.385054      2.024913
  H      -9.331535     -3.772665      2.532831
  H      -9.140256     -4.970304     -0.291569
  H      -9.882257     -3.422200      0.167735
  H      -7.667091     -2.502995      0.784269
  H      -7.351409     -3.315581     -0.760668
  H      -5.867857     -3.998257      1.451060
  H      -6.411486     -5.247989      0.337579
  H      -6.373669     -3.054059      4.562898
  H      -7.150698     -2.758907      3.008660
  H      -1.477860    -10.882235      9.728260
  H      -0.293132    -10.065236     10.770259
  H       0.008873    -10.212676      9.026064
  H      -2.249573     -8.547896     10.315256
  H      -0.769177     -7.878675      9.623336
  H      -1.358593     -8.803388      7.382719
  H      -2.828364     -9.529451      8.045022
  H      -4.143543     -7.851506      9.507877
  H      -4.966768     -7.838255      7.934206
  H      -3.980919     -5.457658      9.585256
  H      -5.610876     -5.801817      9.009471
  H      -4.914766     -5.470096      6.668134
  H      -4.585129     -4.013760      7.595808
  H      -2.589914     -3.083834      6.525353
  H      -2.406053     -3.914660      9.406319
  H      -2.985985     -2.425275      8.669445
  H      -0.884357     -1.522935      9.383349
  H      -0.204746     -3.145019      9.580190
  H       0.984811     -2.365181      7.600136
  H      -0.478350     -1.586439      6.957599
  H      -0.047379     -4.601516      7.307369
  H      -0.407410     -3.769342      5.780281
  H      -1.917118     -5.834618      8.810766
  H      -1.113454     -6.477863      7.400399
  N      -4.358649     -3.072345      5.080081
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.733066490021
  N      -3.005540     -3.623974      2.591803
  C      -2.811713     -4.530871      1.450147
  C      -2.311097     -5.897996      1.893991
  N      -3.198437     -6.450853      2.915282
  C      -4.446973     -7.023409      2.405831
  C      -5.556203     -6.761674      3.414960
  N      -5.709905     -5.320209      3.690191
  Mo     -3.960287     -4.426638      4.171586
  N      -2.833557     -5.441532      5.499683
  C      -1.864390     -6.399877      4.961585
  C      -2.521227     -7.281997      3.910486
  H      -1.484909     -7.074105      5.737799
  H      -0.982506     -5.883603      4.533338
  H      -3.275469     -7.902387      4.414736
  H      -1.781396     -7.959411      3.439102
  H      -6.485490     -7.198163      3.023894
  H      -5.338025     -7.311360      4.350283
  H      -4.698649     -6.518236      1.463250
  H      -4.342637     -8.107096      2.197775
  H      -2.081112     -4.138264      0.733071
  H      -3.750063     -4.641268      0.877817
  H      -1.313623     -5.784349      2.342785
  H      -2.215934     -6.577512      1.022679
  C      -1.824055     -0.787408     -3.333478
  C      -2.155644     -0.644492     -1.849494
  C      -2.864059     -1.897248     -1.308321
  N      -3.243260     -1.905773      0.099553
  C      -4.283483     -0.945174      0.449921
  C      -4.750069     -1.182481      1.881473
  C      -3.576072     -1.180385      2.854843
  C      -2.496765     -2.209909      2.458726
  C      -1.269871     -2.083847      3.406693
  C      -0.677379     -0.662945      3.605762
  C       0.825434     -0.887064      3.813320
  C       1.136808     -2.022465      2.833064
  C      -0.056390     -2.977083      3.004112
  C      -2.108594     -1.835484      1.010787
  C     -10.406645      0.311796      4.803465
  C     -10.143616     -1.179111      5.008594
  C      -8.745498     -1.577737      4.540642
  N      -8.497297     -3.013325      4.583707
  C      -8.521831     -3.543446      5.950775
  C      -7.929543     -4.962292      5.989485
  C      -8.023836     -5.615504      4.614563
  C      -7.133203     -4.857021      3.595584
  C      -7.651000     -5.115736      2.141653
  C      -9.090769     -4.601623      1.858975
  C      -9.063774     -4.116697      0.403538
  C      -7.673219     -3.486423      0.277146
  C      -6.768687     -4.471522      1.032881
  C      -7.227553     -3.349991      3.930573
  C      -0.765564    -10.044226      9.772019
  C      -1.477041     -8.715051      9.528320
  C      -2.141388     -8.670060      8.142138
  N      -2.893979     -7.468718      7.808108
  C      -4.172633     -7.345088      8.527595
  C      -4.547263     -5.877613      8.735407
  C      -4.283578     -5.066755      7.470591
  C      -2.799662     -5.138386      6.973506
  C      -2.084775     -3.783732      7.206861
  C      -2.178216     -3.165508      8.633818
  C      -0.803650     -2.502789      8.900522
  C      -0.114058     -2.450285      7.527761
  C      -0.586138     -3.744844      6.862778
  C      -2.107275     -6.243231      7.798379
  H      -1.310922      0.103268     -3.723293
  H      -2.737102     -0.935354     -3.931088
  H      -1.169561     -1.655141     -3.511403
  H      -2.794752      0.239651     -1.694588
  H      -1.229983     -0.466204     -1.278248
  H      -3.781093     -2.070168     -1.898861
  H      -2.209881     -2.772262     -1.479522
  H      -3.925641      0.107265      0.356451
  H      -5.118220     -1.069926     -0.258877
  H      -5.481866     -0.410559      2.166520
  H      -5.259801     -2.154349      1.938423
  H      -3.104028     -0.184303      2.850806
  H      -3.920663     -1.379220      3.877454
  H      -1.648257     -2.426085      4.381899
  H      -0.827995     -0.044673      2.706964
  H      -1.153350     -0.133521      4.442702
  H       1.424613      0.019251      3.641708
  H       1.019326     -1.222867      4.845783
  H       1.156419     -1.621542      1.805560
  H       2.106426     -2.508266      3.015129
  H       0.158639     -3.700361      3.804617
  H      -0.248150     -3.569761      2.099762
  H      -1.303976     -2.472747      0.615591
  H      -1.680781     -0.811758      1.056009
  H      -9.675411      0.923122      5.354398
  H     -10.332956      0.585675      3.739598
  H     -11.409397      0.594510      5.153947
  H     -10.270528     -1.429133      6.073632
  H     -10.884432     -1.778326      4.453757
  H      -7.987230     -1.018703      5.140674
  H      -8.616434     -1.253522      3.493599
  H      -9.565870     -3.556675      6.299433
  H      -7.953864     -2.878613      6.642103
  H      -6.871237     -4.917837      6.283759
  H      -8.446812     -5.563669      6.751473
  H      -7.726827     -6.672303      4.663023
  H      -9.066947     -5.593233      4.265965
  H      -7.662846     -6.205164      1.985365
  H      -9.848129     -5.379457      2.031838
  H      -9.330343     -3.766467      2.533008
  H      -9.145160     -4.972940     -0.287953
  H      -9.884479     -3.422720      0.168654
  H      -7.668354     -2.504330      0.780288
  H      -7.353904     -3.321301     -0.762400
  H      -5.870794     -3.998028      1.451416
  H      -6.413049     -5.250432      0.340500
  H      -6.371710     -3.052877      4.561048
  H      -7.150658     -2.758602      3.007398
  H      -1.473018    -10.886644      9.723509
  H      -0.280617    -10.071585     10.758213
  H       0.012061    -10.222480      9.012741
  H      -2.235922     -8.550163     10.310539
  H      -0.756612     -7.885192      9.612212
  H      -1.356502     -8.806243      7.374562
  H      -2.824431     -9.531990      8.041502
  H      -4.136441     -7.855302      9.510294
  H      -4.960204     -7.849014      7.936587
  H      -3.984374     -5.463292      9.586255
  H      -5.611931     -5.812103      9.007314
  H      -4.914758     -5.473503      6.668299
  H      -4.586645     -4.019317      7.599620
  H      -2.593744     -3.086473      6.523629
  H      -2.405302     -3.913672      9.406020
  H      -2.991895     -2.427345      8.668213
  H      -0.892250     -1.515534      9.375556
  H      -0.208052     -3.134783      9.578702
  H       0.980120     -2.361633      7.596385
  H      -0.483012     -1.585661      6.950735
  H      -0.049239     -4.599375      7.308466
  H      -0.410415     -3.771129      5.779465
  H      -1.917768     -5.836307      8.812128
  H      -1.110797     -6.476705      7.402389
  N      -4.358808     -3.073415      5.082790
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.733071691069
  N      -3.006126     -3.624565      2.593046
  C      -2.814236     -4.531457      1.451048
  C      -2.313303     -5.898684      1.894061
  N      -3.199055     -6.451769      2.916534
  C      -4.448359     -7.024389      2.409069
  C      -5.556410     -6.760985      3.418974
  N      -5.710010     -5.318901      3.690997
  Mo     -3.960090     -4.426858      4.173318
  N      -2.832513     -5.442004      5.500454
  C      -1.862837     -6.398769      4.960808
  C      -2.520171     -7.282222      3.911058
  H      -1.479815     -7.071965      5.736172
  H      -0.982870     -5.880895      4.530538
  H      -3.273349     -7.902848      4.416599
  H      -1.780492     -7.959262      3.438983
  H      -6.486220     -7.198522      3.030281
  H      -5.336772     -7.308435      4.355235
  H      -4.700553     -6.520300      1.466068
  H      -4.344820     -8.108408      2.202273
  H      -2.084475     -4.138925      0.733146
  H      -3.753322     -4.641639      0.879895
  H      -1.315128     -5.785645      2.341426
  H      -2.219610     -6.578020      1.022439
  C      -1.819220     -0.783314     -3.331151
  C      -2.151819     -0.641419     -1.847273
  C      -2.860944     -1.894438     -1.307680
  N      -3.241667     -1.903959      0.099661
  C      -4.282314     -0.943738      0.449542
  C      -4.750402     -1.182389      1.880255
  C      -3.577673     -1.180685      2.854762
  C      -2.497983     -2.210286      2.459777
  C      -1.272040     -2.082794      3.408703
  C      -0.682054     -0.660862      3.607519
  C       0.821765     -0.881753      3.811280
  C       1.133293     -2.016658      2.830455
  C      -0.057154     -2.973834      3.005434
  C      -2.108038     -1.835173      1.012451
  C     -10.405185      0.315613      4.797932
  C     -10.141007     -1.174546      5.006950
  C      -8.744104     -1.574067      4.536219
  N      -8.495320     -3.009438      4.582604
  C      -8.515945     -3.535921      5.951071
  C      -7.924568     -4.955123      5.991578
  C      -8.022409     -5.611347      4.618347
  C      -7.133135     -4.855851      3.596086
  C      -7.651942     -5.118820      2.143206
  C      -9.092093     -4.606335      1.860000
  C      -9.067321     -4.130489      0.401666
  C      -7.678048     -3.498481      0.270775
  C      -6.770887     -4.477198      1.031749
  C      -7.227456     -3.347610      3.926595
  C      -0.767757    -10.051468      9.765997
  C      -1.473771     -8.719229      9.523262
  C      -2.143935     -8.672629      8.139926
  N      -2.895423     -7.469658      7.809859
  C      -4.171543     -7.345613      8.533126
  C      -4.547526     -5.877691      8.736321
  C      -4.283858     -5.069655      7.469942
  C      -2.799410     -5.139867      6.974496
  C      -2.085703     -3.784979      7.209636
  C      -2.175925     -3.171006      8.638530
  C      -0.802001     -2.505714      8.902735
  C      -0.115612     -2.449889      7.528489
  C      -0.587966     -3.743434      6.861738
  C      -2.107798     -6.244953      7.799863
  H      -1.304598      0.107066     -3.719661
  H      -2.731990     -0.929391     -3.929623
  H      -1.165780     -1.651755     -3.509446
  H      -2.790837      0.242744     -1.692210
  H      -1.226522     -0.463777     -1.275232
  H      -3.777540     -2.066666     -1.899138
  H      -2.206741     -2.769404     -1.479004
  H      -3.924673      0.108840      0.357314
  H      -5.116245     -1.068362     -0.260244
  H      -5.482725     -0.410873      2.165172
  H      -5.260227     -2.154294      1.935958
  H      -3.105813     -0.184465      2.851160
  H      -3.923011     -1.379826      3.877030
  H      -1.650625     -2.425801      4.383564
  H      -0.836189     -0.042113      2.709607
  H      -1.157126     -0.133068      4.446013
  H       1.418560      0.025859      3.638319
  H       1.018618     -1.217276      4.843249
  H       1.149344     -1.616105      1.802748
  H       2.104468     -2.500184      3.010233
  H       0.161488     -3.694667      3.807138
  H      -0.249701     -3.568935      2.102887
  H      -1.303340     -2.472491      0.617512
  H      -1.679673     -0.811697      1.058875
  H      -9.672607      0.928950      5.344814
  H     -10.334760      0.586246      3.733022
  H     -11.407010      0.598984      5.150513
  H     -10.264796     -1.421225      6.073124
  H     -10.883102     -1.775789      4.456042
  H      -7.984314     -1.013055      5.132461
  H      -8.618098     -1.252841      3.487878
  H      -9.558898     -3.547479      6.302979
  H      -7.945388     -2.869610      6.638801
  H      -6.865532     -4.910437      6.283117
  H      -8.440272     -5.554609      6.756079
  H      -7.726107     -6.668309      4.668328
  H      -9.066183     -5.588642      4.271868
  H      -7.663579     -6.208661      1.989875
  H      -9.849358     -5.382766      2.039397
  H      -9.330179     -3.766534      2.528670
  H      -9.148256     -4.990775     -0.284786
  H      -9.889269     -3.439018      0.163611
  H      -7.674666     -2.513436      0.768123
  H      -7.359701     -3.338792     -0.769887
  H      -5.874911     -3.998511      1.448332
  H      -6.411967     -5.258479      0.343767
  H      -6.369812     -3.047984      4.553429
  H      -7.154065     -2.759260      3.001267
  H      -1.479941    -10.890238      9.724083
  H      -0.276941    -10.078813     10.749280
  H       0.004261    -10.235915      9.002511
  H      -2.228315     -8.549349     10.308585
  H      -0.748944     -7.892749      9.602598
  H      -1.362721     -8.811006      7.369016
  H      -2.829721     -9.532703      8.042248
  H      -4.131613     -7.850781      9.518433
  H      -4.959748     -7.853880      7.946816
  H      -3.985150     -5.460601      9.586163
  H      -5.612251     -5.811872      9.007960
  H      -4.913505     -5.478822      6.667623
  H      -4.589008     -4.022469      7.596559
  H      -2.597271     -3.086414      6.529730
  H      -2.397903     -3.922382      9.409088
  H      -2.991601     -2.435365      8.678278
  H      -0.891573     -1.519218      9.379149
  H      -0.203523     -3.137179      9.578829
  H       0.978647     -2.360599      7.594943
  H      -0.486268     -1.584398      6.953937
  H      -0.048916     -4.598521      7.303724
  H      -0.415125     -3.766680      5.777896
  H      -1.918884     -5.837813      8.813694
  H      -1.111204     -6.479031      7.404753
  N      -4.357398     -3.073342      5.084773
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.733075141292
  N      -3.008269     -3.624287      2.594163
  C      -2.819310     -4.531232      1.451758
  C      -2.317853     -5.898548      1.893869
  N      -3.201338     -6.451359      2.918389
  C      -4.451734     -7.024331      2.414015
  C      -5.558065     -6.759013      3.425319
  N      -5.711365     -5.316339      3.694270
  Mo     -3.960763     -4.425486      4.175603
  N      -2.831563     -5.440664      5.501245
  C      -1.861325     -6.395406      4.959371
  C      -2.519870     -7.280780      3.911971
  H      -1.473220     -7.066796      5.733876
  H      -0.984087     -5.875574      4.525920
  H      -3.271497     -7.901562      4.419618
  H      -1.780681     -7.957446      3.438716
  H      -6.488665     -7.197529      3.039500
  H      -5.336669     -7.304291      4.362433
  H      -4.705182     -6.521674      1.470602
  H      -4.348922     -8.108705      2.208721
  H      -2.090951     -4.138991      0.732304
  H      -3.759691     -4.641245      0.882709
  H      -1.318618     -5.785915      2.338944
  H      -2.226259     -6.578049      1.022146
  C      -1.811321     -0.780699     -3.328186
  C      -2.146128     -0.639462     -1.844721
  C      -2.856793     -1.892393     -1.306967
  N      -3.239505     -1.902606      0.099708
  C      -4.280139     -0.942212      0.448728
  C      -4.750459     -1.181736      1.878489
  C      -3.579328     -1.180405      2.854618
  C      -2.499522     -2.210405      2.461090
  C      -1.274754     -2.083808      3.411830
  C      -0.683132     -0.662508      3.610558
  C       0.820877     -0.884611      3.812020
  C       1.129973     -2.020348      2.831386
  C      -0.060618     -2.976518      3.009919
  C      -2.107107     -1.835789      1.014240
  C     -10.405877      0.321807      4.787832
  C     -10.140698     -1.167470      5.001853
  C      -8.744815     -1.568258      4.529262
  N      -8.495424     -3.003298      4.580648
  C      -8.513259     -3.524500      5.951125
  C      -7.922025     -4.943618      5.995771
  C      -8.022275     -5.604944      4.625179
  C      -7.134311     -4.853351      3.598999
  C      -7.653923     -5.121810      2.147444
  C      -9.094667     -4.612043      1.863287
  C      -9.072065     -4.145830      0.401911
  C      -7.684363     -3.511367      0.266475
  C      -6.774154     -4.482730      1.033346
  C      -7.228849     -3.343598      3.923233
  C      -0.760167    -10.058005      9.752344
  C      -1.464521     -8.724360      9.512754
  C      -2.138772     -8.675140      8.131456
  N      -2.891755     -7.471751      7.806523
  C      -4.166295     -7.350985      8.532801
  C      -4.545295     -5.883761      8.736504
  C      -4.283448     -5.074282      7.470652
  C      -2.798828     -5.140652      6.975482
  C      -2.087028     -3.784994      7.212511
  C      -2.180910     -3.170582      8.640867
  C      -0.809328     -2.500688      8.906424
  C      -0.119553     -2.446801      7.533754
  C      -0.588450     -3.742197      6.868260
  C      -2.105614     -6.246276      7.798673
  H      -1.295101      0.109381     -3.715257
  H      -2.723263     -0.925394     -3.928229
  H      -1.158469     -1.649675     -3.506015
  H      -2.784891      0.244965     -1.690179
  H      -1.221624     -0.462564     -1.271160
  H      -3.772785     -2.063513     -1.899743
  H      -2.203008     -2.767686     -1.478158
  H      -3.922047      0.110293      0.357726
  H      -5.113120     -1.066089     -0.262329
  H      -5.483330     -0.410460      2.162777
  H      -5.260490     -2.153646      1.932870
  H      -3.107392     -0.184216      2.851476
  H      -3.925891     -1.379632      3.876450
  H      -1.655219     -2.425982      4.386227
  H      -0.838161     -0.042936      2.713395
  H      -1.156431     -0.134788      4.450108
  H       1.418220      0.022410      3.637944
  H       1.018731     -1.220114      4.843835
  H       1.144409     -1.620735      1.803282
  H       2.101174     -2.504307      3.009849
  H       0.158813     -3.694803      3.813699
  H      -0.254729     -3.574351      2.109564
  H      -1.302981     -2.474458      0.620248
  H      -1.677118     -0.813037      1.061187
  H      -9.672119      0.937469      5.330498
  H     -10.338315      0.588484      3.721747
  H     -11.406872      0.606192      5.141945
  H     -10.261881     -1.410075      6.069264
  H     -10.883866     -1.771040      4.454964
  H      -7.983748     -1.004632      5.121422
  H      -8.621493     -1.251110      3.479367
  H      -9.555468     -3.534466      6.305338
  H      -7.941158     -2.855592      6.635010
  H      -6.862476     -4.897631      6.285129
  H      -8.436247     -5.540335      6.763409
  H      -7.726106     -6.661790      4.678425
  H      -9.066560     -5.583038      4.280151
  H      -7.664546     -6.212189      1.997682
  H      -9.851438     -5.387355      2.049419
  H      -9.331675     -3.767463      2.526244
  H      -9.151873     -5.010494     -0.279106
  H      -9.895624     -3.457522      0.160140
  H      -7.683116     -2.523193      0.757526
  H      -7.366960     -3.357531     -0.775329
  H      -5.880722     -3.997846      1.448163
  H      -6.410932     -5.266301      0.350282
  H      -6.369878     -3.040591      4.546537
  H      -7.158479     -2.759374      2.995064
  H      -1.474322    -10.895255      9.713963
  H      -0.264776    -10.086218     10.733302
  H       0.007867    -10.244280      8.985304
  H      -2.216437     -8.553632     10.300404
  H      -0.738057     -7.899165      9.590549
  H      -1.359957     -8.812134      7.357934
  H      -2.824903     -9.534987      8.034162
  H      -4.122865     -7.855171      9.518575
  H      -4.954323     -7.861911      7.948653
  H      -3.983463     -5.465965      9.586324
  H      -5.610003     -5.819885      9.008639
  H      -4.912036     -5.484137      6.667805
  H      -4.591360     -4.027971      7.598019
  H      -2.597448     -3.086984      6.531153
  H      -2.400651     -3.922709      9.411296
  H      -2.999281     -2.437952      8.679867
  H      -0.902866     -1.512953      9.379491
  H      -0.210876     -3.128274      9.586083
  H       0.974415     -2.355998      7.602887
  H      -0.489686     -1.582969      6.956363
  H      -0.049582     -4.595955      7.312970
  H      -0.412856     -3.767015      5.784905
  H      -1.917295     -5.840825      8.813335
  H      -1.108747     -6.478353      7.403244
  N      -4.356472     -3.071308      5.086941
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.733079215169
  N      -3.009513     -3.622788      2.596540
  C      -2.822374     -4.528658      1.452956
  C      -2.319156     -5.896031      1.893285
  N      -3.200053     -6.450633      2.919074
  C      -4.450758     -7.025089      2.416975
  C      -5.555772     -6.758631      3.429394
  N      -5.710506     -5.315195      3.694359
  Mo     -3.960459     -4.425179      4.177782
  N      -2.829737     -5.440411      5.501964
  C      -1.856887     -6.390551      4.956606
  C      -2.515502     -7.278790      3.911735
  H      -1.460296     -7.058990      5.729442
  H      -0.984259     -5.866334      4.519109
  H      -3.265076     -7.900321      4.421516
  H      -1.776180     -7.954372      3.437240
  H      -6.486651     -7.199661      3.047120
  H      -5.331784     -7.300904      4.367664
  H      -4.705432     -6.524189      1.472994
  H      -4.347556     -8.109717      2.213341
  H      -2.095215     -4.135560      0.732714
  H      -3.763686     -4.639036      0.885534
  H      -1.319113     -5.783048      2.336392
  H      -2.228370     -6.574753      1.020836
  C      -1.807368     -0.773461     -3.322310
  C      -2.144156     -0.634119     -1.839084
  C      -2.854909     -1.888041     -1.303678
  N      -3.239246     -1.900066      0.102390
  C      -4.281564     -0.941687      0.451166
  C      -4.753476     -1.183683      1.879893
  C      -3.583629     -1.180371      2.857316
  C      -2.501842     -2.208700      2.464779
  C      -1.278335     -2.081769      3.417611
  C      -0.689499     -0.659767      3.620346
  C       0.815946     -0.878431      3.815907
  C       1.124627     -2.011146      2.831682
  C      -0.062161     -2.971032      3.014103
  C      -2.107918     -1.833684      1.018365
  C     -10.401681      0.327690      4.774181
  C     -10.134666     -1.160157      4.995865
  C      -8.741352     -1.563266      4.517747
  N      -8.491046     -2.997801      4.576462
  C      -8.501777     -3.510761      5.950080
  C      -7.910140     -4.929501      6.000010
  C      -8.017534     -5.598835      4.633901
  C      -7.133560     -4.853419      3.599970
  C      -7.657592     -5.129998      2.151558
  C      -9.098873     -4.621912      1.868927
  C      -9.082297     -4.172193      0.402426
  C      -7.696073     -3.537037      0.255338
  C      -6.780982     -4.496820      1.031273
  C      -7.227824     -3.341364      3.914444
  C      -0.770492    -10.071185      9.741121
  C      -1.466828     -8.732973      9.504008
  C      -2.146726     -8.679391      8.125558
  N      -2.896277     -7.472501      7.805668
  C      -4.168073     -7.348992      8.536071
  C      -4.544583     -5.880773      8.737692
  C      -4.281395     -5.073352      7.470665
  C      -2.796572     -5.141525      6.976126
  C      -2.081937     -3.787474      7.214654
  C      -2.175027     -3.173226      8.642841
  C      -0.804769     -2.499101      8.905846
  C      -0.113763     -2.450557      7.533493
  C      -0.583049     -3.747508      6.871430
  C      -2.106214     -6.249674      7.798224
  H      -1.290790      0.117206     -3.707570
  H      -2.718418     -0.917697     -3.923788
  H      -1.153894     -1.641956     -3.500245
  H      -2.783532      0.249834     -1.684393
  H      -1.220450     -0.457313     -1.264200
  H      -3.770247     -2.058647     -1.897692
  H      -2.200705     -2.762893     -1.475492
  H      -3.925059      0.111505      0.361933
  H      -5.113542     -1.065879     -0.261060
  H      -5.488745     -0.414512      2.163864
  H      -5.261306     -2.156903      1.932995
  H      -3.113473     -0.183367      2.854690
  H      -3.930772     -1.380654      3.878771
  H      -1.659475     -2.427297      4.390485
  H      -0.849320     -0.036547      2.726614
  H      -1.161195     -0.136851      4.463808
  H       1.410380      0.030570      3.642318
  H       1.017984     -1.216415      4.846105
  H       1.133847     -1.609789      1.804173
  H       2.097987     -2.492470      3.005551
  H       0.162118     -3.686815      3.818829
  H      -0.257135     -3.571306      2.115626
  H      -1.303743     -2.472657      0.624787
  H      -1.677617     -0.811108      1.065820
  H      -9.664944      0.946970      5.308640
  H     -10.340690      0.587926      3.706112
  H     -11.400635      0.613894      5.132594
  H     -10.249672     -1.396017      6.065463
  H     -10.880679     -1.767372      4.456951
  H      -7.977093     -0.995711      5.102038
  H      -8.624139     -1.252489      3.465247
  H      -9.542167     -3.518633      6.309726
  H      -7.926296     -2.837693      6.626965
  H      -6.848943     -4.881253      6.283105
  H      -8.419936     -5.521856      6.773938
  H      -7.721468     -6.655466      4.691620
  H      -9.063366     -5.577989      4.293398
  H      -7.669100     -6.221168      2.007486
  H      -9.855861     -5.393740      2.068042
  H      -9.331138     -3.768819      2.522634
  H      -9.163944     -5.044159     -0.268960
  H      -9.907543     -3.487396      0.156295
  H      -7.695078     -2.543012      0.734323
  H      -7.382468     -3.395410     -0.789344
  H      -5.890563     -4.002468      1.441436
  H      -6.412616     -5.284975      0.356354
  H      -6.365562     -3.032978      4.530604
  H      -7.164317     -2.763769      2.981628
  H      -1.490889    -10.903317      9.708979
  H      -0.268735    -10.101292     10.718783
  H      -0.008923    -10.264263      8.969319
  H      -2.214349     -8.556624     10.294594
  H      -0.734612     -7.912539      9.578326
  H      -1.372021     -8.819246      7.348507
  H      -2.837234     -9.535993      8.030352
  H      -4.121945     -7.850352      9.523325
  H      -4.958534     -7.860771      7.956018
  H      -3.981697     -5.462766      9.586630
  H      -5.609012     -5.814260      9.010190
  H      -4.910026     -5.483722      6.668067
  H      -4.589008     -4.026730      7.596372
  H      -2.590276     -3.087961      6.533200
  H      -2.389882     -3.926679      9.413356
  H      -2.995962     -2.443673      8.684234
  H      -0.900919     -1.508863      9.373135
  H      -0.205745     -3.121376      9.589772
  H       0.980220     -2.360475      7.603427
  H      -0.482530     -1.588302      6.952928
  H      -0.045626     -4.600770      7.318715
  H      -0.406677     -3.775240      5.788224
  H      -1.916213     -5.845604      8.813213
  H      -1.110265     -6.484598      7.402355
  N      -4.357610     -3.071614      5.089686
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.733083496625
  N      -3.011268     -3.622596      2.596894
  C      -2.826603     -4.528330      1.452842
  C      -2.322549     -5.895842      1.892070
  N      -3.201132     -6.450630      2.919623
  C      -4.452380     -7.026189      2.420184
  C      -5.556005     -6.758052      3.433694
  N      -5.710843     -5.314061      3.695787
  Mo     -3.960785     -4.424430      4.179100
  N      -2.828858     -5.440104      5.501900
  C      -1.854689     -6.387669      4.954427
  C      -2.513966     -7.277615      3.911579
  H      -1.453181     -7.054171      5.726396
  H      -0.984799     -5.861202      4.514187
  H      -3.261974     -7.899679      4.423006
  H      -1.774722     -7.952569      3.436019
  H      -6.487400     -7.200373      3.054212
  H      -5.330234     -7.298207      4.372763
  H      -4.708404     -6.527018      1.475665
  H      -4.349131     -8.111111      2.218273
  H      -2.100763     -4.135464      0.731181
  H      -3.769157     -4.638704      0.887480
  H      -1.321569     -5.782621      2.332969
  H      -2.233236     -6.574475      1.019384
  C      -1.802082     -0.768728     -3.319135
  C      -2.140101     -0.630947     -1.836069
  C      -2.852949     -1.884649     -1.302898
  N      -3.238629     -1.897816      0.102813
  C      -4.280437     -0.939004      0.451599
  C      -4.753815     -1.182067      1.879660
  C      -3.584549     -1.179952      2.858019
  C      -2.503047     -2.208490      2.465543
  C      -1.279763     -2.082495      3.418746
  C      -0.690077     -0.660824      3.621736
  C       0.815652     -0.879944      3.814916
  C       1.122471     -2.012898      2.830415
  C      -0.064093     -2.972446      3.015370
  C      -2.107961     -1.833238      1.019604
  C     -10.398300      0.333594      4.765561
  C     -10.131293     -1.153530      4.992043
  C      -8.739517     -1.559035      4.511541
  N      -8.489544     -2.993453      4.574435
  C      -8.497386     -3.501851      5.949799
  C      -7.904949     -4.919993      6.003082
  C      -8.016268     -5.594121      4.639701
  C      -7.133982     -4.852429      3.601780
  C      -7.659872     -5.133032      2.155015
  C      -9.101651     -4.626933      1.872847
  C      -9.088135     -4.187023      0.403398
  C      -7.703307     -3.550039      0.250198
  C      -6.784757     -4.501457      1.032626
  C      -7.227966     -3.339163      3.910503
  C      -0.765327    -10.075481      9.733239
  C      -1.462702     -8.737329      9.499183
  C      -2.144691     -8.682279      8.121811
  N      -2.895147     -7.475242      7.804256
  C      -4.165850     -7.352653      8.536853
  C      -4.543305     -5.884678      8.738387
  C      -4.281629     -5.077808      7.470480
  C      -2.796613     -5.143587      6.976412
  C      -2.083537     -3.789190      7.217220
  C      -2.179633     -3.175956      8.645439
  C      -0.812519     -2.495269      8.908649
  C      -0.118793     -2.448326      7.537501
  C      -0.584154     -3.747317      6.876740
  C      -2.105347     -6.252151      7.797232
  H      -1.284686      0.122106     -3.702915
  H      -2.712598     -0.911924     -3.921659
  H      -1.148728     -1.637247     -3.497424
  H      -2.778446      0.253652     -1.680739
  H      -1.216687     -0.456019     -1.260161
  H      -3.767809     -2.053415     -1.898141
  H      -2.199710     -2.760150     -1.475184
  H      -3.923048      0.114058      0.363778
  H      -5.111899     -1.061477     -0.261519
  H      -5.489113     -0.412957      2.163649
  H      -5.262014     -2.155203      1.931424
  H      -3.113770     -0.183235      2.856344
  H      -3.932502     -1.380590      3.879117
  H      -1.661370     -2.427948      4.391430
  H      -0.851284     -0.036655      2.728910
  H      -1.160303     -0.138517      4.466402
  H       1.410129      0.028859      3.640485
  H       1.019150     -1.218030      4.844811
  H       1.130079     -1.611965      1.802717
  H       2.096065     -2.494300      3.002841
  H       0.161125     -3.686879      3.821021
  H      -0.260187     -3.574281      2.118169
  H      -1.304386     -2.473138      0.626346
  H      -1.676288     -0.811241      1.067795
  H      -9.659690      0.954535      5.295497
  H     -10.340412      0.589901      3.696367
  H     -11.396034      0.621675      5.125873
  H     -10.243468     -1.385248      6.062836
  H     -10.879139     -1.762402      4.457560
  H      -7.973331     -0.989824      5.091724
  H      -8.624945     -1.251752      3.457689
  H      -9.537074     -3.509031      6.311472
  H      -7.920977     -2.826315      6.623402
  H      -6.842870     -4.870079      6.282454
  H      -8.411945     -5.509682      6.780900
  H      -7.720561     -6.650715      4.700114
  H      -9.062835     -5.573737      4.301407
  H      -7.670861     -6.224480      2.013038
  H      -9.858309     -5.397078      2.079369
  H      -9.331972     -3.768972      2.520964
  H      -9.169211     -5.063551     -0.262136
  H      -9.914993     -3.505431      0.153888
  H      -7.704177     -2.552470      0.721761
  H      -7.391349     -3.415695     -0.795933
  H      -5.898001     -3.999811      1.441934
  H      -6.410323     -5.291156      0.362916
  H      -6.364068     -3.027264      4.522602
  H      -7.168179     -2.765674      2.974871
  H      -1.485257    -10.907993      9.700808
  H      -0.262115    -10.106865     10.710115
  H      -0.004693    -10.266863      8.960069
  H      -2.209281     -8.562421     10.290971
  H      -0.730894     -7.916541      9.573680
  H      -1.371223     -8.820853      7.343317
  H      -2.834982     -9.539076      8.026615
  H      -4.117521     -7.853966      9.524048
  H      -4.956940     -7.865268      7.958423
  H      -3.980018     -5.465839      9.586615
  H      -5.607562     -5.818857      9.011605
  H      -4.909317     -5.490617      6.668377
  H      -4.591452     -4.031678      7.594661
  H      -2.591370     -3.089586      6.535366
  H      -2.390561     -3.930928      9.415617
  H      -3.004225     -2.450581      8.687287
  H      -0.913759     -1.503711      9.372040
  H      -0.212360     -3.112376      9.596212
  H       0.974846     -2.355763      7.609480
  H      -0.488079     -1.587956      6.954489
  H      -0.046219     -4.598938      7.326537
  H      -0.405527     -3.776525      5.793932
  H      -1.914464     -5.848917      8.812415
  H      -1.109614     -6.486545      7.400504
  N      -4.357969     -3.071225      5.091438
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.733086833684
  N      -3.013880     -3.621808      2.598513
  C      -2.832588     -4.527297      1.453789
  C      -2.327726     -5.895304      1.891094
  N      -3.203423     -6.450560      2.920756
  C      -4.455463     -7.027340      2.424770
  C      -5.557102     -6.756532      3.439798
  N      -5.711753     -5.311712      3.697817
  Mo     -3.961705     -4.422979      4.181745
  N      -2.828408     -5.439971      5.502469
  C      -1.852763     -6.384407      4.952161
  C      -2.513106     -7.276229      3.911771
  H      -1.445284     -7.048634      5.722964
  H      -0.986337     -5.855192      4.508457
  H      -3.259202     -7.898955      4.425147
  H      -1.773995     -7.950478      3.434846
  H      -6.489334     -7.200501      3.064358
  H      -5.328600     -7.293573      4.379982
  H      -4.713226     -6.530592      1.479464
  H      -4.352408     -8.112716      2.225403
  H      -2.108575     -4.134466      0.730288
  H      -3.776823     -4.637373      0.891139
  H      -1.325506     -5.781987      2.329135
  H      -2.240524     -6.573399      1.017783
  C      -1.793861     -0.764241     -3.314477
  C      -2.133370     -0.628468     -1.831612
  C      -2.849967     -1.881401     -1.301565
  N      -3.237865     -1.895769      0.103679
  C      -4.279137     -0.936235      0.452024
  C      -4.754904     -1.180656      1.879136
  C      -3.586603     -1.179020      2.859003
  C      -2.505057     -2.207698      2.467252
  C      -1.282515     -2.082109      3.421315
  C      -0.692375     -0.660550      3.624423
  C       0.813464     -0.879908      3.816743
  C       1.119428     -2.013349      2.832570
  C      -0.067015     -2.972603      3.019189
  C      -2.108269     -1.833042      1.021805
  C     -10.391232      0.344778      4.753408
  C     -10.124514     -1.141297      4.986959
  C      -8.735599     -1.550927      4.501802
  N      -8.486656     -2.985262      4.570983
  C      -8.490047     -3.486748      5.948983
  C      -7.897081     -4.904241      6.007315
  C      -8.014873     -5.585655      4.648097
  C      -7.135005     -4.850127      3.603898
  C      -7.663971     -5.137810      2.159781
  C      -9.106364     -4.634292      1.878101
  C      -9.097639     -4.209694      0.404237
  C      -7.714382     -3.571537      0.240704
  C      -6.791221     -4.510717      1.032924
  C      -7.228065     -3.334889      3.903451
  C      -0.754530    -10.081864      9.720203
  C      -1.456572     -8.745148      9.492101
  C      -2.139957     -8.687465      8.115565
  N      -2.892279     -7.480686      7.801249
  C      -4.162165     -7.360489      8.535895
  C      -4.541306     -5.893282      8.739521
  C      -4.281957     -5.085485      7.471572
  C      -2.796869     -5.147320      6.977676
  C      -2.086413     -3.792183      7.221757
  C      -2.184741     -3.181633      8.650674
  C      -0.823253     -2.488202      8.911080
  C      -0.127789     -2.443417      7.540517
  C      -0.587084     -3.746078      6.882698
  C      -2.103577     -6.256655      7.795877
  H      -1.274990      0.126593     -3.696259
  H      -2.703832     -0.905510     -3.918288
  H      -1.141248     -1.633195     -3.493384
  H      -2.769681      0.257441     -1.675255
  H      -1.210201     -0.456994     -1.254317
  H      -3.763978     -2.047299     -1.898796
  H      -2.198316     -2.758096     -1.474009
  H      -3.920313      0.116595      0.366401
  H      -5.109497     -1.056204     -0.262744
  H      -5.490865     -0.412112      2.162699
  H      -5.262445     -2.154238      1.929359
  H      -3.115303     -0.182551      2.858359
  H      -3.935881     -1.379710      3.879625
  H      -1.665011     -2.427260      4.393772
  H      -0.854152     -0.035947      2.732000
  H      -1.162047     -0.138447      4.469538
  H       1.408012      0.028720      3.641659
  H       1.017711     -1.217686      4.846582
  H       1.126258     -1.613129      1.804577
  H       2.093155     -2.494692      3.004516
  H       0.158419     -3.685625      3.826005
  H      -0.263350     -3.576034      2.123050
  H      -1.305289     -2.474334      0.629518
  H      -1.674838     -0.811801      1.070569
  H      -9.649178      0.967942      5.275890
  H     -10.338778      0.594965      3.682482
  H     -11.386740      0.636004      5.117328
  H     -10.231599     -1.366812      6.059600
  H     -10.875740     -1.752364      4.459758
  H      -7.965867     -0.979469      5.075060
  H      -8.625857     -1.249077      3.445806
  H      -9.528662     -3.492411      6.313760
  H      -7.911808     -2.807812      6.617529
  H      -6.833680     -4.852505      6.281004
  H      -8.400138     -5.489489      6.791072
  H      -7.720117     -6.642322      4.712679
  H      -9.062596     -5.565584      4.313499
  H      -7.674982     -6.229820      2.021996
  H      -9.862604     -5.401670      2.095880
  H      -9.334032     -3.769066      2.517566
  H      -9.178745     -5.093297     -0.251991
  H      -9.926374     -3.532325      0.149715
  H      -7.716932     -2.568448      0.700468
  H      -7.405397     -3.449132     -0.807727
  H      -5.909198     -3.998974      1.439907
  H      -6.409055     -5.303516      0.371380
  H      -6.361341     -3.017811      4.508862
  H      -7.174243     -2.768085      2.963358
  H      -1.471324    -10.916882      9.683210
  H      -0.251777    -10.116208     10.697226
  H       0.007350    -10.266543      8.946606
  H      -2.203150     -8.575772     10.285096
  H      -0.727469     -7.922200      9.569209
  H      -1.367117     -8.822438      7.335790
  H      -2.828831     -9.545218      8.018775
  H      -4.111854     -7.863884      9.521900
  H      -4.953552     -7.872932      7.957704
  H      -3.977786     -5.474233      9.587473
  H      -5.605458     -5.829418      9.013517
  H      -4.908321     -5.501081      6.669841
  H      -4.594596     -4.040165      7.595027
  H      -2.595104     -3.092121      6.540896
  H      -2.386285     -3.939560      9.420510
  H      -3.016210     -2.464321      8.695591
  H      -0.933324     -1.494546      9.367884
  H      -0.218922     -3.095579      9.603607
  H       0.965341     -2.346026      7.613726
  H      -0.499665     -1.586363      6.954311
  H      -0.046654     -4.594558      7.335619
  H      -0.406876     -3.777478      5.800180
  H      -1.911754     -5.855317      8.811573
  H      -1.107966     -6.489337      7.397677
  N      -4.359195     -3.070822      5.095400
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.733088544458
  N      -3.013912     -3.622087      2.598462
  C      -2.833747     -4.527449      1.453488
  C      -2.329074     -5.895755      1.890192
  N      -3.204432     -6.450974      2.920233
  C      -4.456660     -7.027826      2.424752
  C      -5.557915     -6.756216      3.440013
  N      -5.712166     -5.311180      3.697132
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  N      -2.829098     -5.440484      5.502115
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  C      -2.513841     -7.276640      3.911095
  H      -1.445635     -7.048961      5.722022
  H      -0.987295     -5.855316      4.507468
  H      -3.259740     -7.899537      4.424526
  H      -1.774691     -7.950741      3.433980
  H      -6.490397     -7.200323      3.065396
  H      -5.328818     -7.292492      4.380468
  H      -4.714590     -6.531570      1.479235
  H      -4.353832     -8.113336      2.226000
  H      -2.110246     -4.134541      0.729516
  H      -3.778467     -4.637163      0.891548
  H      -1.326584     -5.782707      2.327708
  H      -2.242589     -6.573617      1.016651
  C      -1.791437     -0.762971     -3.313514
  C      -2.130904     -0.627952     -1.830575
  C      -2.848784     -1.880580     -1.301528
  N      -3.237075     -1.895475      0.103673
  C      -4.277861     -0.935397      0.452284
  C      -4.754064     -1.180356      1.879205
  C      -3.585827     -1.179253      2.859215
  C      -2.504514     -2.208138      2.467317
  C      -1.281910     -2.082932      3.421368
  C      -0.691166     -0.661574      3.624188
  C       0.814439     -0.881657      3.817209
  C       1.120262     -2.015445      2.833357
  C      -0.066818     -2.974032      3.019516
  C      -2.107570     -1.833577      1.021988
  C     -10.389461      0.347125      4.753420
  C     -10.122659     -1.138747      4.988171
  C      -8.734696     -1.549225      4.501052
  N      -8.486056     -2.983585      4.570937
  C      -8.488125     -3.484097      5.949302
  C      -7.894587     -4.901262      6.008020
  C      -8.014443     -5.583886      4.649539
  C      -7.135485     -4.849388      3.603880
  C      -7.665591     -5.137881      2.160460
  C      -9.107821     -4.633783      1.879456
  C      -9.100327     -4.212309      0.404765
  C      -7.716991     -3.574887      0.238588
  C      -6.793229     -4.512034      1.032590
  C      -7.228360     -3.333803      3.902048
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  C      -1.454598     -8.745683      9.492355
  C      -2.136732     -8.688367      8.115223
  N      -2.890609     -7.482706      7.800524
  C      -4.160858     -7.363960      8.534900
  C      -4.541510     -5.897244      8.739201
  C      -4.283289     -5.089228      7.471251
  C      -2.798037     -5.148898      6.977649
  C      -2.089270     -3.793023      7.222461
  C      -2.188558     -3.183042      8.651456
  C      -0.829918     -2.483051      8.909935
  C      -0.133568     -2.440136      7.539631
  C      -0.590010     -3.744950      6.884041
  C      -2.103451     -6.257621      7.795619
  H      -1.271788      0.127687     -3.694649
  H      -2.701548     -0.902963     -3.917433
  H      -1.139701     -1.632452     -3.493061
  H      -2.766391      0.258442     -1.673573
  H      -1.207611     -0.457910     -1.253066
  H      -3.762724     -2.045322     -1.899141
  H      -2.197761     -2.757707     -1.474192
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  H      -5.107971     -1.054303     -0.262921
  H      -5.489880     -0.411779      2.162987
  H      -5.261677     -2.153945      1.928982
  H      -3.114326     -0.182871      2.859003
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  H      -1.664516     -2.427666      4.393946
  H      -0.852186     -0.037292      2.731401
  H      -1.161004     -0.138882      4.468849
  H       1.409469      0.026661      3.642074
  H       1.018216     -1.219191      4.847218
  H       1.127664     -1.615376      1.805314
  H       2.093669     -2.497276      3.005738
  H       0.157860     -3.687344      3.826284
  H      -0.263111     -3.577169      2.123148
  H      -1.304834     -2.475252      0.629772
  H      -1.673607     -0.812580      1.070986
  H      -9.646290      0.970707      5.273819
  H     -10.338924      0.596000      3.682093
  H     -11.384238      0.638988      5.118827
  H     -10.227946     -1.363111      6.061244
  H     -10.874955     -1.750200      4.462926
  H      -7.963793     -0.977550      5.072514
  H      -8.626629     -1.248175      3.444635
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  H      -7.909658     -2.804533      6.616983
  H      -6.830723     -4.848962      6.279813
  H      -8.396156     -5.485816      6.793257
  H      -7.719939     -6.640620      4.714552
  H      -9.062557     -5.563684      4.316268
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  H      -9.864398     -5.400130      2.099737
  H      -9.334423     -3.767046      2.517306
  H      -9.182240     -5.097298     -0.249528
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  H      -7.408868     -3.455236     -0.810394
  H      -5.912056     -3.998600      1.439266
  H      -6.409637     -5.305464      0.372669
  H      -6.360865     -3.015811      4.505845
  H      -7.176303     -2.768155      2.961160
  H      -1.462382    -10.917916      9.678776
  H      -0.247946    -10.115299     10.697376
  H       0.015766    -10.260946      8.947029
  H      -2.202460     -8.580012     10.284934
  H      -0.728139     -7.920595      9.571436
  H      -1.362868     -8.821385      7.336086
  H      -2.823924     -9.547326      8.017298
  H      -4.110465     -7.868240      9.520394
  H      -4.951648     -7.876534      7.955955
  H      -3.978407     -5.477655      9.587179
  H      -5.605764     -5.834827      9.013192
  H      -4.908734     -5.506497      6.669630
  H      -4.597506     -4.044347      7.594264
  H      -2.598453     -3.093160      6.541750
  H      -2.385244     -3.942009      9.421528
  H      -3.023468     -2.469808      8.697701
  H      -0.944424     -1.488145      9.362902
  H      -0.223414     -3.085060      9.605242
  H       0.959319     -2.340549      7.613454
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  H      -0.048304     -4.591546      7.339076
  H      -0.409028     -3.778093      5.801693
  H      -1.912481     -5.856339      8.811456
  H      -1.107386     -6.488873      7.397689
  N      -4.359734     -3.070958      5.095546
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.733089836011
  N      -3.014818     -3.622103      2.599781
  C      -2.836201     -4.527305      1.454395
  C      -2.331466     -5.895958      1.889935
  N      -3.206144     -6.451545      2.920438
  C      -4.458803     -7.028370      2.425925
  C      -5.559217     -6.755515      3.441827
  N      -5.712909     -5.310079      3.697149
  Mo     -3.962857     -4.422657      4.182839
  N      -2.829740     -5.441250      5.502497
  C      -1.854258     -6.385248      4.950913
  C      -2.514941     -7.277244      3.910786
  H      -1.445852     -7.049548      5.721087
  H      -0.988722     -5.855363      4.506387
  H      -3.260396     -7.900450      4.424474
  H      -1.775804     -7.951051      3.433254
  H      -6.492208     -7.199984      3.068950
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  H      -4.717058     -6.532801      1.480155
  H      -4.356519     -8.114097      2.228060
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  H      -3.781579     -4.636708      0.893465
  H      -1.328586     -5.783427      2.326709
  H      -2.246065     -6.573280      1.015898
  C      -1.788817     -0.760611     -3.310870
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  C      -2.847887     -1.878935     -1.300266
  N      -3.236852     -1.894715      0.104789
  C      -4.277284     -0.934176      0.453662
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  C      -2.107559     -1.833939      1.023561
  C     -10.385019      0.353451      4.747995
  C     -10.118207     -1.131853      4.986331
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  C      -8.013898     -5.579041      4.652733
  C      -7.136074     -4.847801      3.603912
  C      -7.667422     -5.139492      2.161698
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  C      -7.722398     -3.584076      0.233528
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  N      -2.888087     -7.486185      7.799706
  C      -4.157903     -7.369383      8.535203
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  C      -2.092216     -3.794848      7.224688
  C      -2.191986     -3.186104      8.653951
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  H      -1.267766      0.129651     -3.690993
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  H      -1.138648     -1.631067     -3.491336
  H      -2.762816      0.260346     -1.670062
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  H      -2.197616     -2.756555     -1.473269
  H      -3.916862      0.118256      0.370172
  H      -5.106878     -1.052062     -0.262279
  H      -5.490006     -0.411570      2.164255
  H      -5.261708     -2.153704      1.929515
  H      -3.114671     -0.182766      2.860419
  H      -3.935561     -1.380041      3.880966
  H      -1.665820     -2.427828      4.395739
  H      -0.851767     -0.038291      2.732818
  H      -1.161494     -0.139156      4.470184
  H       1.409316      0.025085      3.644127
  H       1.017441     -1.220271      4.849567
  H       1.127257     -1.617120      1.807749
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  H      -0.264292     -3.578180      2.125361
  H      -1.305059     -2.476014      0.631398
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  H      -9.639899      0.978224      5.264159
  H     -10.337769      0.598949      3.675743
  H     -11.378507      0.646835      5.115679
  H     -10.220399     -1.353130      6.060354
  H     -10.872352     -1.744435      4.465048
  H      -7.958956     -0.971772      5.063883
  H      -8.626823     -1.246104      3.438724
  H      -9.521518     -3.480994      6.315597
  H      -7.903957     -2.795165      6.613688
  H      -6.825756     -4.840449      6.278145
  H      -8.390054     -5.475525      6.797379
  H      -7.720303     -6.635947      4.719528
  H      -9.062676     -5.558348      4.321640
  H      -7.679320     -6.231815      2.026328
  H      -9.866197     -5.401991      2.106247
  H      -9.336068     -3.766890      2.514703
  H      -9.186440     -5.110593     -0.245766
  H      -9.934465     -3.547335      0.146736
  H      -7.725567     -2.577484      0.685555
  H      -7.415427     -3.469429     -0.816338
  H      -5.917326     -3.997601      1.437166
  H      -6.409278     -5.310275      0.375370
  H      -6.359011     -3.011390      4.498350
  H      -7.179059     -2.768626      2.954977
  H      -1.450752    -10.922126      9.669801
  H      -0.240271    -10.118448     10.692231
  H       0.026072    -10.258195      8.941770
  H      -2.198085     -8.588107     10.283055
  H      -0.726063     -7.922211      9.570556
  H      -1.358560     -8.821780      7.333422
  H      -2.818404     -9.551010      8.013938
  H      -4.106243     -7.873804      9.520537
  H      -4.948239     -7.882910      7.956453
  H      -3.978290     -5.482686      9.587832
  H      -5.605137     -5.842846      9.014113
  H      -4.908388     -5.514727      6.670396
  H      -4.600885     -4.050942      7.594401
  H      -2.602128     -3.094821      6.544682
  H      -2.378993     -3.947194      9.424332
  H      -3.033006     -2.480328      8.703737
  H      -0.960238     -1.477376      9.353763
  H      -0.227707     -3.066811      9.608223
  H       0.951690     -2.332912      7.612370
  H      -0.515223     -1.583820      6.945730
  H      -0.049463     -4.587611      7.345203
  H      -0.411387     -3.780508      5.804526
  H      -1.911770     -5.859337      8.811260
  H      -1.106151     -6.489732      7.396795
  N      -4.360514     -3.071359      5.097738
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.733091397482
  N      -3.014340     -3.622707      2.600387
  C      -2.836846     -4.527732      1.454592
  C      -2.332847     -5.896862      1.889321
  N      -3.207864     -6.452504      2.919611
  C      -4.460939     -7.028528      2.425113
  C      -5.560939     -6.754651      3.441260
  N      -5.713532     -5.308948      3.695896
  Mo     -3.963083     -4.423067      4.182885
  N      -2.830591     -5.442826      5.502072
  C      -1.855978     -6.387609      4.950176
  C      -2.517110     -7.278898      3.909619
  H      -1.448608     -7.052770      5.720131
  H      -0.990025     -5.858224      4.505900
  H      -3.262846     -7.901946      4.423099
  H      -1.778274     -7.952888      3.431931
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  H      -4.718883     -6.532960      1.479274
  H      -4.359481     -8.114379      2.227496
  H      -2.114636     -4.134105      0.729783
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  H      -1.329888     -5.785343      2.326170
  H      -2.248131     -6.573737      1.014887
  C      -1.785326     -0.760031     -3.309454
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  C      -2.845461     -1.878955     -1.299830
  N      -3.235254     -1.895341      0.104989
  C      -4.276021     -0.934957      0.453630
  C      -4.753632     -1.181456      1.879804
  C      -3.586204     -1.180106      2.860467
  C      -2.504560     -2.209122      2.469385
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  C      -0.691880     -0.662634      3.627391
  C       0.813375     -0.883248      3.822157
  C       1.119818     -2.017697      2.839154
  C      -0.067972     -2.975692      3.024413
  C      -2.106404     -1.834739      1.024429
  C     -10.382525      0.357677      4.746366
  C     -10.115212     -1.127192      4.986932
  C      -8.730243     -1.540833      4.494047
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  N      -2.885687     -7.489605      7.799581
  C      -4.154667     -7.374348      8.536801
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  C      -2.095860     -3.796901      7.225929
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  H      -1.263685      0.130139     -3.688972
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  H      -1.135668     -1.630845     -3.490000
  H      -2.760156      0.260449     -1.668859
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  H      -3.759094     -2.041795     -1.898398
  H      -2.195031     -2.756466     -1.472740
  H      -3.915536      0.117482      0.370979
  H      -5.104967     -1.052819     -0.263052
  H      -5.489980     -0.413398      2.163703
  H      -5.260745     -2.155364      1.928845
  H      -3.115283     -0.183412      2.860588
  H      -3.935773     -1.381118      3.880943
  H      -1.666794     -2.427838      4.397123
  H      -0.851263     -0.039108      2.733789
  H      -1.162690     -0.139095      4.470969
  H       1.408808      0.024790      3.646773
  H       1.016207     -1.219980      4.852597
  H       1.128077     -1.617952      1.811002
  H       2.092850     -2.499877      3.012505
  H       0.155383     -3.688939      3.831629
  H      -0.263672     -3.578727      2.127844
  H      -1.303681     -2.476757      0.632567
  H      -1.671935     -0.814022      1.073940
  H      -9.635975      0.983426      5.259265
  H     -10.338147      0.600891      3.673475
  H     -11.375011      0.651816      5.116143
  H     -10.214679     -1.346468      6.061621
  H     -10.870697     -1.740690      4.468663
  H      -7.955697     -0.967452      5.058838
  H      -8.627720     -1.244185      3.435809
  H      -9.517282     -3.475165      6.317161
  H      -7.899295     -2.788718      6.612013
  H      -6.821138     -4.834181      6.276479
  H      -8.384220     -5.468598      6.800365
  H      -7.719909     -6.632237      4.722543
  H      -9.062441     -5.554229      4.325828
  H      -7.683881     -6.231776      2.028865
  H      -9.869115     -5.398511      2.111486
  H      -9.336263     -3.763134      2.514574
  H      -9.192381     -5.114518     -0.242443
  H      -9.937757     -3.549204      0.147032
  H      -7.727248     -2.580513      0.679643
  H      -7.420098     -3.477234     -0.819958
  H      -5.920095     -3.999648      1.434111
  H      -6.412753     -5.314825      0.375907
  H      -6.357644     -3.007996      4.493389
  H      -7.181407     -2.767829      2.951274
  H      -1.438945    -10.924445      9.664842
  H      -0.231017    -10.118759     10.688669
  H       0.036071    -10.255339      8.938027
  H      -2.192295     -8.593582     10.282346
  H      -0.722812     -7.922380      9.569324
  H      -1.354502     -8.822664      7.331760
  H      -2.812815     -9.554435      8.012929
  H      -4.100952     -7.877609      9.522608
  H      -4.944778     -7.889732      7.959410
  H      -3.977727     -5.486221      9.587784
  H      -5.604237     -5.850039      9.015509
  H      -4.908333     -5.524509      6.670575
  H      -4.605340     -4.058196      7.592494
  H      -2.606111     -3.096982      6.546035
  H      -2.373517     -3.952127      9.425883
  H      -3.044905     -2.491580      8.708289
  H      -0.979635     -1.464747      9.342036
  H      -0.234706     -3.045617      9.611125
  H       0.942587     -2.324414      7.611373
  H      -0.525029     -1.582753      6.938393
  H      -0.051214     -4.583252      7.352445
  H      -0.413388     -3.783872      5.807579
  H      -1.910744     -5.861640      8.810205
  H      -1.105318     -6.490882      7.395031
  N      -4.360243     -3.072073      5.098480
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.733095129690
  N      -3.015419     -3.623887      2.602066
  C      -2.841181     -4.528284      1.455081
  C      -2.337873     -5.898272      1.887516
  N      -3.212578     -6.454476      2.917993
  C      -4.466659     -7.029372      2.424511
  C      -5.565216     -6.753396      3.441775
  N      -5.715726     -5.307049      3.694230
  Mo     -3.964676     -4.424074      4.183761
  N      -2.832342     -5.445954      5.501113
  C      -1.859425     -6.391889      4.947946
  C      -2.521609     -7.281940      3.906773
  H      -1.453515     -7.058773      5.717117
  H      -0.993065     -5.863137      4.503768
  H      -3.267225     -7.905188      4.420227
  H      -1.783256     -7.955818      3.428282
  H      -6.499907     -7.196873      3.072145
  H      -5.332947     -7.285877      4.383512
  H      -4.724701     -6.534136      1.478559
  H      -4.366703     -8.115490      2.227627
  H      -2.120532     -4.133871      0.729197
  H      -3.788120     -4.635904      0.896358
  H      -1.334451     -5.788641      2.323775
  H      -2.254953     -6.574104      1.012123
  C      -1.777539     -0.755758     -3.303995
  C      -2.118994     -0.623620     -1.821168
  C      -2.841070     -1.876044     -1.297104
  N      -3.232251     -1.894347      0.107293
  C      -4.272396     -0.933281      0.456524
  C      -4.751599     -1.181798      1.881733
  C      -3.585031     -1.181457      2.863051
  C      -2.503933     -2.211274      2.472251
  C      -1.283228     -2.088117      3.429228
  C      -0.690226     -0.667885      3.633055
  C       0.814677     -0.890638      3.828116
  C       1.119774     -2.025263      2.844834
  C      -0.069407     -2.981731      3.029588
  C      -2.103982     -1.836598      1.027894
  C     -10.374630      0.369625      4.737117
  C     -10.107116     -1.114149      4.984368
  C      -8.725215     -1.531535      4.486055
  N      -8.478707     -2.965683      4.565375
  C      -8.471841     -3.455737      5.947471
  C      -7.878452     -4.872444      6.012351
  C      -8.012129     -5.565903      4.660451
  C      -7.138264     -4.842264      3.603230
  C      -7.675222     -5.140033      2.164629
  C      -9.117764     -4.636312      1.886374
  C      -9.118451     -4.235856      0.406196
  C      -7.736454     -3.599499      0.224390
  C      -6.807103     -4.522719      1.028313
  C      -7.227630     -3.323271      3.888193
  C      -0.704822    -10.083477      9.698421
  C      -1.427972     -8.755811      9.481745
  C      -2.117080     -8.699216      8.108164
  N      -2.879615     -7.497734      7.799621
  C      -4.145412     -7.386374      8.542889
  C      -4.537239     -5.921817      8.743238
  C      -4.289463     -5.118604      7.470731
  C      -2.803079     -5.161999      6.978711
  C      -2.105110     -3.801803      7.229828
  C      -2.210098     -3.195834      8.658637
  C      -0.878629     -2.435695      8.895530
  C      -0.172825     -2.416250      7.528343
  C      -0.605826     -3.741241      6.897482
  C      -2.099204     -6.268253      7.791938
  H      -1.253862      0.133952     -3.681757
  H      -2.687504     -0.890020     -3.909485
  H      -1.129684     -1.627754     -3.485255
  H      -2.752748      0.263792     -1.663098
  H      -1.196390     -0.458008     -1.241345
  H      -3.754589     -2.036558     -1.896503
  H      -2.191515     -2.754023     -1.470807
  H      -3.910455      0.118784      0.376436
  H      -5.100304     -1.049394     -0.261622
  H      -5.488064     -0.413972      2.166180
  H      -5.259089     -2.155611      1.929465
  H      -3.114037     -0.184780      2.863754
  H      -3.934734     -1.382970      3.883406
  H      -1.668865     -2.431844      4.400926
  H      -0.848111     -0.043760      2.739612
  H      -1.160792     -0.144189      4.476645
  H       1.411273      0.016650      3.652693
  H       1.016953     -1.227595      4.858600
  H       1.128276     -1.625038      1.816869
  H       2.092157     -2.508793      3.017911
  H       0.152558     -3.695241      3.836982
  H      -0.265668     -3.584328      2.132858
  H      -1.302073     -2.479699      0.635975
  H      -1.667939     -0.816632      1.078330
  H      -9.624646      0.997653      5.242145
  H     -10.336341      0.606546      3.662597
  H     -11.364747      0.666490      5.111042
  H     -10.200883     -1.327655      6.060726
  H     -10.865816     -1.729783      4.473359
  H      -7.946974     -0.956554      5.044139
  H      -8.627960     -1.239606      3.425986
  H      -9.508104     -3.458871      6.319109
  H      -7.888942     -2.771637      6.606416
  H      -6.811795     -4.818182      6.272826
  H      -8.372440     -5.449986      6.807495
  H      -7.720500     -6.623112      4.731104
  H      -9.062895     -5.544015      4.335664
  H      -7.690463     -6.232880      2.033771
  H      -9.874558     -5.397846      2.122643
  H      -9.339871     -3.760317      2.513060
  H      -9.203501     -5.129584     -0.235611
  H      -9.948401     -3.562085      0.146037
  H      -7.738002     -2.588517      0.666275
  H      -7.433225     -3.495179     -0.827659
  H      -5.929400     -3.998905      1.429327
  H      -6.417469     -5.321430      0.378549
  H      -6.354199     -3.000439      4.480614
  H      -7.186304     -2.767261      2.941127
  H      -1.408457    -10.929291      9.652862
  H      -0.203279    -10.118769     10.676017
  H       0.060830    -10.249797      8.924409
  H      -2.173161     -8.605176     10.279791
  H      -0.710825     -7.922774      9.562194
  H      -1.345634     -8.825298      7.325431
  H      -2.799050     -9.562482      8.011363
  H      -4.084651     -7.885308      9.530510
  H      -4.935453     -7.907791      7.970929
  H      -3.975432     -5.493614      9.587719
  H      -5.601188     -5.867578      9.020309
  H      -4.907831     -5.550710      6.671244
  H      -4.617549     -4.077108      7.586407
  H      -2.615988     -3.101944      6.550231
  H      -2.355684     -3.964638      9.430435
  H      -3.076790     -2.523115      8.722046
  H      -1.034049     -1.428647      9.307630
  H      -0.254639     -2.983910      9.619012
  H       0.917959     -2.300187      7.608675
  H      -0.551151     -1.579866      6.917231
  H      -0.055589     -4.570588      7.373812
  H      -0.417650     -3.793553      5.816967
  H      -1.907693     -5.867149      8.807662
  H      -1.103220     -6.493451      7.390502
  N      -4.361307     -3.073941      5.101127
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.733091735550
  N      -3.016865     -3.627605      2.605921
  C      -2.849285     -4.530579      1.456328
  C      -2.348625     -5.902789      1.883799
  N      -3.223688     -6.460001      2.913855
  C      -4.480163     -7.031144      2.421865
  C      -5.575508     -6.750609      3.441530
  N      -5.720672     -5.302949      3.690095
  Mo     -3.967727     -4.427628      4.185490
  N      -2.836174     -5.454808      5.498537
  C      -1.868176     -6.404576      4.942936
  C      -2.533556     -7.290678      3.900010
  H      -1.467068     -7.076079      5.710466
  H      -0.999797     -5.878527      4.499615
  H      -3.279880     -7.913510      4.413049
  H      -1.796926     -7.965233      3.419967
  H      -6.512987     -7.192157      3.076933
  H      -5.340632     -7.280201      4.384188
  H      -4.737956     -6.535691      1.476027
  H      -4.384123     -8.117725      2.225704
  H      -2.131206     -4.134902      0.728760
  H      -3.798528     -4.635179      0.900845
  H      -1.344447     -5.798105      2.319512
  H      -2.269251     -6.576226      1.006247
  C      -1.754360     -0.747633     -3.291045
  C      -2.100694     -0.618536     -1.808983
  C      -2.827446     -1.871101     -1.291402
  N      -3.223454     -1.893591      0.111527
  C      -4.263450     -0.931897      0.460484
  C      -4.747905     -1.185087      1.882886
  C      -3.584545     -1.185904      2.867285
  C      -2.503153     -2.216519      2.478666
  C      -1.285824     -2.095848      3.440507
  C      -0.690875     -0.676840      3.646874
  C       0.813778     -0.901511      3.842283
  C       1.117609     -2.036756      2.859245
  C      -0.072771     -2.991802      3.044222
  C      -2.097717     -1.841045      1.036061
  C     -10.357401      0.395359      4.718251
  C     -10.089186     -1.085925      4.979735
  C      -8.713865     -1.511255      4.470025
  N      -8.469959     -2.945103      4.559706
  C      -8.453597     -3.423898      5.945659
  C      -7.861115     -4.840436      6.017025
  C      -8.010153     -5.545346      4.672503
  C      -7.141994     -4.833804      3.602618
  C      -7.687782     -5.140481      2.169558
  C      -9.130376     -4.635577      1.895370
  C      -9.139687     -4.253644      0.410593
  C      -7.758338     -3.620333      0.213248
  C      -6.824214     -4.532681      1.024194
  C      -7.226263     -3.311326      3.873886
  C      -0.648231    -10.087190      9.670074
  C      -1.387484     -8.766282      9.465339
  C      -2.095155     -8.713713      8.101108
  N      -2.867947     -7.516571      7.802233
  C      -4.123445     -7.411209      8.563485
  C      -4.529681     -5.948446      8.751374
  C      -4.297406     -5.158118      7.468293
  C      -2.809795     -5.180350      6.978614
  C      -2.125332     -3.815078      7.238000
  C      -2.236758     -3.213622      8.665621
  C      -0.950859     -2.365653      8.865971
  C      -0.228019     -2.383906      7.505840
  C      -0.625775     -3.738499      6.915447
  C      -2.093966     -6.283004      7.786226
  H      -1.226658      0.141485     -3.664527
  H      -2.662849     -0.877106     -3.899797
  H      -1.109062     -1.621437     -3.472609
  H      -2.733293      0.269687     -1.651104
  H      -1.179981     -0.456967     -1.225099
  H      -3.739757     -2.027203     -1.893852
  H      -2.179092     -2.749755     -1.465984
  H      -3.899096      0.119641      0.386321
  H      -5.088092     -1.044840     -0.261873
  H      -5.485865     -0.418537      2.167365
  H      -5.255349     -2.159107      1.927094
  H      -3.114092     -0.188935      2.869787
  H      -3.935782     -1.388772      3.886893
  H      -1.676125     -2.439230      4.410344
  H      -0.846914     -0.051569      2.753913
  H      -1.161598     -0.153675      4.490660
  H       1.411313      0.005015      3.665972
  H       1.015676     -1.237907      4.873030
  H       1.125646     -1.636387      1.831320
  H       2.089497     -2.521347      3.031874
  H       0.147429     -3.703975      3.853316
  H      -0.269087     -3.595443      2.148232
  H      -1.296667     -2.485928      0.644996
  H      -1.658988     -0.822414      1.088909
  H      -9.600363      1.028171      5.206464
  H     -10.332082      0.618909      3.640517
  H     -11.342431      0.698015      5.100856
  H     -10.170773     -1.287093      6.059440
  H     -10.854529     -1.706053      4.484268
  H      -7.927948     -0.933009      5.013887
  H      -8.627795     -1.229247      3.406260
  H      -9.487377     -3.423333      6.324346
  H      -7.865406     -2.735346      6.595006
  H      -6.791582     -4.784657      6.265338
  H      -8.347160     -5.410308      6.822508
  H      -7.721806     -6.603044      4.749291
  H      -9.063772     -5.521364      4.357020
  H      -7.707714     -6.234020      2.045261
  H      -9.887788     -5.391854      2.146555
  H      -9.346695     -3.751341      2.512460
  H      -9.229899     -5.154609     -0.220140
  H      -9.970052     -3.581502      0.147372
  H      -7.757396     -2.603657      0.641504
  H      -7.460655     -3.529812     -0.841709
  H      -5.947533     -4.001638      1.418096
  H      -6.432465     -5.337091      0.382905
  H      -6.346262     -2.984720      4.454237
  H      -7.196043     -2.765219      2.920740
  H      -1.344019    -10.939826      9.630323
  H      -0.136079    -10.119605     10.642230
  H       0.110463    -10.244977      8.887481
  H      -2.122488     -8.626639     10.274689
  H      -0.677581     -7.926399      9.538224
  H      -1.332916     -8.836237      7.308838
  H      -2.773607     -9.580795      8.013609
  H      -4.042879     -7.895788      9.556977
  H      -4.914953     -7.948984      8.009287
  H      -3.967918     -5.504669      9.587656
  H      -5.592419     -5.902907      9.034622
  H      -4.905837     -5.614028      6.674075
  H      -4.645436     -4.121458      7.568675
  H      -2.637461     -3.114811      6.559369
  H      -2.301293     -3.991809      9.439373
  H      -3.146937     -2.605008      8.757768
  H      -1.168483     -1.345603      9.212832
  H      -0.306711     -2.828712      9.629614
  H       0.859047     -2.243246      7.596414
  H      -0.612304     -1.577886      6.859106
  H      -0.065270     -4.540794      7.425203
  H      -0.425483     -3.821903      5.838853
  H      -1.897981     -5.880758      8.800542
  H      -1.099725     -6.503066      7.377934
  N      -4.362344     -3.079479      5.106922
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.733107493748
  N      -3.015118     -3.627596      2.603111
  C      -2.842482     -4.531091      1.454785
  C      -2.341589     -5.902238      1.885286
  N      -3.219281     -6.458994      2.913223
  C      -4.474088     -7.030220      2.417335
  C      -5.572261     -6.753972      3.434935
  N      -5.719253     -5.307565      3.689007
  Mo     -3.967093     -4.428672      4.182214
  N      -2.836481     -5.453133      5.498254
  C      -1.868630     -6.405135      4.946382
  C      -2.532097     -7.289944      3.901187
  H      -1.472818     -7.077838      5.715657
  H      -0.996926     -5.881448      4.506739
  H      -3.280243     -7.912333      4.412108
  H      -1.794704     -7.965059      3.423075
  H      -6.508099     -7.194581      3.064963
  H      -5.340786     -7.287727      4.376140
  H      -4.730567     -6.532336      1.472366
  H      -4.376376     -8.116134      2.218228
  H      -2.122159     -4.135787      0.729201
  H      -3.789696     -4.636976      0.896153
  H      -1.338859     -5.795955      2.323946
  H      -2.258736     -6.576748      1.008851
  C      -1.764688     -0.751987     -3.297120
  C      -2.108908     -0.620927     -1.814756
  C      -2.832648     -1.873738     -1.293685
  N      -3.225788     -1.894494      0.110036
  C      -4.265444     -0.932828      0.459741
  C      -4.746961     -1.183944      1.883528
  C      -3.581821     -1.185374      2.866042
  C      -2.501434     -2.216309      2.475715
  C      -1.282233     -2.095959      3.435145
  C      -0.687327     -0.676949      3.641424
  C       0.817560     -0.901490      3.835399
  C       1.120719     -2.035946      2.851334
  C      -0.069487     -2.991259      3.036078
  C      -2.098519     -1.840204      1.032455
  C     -10.368331      0.376502      4.737397
  C     -10.100870     -1.106891      4.987324
  C      -8.720675     -1.526132      4.485695
  N      -8.475772     -2.960436      4.565259
  C      -8.467527     -3.450401      5.947372
  C      -7.875833     -4.867860      6.011240
  C      -8.013802     -5.561423      4.659748
  C      -7.140885     -4.839714      3.600328
  C      -7.680639     -5.135882      2.162478
  C      -9.123047     -4.630170      1.886501
  C      -9.124634     -4.225342      0.407487
  C      -7.741799     -3.590748      0.226197
  C      -6.813300     -4.518755      1.025337
  C      -7.226877     -3.320236      3.885426
  C      -0.672426    -10.080148      9.688137
  C      -1.402778     -8.755570      9.475868
  C      -2.108568     -8.705294      8.110521
  N      -2.876298     -7.506041      7.806538
  C      -4.132956     -7.394110      8.564804
  C      -4.532312     -5.929277      8.751205
  C      -4.295364     -5.139842      7.468236
  C      -2.808418     -5.172391      6.977088
  C      -2.116760     -3.809717      7.230997
  C      -2.224446     -3.203759      8.657461
  C      -0.925188     -2.378934      8.864367
  C      -0.206085     -2.394663      7.502608
  C      -0.616956     -3.742400      6.905754
  C      -2.097748     -6.275490      7.788603
  H      -1.239348      0.137515     -3.673020
  H      -2.673782     -0.884524     -3.904279
  H      -1.117644     -1.624638     -3.478031
  H      -2.742666      0.266559     -1.657386
  H      -1.187500     -0.456567     -1.232716
  H      -3.745877     -2.032300     -1.894133
  H      -2.183454     -2.751766     -1.468263
  H      -3.901846      0.118790      0.382727
  H      -5.091954     -1.047270     -0.260283
  H      -5.483592     -0.416349      2.168584
  H      -5.255477     -2.157290      1.929185
  H      -3.110540     -0.188818      2.867691
  H      -3.931862     -1.387883      3.886112
  H      -1.670374     -2.440202      4.405563
  H      -0.844434     -0.051320      2.748893
  H      -1.157195     -0.154210      4.485967
  H       1.414872      0.005213      3.659346
  H       1.020323     -1.238660      4.865693
  H       1.128339     -1.634765      1.823725
  H       2.092713     -2.520652      3.023100
  H       0.151491     -3.704952      3.843593
  H      -0.266509     -3.593395      2.139249
  H      -1.297315     -2.484040      0.640197
  H      -1.661035     -0.820981      1.084625
  H      -9.616479      1.005416      5.238484
  H     -10.333348      0.610406      3.662131
  H     -11.357137      0.674602      5.113783
  H     -10.191558     -1.318136      6.064366
  H     -10.861237     -1.723177      4.479586
  H      -7.940298     -0.951646      5.041354
  H      -8.625906     -1.235058      3.425170
  H      -9.503306     -3.452368      6.320455
  H      -7.882778     -2.767116      6.605450
  H      -6.808499     -4.814878      6.269355
  H      -8.368857     -5.444739      6.807435
  H      -7.723899     -6.619087      4.730128
  H      -9.065387     -5.537531      4.337535
  H      -7.697985     -6.228556      2.030698
  H      -9.880082     -5.392218      2.120719
  H      -9.344802     -3.756475      2.516451
  H      -9.212248     -5.116701     -0.237088
  H      -9.953440     -3.548915      0.150417
  H      -7.740950     -2.581325      0.671363
  H      -7.439258     -3.482992     -0.825772
  H      -5.932238     -3.999527      1.425165
  H      -6.428799     -5.317612      0.372685
  H      -6.351392     -3.000076      4.476176
  H      -7.187319     -2.764249      2.938329
  H      -1.373951    -10.928282      9.653916
  H      -0.159776    -10.110151     10.660110
  H       0.084667    -10.247559      8.905998
  H      -2.138013     -8.606408     10.283311
  H      -0.687556     -7.919902      9.545165
  H      -1.345949     -8.834058      7.319637
  H      -2.790591     -9.569792      8.025401
  H      -4.056437     -7.878388      9.558763
  H      -4.926045     -7.928570      8.009664
  H      -3.968826     -5.488070      9.587717
  H      -5.594949     -5.878182      9.033834
  H      -4.908394     -5.589704      6.674228
  H      -4.635537     -4.100735      7.570071
  H      -2.626621     -3.109591      6.550605
  H      -2.308667     -3.978911      9.432371
  H      -3.123549     -2.577880      8.742712
  H      -1.125287     -1.359590      9.223619
  H      -0.287217     -2.862341      9.620562
  H       0.882407     -2.263903      7.590945
  H      -0.585573     -1.581590      6.861835
  H      -0.061533     -4.551893      7.409489
  H      -0.419913     -3.821922      5.828318
  H      -1.901178     -5.871328      8.802089
  H      -1.103961     -6.500299      7.381774
  N      -4.362826     -3.079444      5.101459
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.733125253047
  N      -3.015867     -3.627408      2.604216
  C      -2.842957     -4.529960      1.455354
  C      -2.341240     -5.901134      1.885279
  N      -3.217965     -6.458733      2.913478
  C      -4.472575     -7.030614      2.417935
  C      -5.570426     -6.755190      3.435951
  N      -5.718475     -5.308738      3.689581
  Mo     -3.966492     -4.430133      4.183513
  N      -2.834568     -5.454068      5.498895
  C      -1.866222     -6.404762      4.945915
  C      -2.529980     -7.289573      3.901041
  H      -1.467667     -7.076854      5.714350
  H      -0.995310     -5.880176      4.505682
  H      -3.277798     -7.912166      4.412190
  H      -1.792678     -7.964471      3.422372
  H      -6.506030     -7.196880      3.066671
  H      -5.338573     -7.288906      4.377104
  H      -4.729814     -6.532518      1.473270
  H      -4.374063     -8.116355      2.218283
  H      -2.122483     -4.134568      0.729941
  H      -3.790212     -4.636078      0.896859
  H      -1.338232     -5.794388      2.323210
  H      -2.258067     -6.575453      1.008684
  C      -1.754093     -0.743917     -3.291122
  C      -2.101784     -0.615636     -1.809358
  C      -2.826855     -1.869246     -1.292075
  N      -3.223436     -1.891960      0.110596
  C      -4.264281     -0.931400      0.458810
  C      -4.749416     -1.184828      1.880906
  C      -3.586752     -1.186251      2.866699
  C      -2.503993     -2.215249      2.477975
  C      -1.286049     -2.093703      3.439139
  C      -0.693632     -0.673784      3.647414
  C       0.813008     -0.894442      3.833681
  C       1.114527     -2.027526      2.847661
  C      -0.071541     -2.986202      3.039271
  C      -2.098378     -1.838360      1.035634
  C     -10.372522      0.372445      4.731802
  C     -10.103149     -1.110227      4.983801
  C      -8.722737     -1.528618      4.482090
  N      -8.475741     -2.962411      4.564346
  C      -8.464345     -3.449386      5.947470
  C      -7.871997     -4.866542      6.012962
  C      -8.011844     -5.562398      4.663002
  C      -7.140403     -4.842060      3.601578
  C      -7.681748     -5.140607      2.164862
  C      -9.124360     -4.635377      1.890034
  C      -9.128388     -4.237686      0.409071
  C      -7.746758     -3.601677      0.223754
  C      -6.815689     -4.524502      1.026137
  C      -7.227440     -3.322162      3.883430
  C      -0.688844    -10.096532      9.672653
  C      -1.401904     -8.762146      9.464114
  C      -2.126584     -8.707830      8.108767
  N      -2.887052     -7.501660      7.813355
  C      -4.134124     -7.380130      8.585238
  C      -4.529505     -5.912196      8.758194
  C      -4.292428     -5.134139      7.468080
  C      -2.805754     -5.171869      6.977424
  C      -2.108926     -3.811618      7.229826
  C      -2.215715     -3.201499      8.653898
  C      -0.918969     -2.370821      8.855019
  C      -0.194637     -2.400822      7.495942
  C      -0.608088     -3.751475      6.907758
  C      -2.099802     -6.276788      7.790979
  H      -1.228465      0.146581     -3.664290
  H      -2.661522     -0.876336     -3.900755
  H      -1.105536     -1.615503     -3.471823
  H      -2.735631      0.271760     -1.651707
  H      -1.181599     -0.452228     -1.225095
  H      -3.738416     -2.026859     -1.895301
  H      -2.177406     -2.747117     -1.466669
  H      -3.901211      0.120629      0.383932
  H      -5.089258     -1.044836     -0.263167
  H      -5.487970     -0.418703      2.164833
  H      -5.256944     -2.158907      1.923300
  H      -3.116381     -0.189294      2.870814
  H      -3.939369     -1.390495      3.885528
  H      -1.674570     -2.440094      4.408624
  H      -0.857109     -0.045026      2.758269
  H      -1.160623     -0.155300      4.496241
  H       1.407093      0.013998      3.655846
  H       1.021511     -1.232330      4.862557
  H       1.115847     -1.626507      1.819934
  H       2.088890     -2.509249      3.014584
  H       0.154895     -3.695871      3.848773
  H      -0.269929     -3.592644      2.145680
  H      -1.296667     -2.482325      0.644657
  H      -1.660558     -0.819346      1.089189
  H      -9.621141      1.002980      5.231580
  H     -10.338452      0.605137      3.656235
  H     -11.361437      0.670040      5.108328
  H     -10.193044     -1.319661      6.061256
  H     -10.863121     -1.728225      4.477577
  H      -7.942780     -0.951885      5.036023
  H      -8.629031     -1.239558      3.420913
  H      -9.499200     -3.450749      6.323036
  H      -7.878414     -2.764386      6.602752
  H      -6.804239     -4.812696      6.269062
  H      -8.363445     -5.442324      6.810945
  H      -7.721480     -6.619869      4.734629
  H      -9.063754     -5.539304      4.341863
  H      -7.698953     -6.233426      2.034499
  H      -9.881698     -5.395093      2.130292
  H      -9.342513     -3.757490      2.515464
  H      -9.215472     -5.132239     -0.231202
  H      -9.958653     -3.563900      0.149806
  H      -7.747247     -2.590346      0.664909
  H      -7.445552     -3.497834     -0.828936
  H      -5.936503     -4.000837      1.424208
  H      -6.428434     -5.324300      0.376224
  H      -6.351385     -2.999053      4.471798
  H      -7.189955     -2.768420      2.934908
  H      -1.404066    -10.933663      9.657095
  H      -0.159133    -10.127959     10.635409
  H       0.051406    -10.281145      8.878341
  H      -2.123181     -8.596814     10.280905
  H      -0.673273     -7.936988      9.518326
  H      -1.376862     -8.846418      7.307292
  H      -2.818747     -9.565299      8.035473
  H      -4.046249     -7.851547      9.584795
  H      -4.933519     -7.921636      8.046483
  H      -3.962923     -5.464841      9.589245
  H      -5.591264     -5.855123      9.042726
  H      -4.906228     -5.589814      6.678009
  H      -4.631636     -4.093895      7.560703
  H      -2.614337     -3.110782      6.546686
  H      -2.292508     -3.975231      9.431108
  H      -3.117719     -2.580115      8.741000
  H      -1.122624     -1.347647      9.200962
  H      -0.283642     -2.844469      9.619300
  H       0.893981     -2.273311      7.587464
  H      -0.568418     -1.591827      6.846750
  H      -0.057164     -4.559512      7.418710
  H      -0.408187     -3.839754      5.831515
  H      -1.899133     -5.871701      8.803321
  H      -1.108050     -6.508570      7.383384
  N      -4.362629     -3.081112      5.102851
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.733192603294
  N      -3.016329     -3.631107      2.605103
  C      -2.841633     -4.531046      1.454752
  C      -2.341102     -5.903149      1.883388
  N      -3.220167     -6.462363      2.908433
  C      -4.474130     -7.031877      2.408950
  C      -5.573117     -6.759099      3.426010
  N      -5.720389     -5.313222      3.683818
  Mo     -3.968021     -4.437763      4.182103
  N      -2.835743     -5.462402      5.496262
  C      -1.870852     -6.416707      4.944116
  C      -2.535645     -7.296255      3.895588
  H      -1.477500     -7.092504      5.712044
  H      -0.995309     -5.896000      4.508262
  H      -3.286102     -7.918191      4.403694
  H      -1.799069     -7.972263      3.417075
  H      -6.508473     -7.199108      3.054096
  H      -5.344436     -7.296803      4.365706
  H      -4.730104     -6.530007      1.465898
  H      -4.375369     -8.116816      2.205108
  H      -2.119216     -4.135692      0.731233
  H      -3.788121     -4.636133      0.894754
  H      -1.338904     -5.797446      2.323540
  H      -2.255276     -6.576272      1.006040
  C      -1.722225     -0.726981     -3.273844
  C      -2.076753     -0.605121     -1.793217
  C      -2.808532     -1.858766     -1.285455
  N      -3.211602     -1.886557      0.115194
  C      -4.251571     -0.925298      0.462467
  C      -4.744029     -1.183787      1.881103
  C      -3.585604     -1.190278      2.872581
  C      -2.502546     -2.219099      2.484725
  C      -1.286508     -2.102263      3.449445
  C      -0.691951     -0.683633      3.662744
  C       0.817715     -0.902974      3.828828
  C       1.108204     -2.035046      2.838625
  C      -0.073152     -2.995059      3.047242
  C      -2.090480     -1.838991      1.045074
  C     -10.380139      0.360166      4.742309
  C     -10.108401     -1.122662      4.990586
  C      -8.726817     -1.537403      4.489032
  N      -8.477271     -2.970901      4.567947
  C      -8.462729     -3.460974      5.949916
  C      -7.870939     -4.878740      6.010528
  C      -8.012900     -5.570221      4.658807
  C      -7.142346     -4.846726      3.598866
  C      -7.685510     -5.140772      2.161769
  C      -9.128896     -4.635586      1.891152
  C      -9.134629     -4.230936      0.411844
  C      -7.753909     -3.592558      0.228514
  C      -6.821096     -4.518983      1.024875
  C      -7.229420     -3.327799      3.884782
  C      -0.694566    -10.117652      9.640720
  C      -1.377388     -8.766836      9.438717
  C      -2.158752     -8.714660      8.114911
  N      -2.908399     -7.497060      7.836933
  C      -4.125042     -7.351743      8.651153
  C      -4.521009     -5.878195      8.779361
  C      -4.294422     -5.141095      7.463139
  C      -2.807937     -5.178975      6.974913
  C      -2.107826     -3.820137      7.225047
  C      -2.216072     -3.197922      8.639635
  C      -0.964720     -2.286924      8.790748
  C      -0.211289     -2.385760      7.448434
  C      -0.604103     -3.766446      6.918827
  C      -2.104536     -6.283387      7.792385
  H      -1.193704      0.164560     -3.640435
  H      -2.626584     -0.856142     -3.888628
  H      -1.072833     -1.597874     -3.455003
  H      -2.707970      0.283893     -1.633937
  H      -1.158676     -0.447466     -1.204062
  H      -3.717379     -2.010421     -1.894254
  H      -2.161486     -2.738122     -1.461805
  H      -3.885865      0.126352      0.393415
  H      -5.074050     -1.032769     -0.263294
  H      -5.483885     -0.418718      2.164279
  H      -5.252506     -2.157790      1.915995
  H      -3.113249     -0.194350      2.882039
  H      -3.943060     -1.397676      3.889014
  H      -1.677461     -2.451911      4.416701
  H      -0.868024     -0.046314      2.782245
  H      -1.148467     -0.173369      4.522377
  H       1.408498      0.006354      3.644943
  H       1.039479     -1.242423      4.854300
  H       1.095734     -1.634757      1.810623
  H       2.085535     -2.515013      2.993287
  H       0.162347     -3.696711      3.861052
  H      -0.278170     -3.610131      2.161144
  H      -1.289555     -2.484575      0.655244
  H      -1.649409     -0.821623      1.103116
  H      -9.630315      0.990654      5.244506
  H     -10.345569      0.596305      3.667501
  H     -11.369844      0.655240      5.118776
  H     -10.198986     -1.334681      6.067454
  H     -10.866955     -1.740633      4.482255
  H      -7.948408     -0.960476      5.044953
  H      -8.632688     -1.245626      3.428635
  H      -9.496407     -3.462296      6.328560
  H      -7.874797     -2.777620      6.605229
  H      -6.802854     -4.826584      6.265443
  H      -8.361870     -5.456937      6.807137
  H      -7.722638     -6.627955      4.726835
  H      -9.064996     -5.546115      4.338483
  H      -7.701402     -6.233036      2.027116
  H      -9.885702     -5.396232      2.129381
  H      -9.344312     -3.759717      2.520404
  H      -9.221339     -5.122777     -0.232345
  H      -9.966217     -3.557371      0.156343
  H      -7.755069     -2.583646      0.675623
  H      -7.454140     -3.482495     -0.823858
  H      -5.940870     -3.997229      1.423048
  H      -6.436125     -5.315874      0.369909
  H      -6.353019     -3.005197      4.472930
  H      -7.192841     -2.771530      2.937671
  H      -1.434040    -10.932557      9.679860
  H      -0.117524    -10.145071     10.576035
  H      -0.001302    -10.341310      8.814675
  H      -2.057256     -8.564599     10.282175
  H      -0.623996     -7.962401      9.445153
  H      -1.447533     -8.879427      7.283853
  H      -2.871015     -9.558001      8.083139
  H      -3.996305     -7.780394      9.666265
  H      -4.939577     -7.920219      8.166378
  H      -3.947186     -5.403206      9.589512
  H      -5.579893     -5.811852      9.071914
  H      -4.903883     -5.628944      6.688935
  H      -4.644095     -4.101869      7.519597
  H      -2.603174     -3.119692      6.533426
  H      -2.209384     -3.967334      9.425450
  H      -3.154444     -2.638298      8.754452
  H      -1.225937     -1.250577      9.046370
  H      -0.325627     -2.664372      9.602809
  H       0.874309     -2.246240      7.556443
  H      -0.573460     -1.614999      6.748522
  H      -0.057751     -4.546852      7.475818
  H      -0.386809     -3.904575      5.851035
  H      -1.888826     -5.872412      8.799084
  H      -1.119800     -6.529955      7.377076
  N      -4.365043     -3.090030      5.102908
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.733158421365
  N      -3.016394     -3.636180      2.602817
  C      -2.840089     -4.534217      1.451690
  C      -2.342663     -5.907916      1.879831
  N      -3.224550     -6.466742      2.902185
  C      -4.478151     -7.033184      2.398611
  C      -5.578820     -6.761910      3.413870
  N      -5.724001     -5.316807      3.677491
  Mo     -3.970247     -4.445005      4.177897
  N      -2.838292     -5.470698      5.491641
  C      -1.876951     -6.428837      4.940433
  C      -2.543884     -7.303656      3.889513
  H      -1.487333     -7.106919      5.708304
  H      -0.997288     -5.912353      4.507641
  H      -3.297292     -7.924003      4.395139
  H      -1.808789     -7.981646      3.411092
  H      -6.514018     -7.198825      3.037758
  H      -5.354997     -7.304961      4.351697
  H      -4.732267     -6.527763      1.456871
  H      -4.379675     -8.117411      2.191062
  H      -2.114505     -4.140772      0.730259
  H      -3.785653     -4.637098      0.889676
  H      -1.341049     -5.803367      2.321709
  H      -2.255017     -6.580377      1.002120
  C      -1.691425     -0.716361     -3.260888
  C      -2.049411     -0.600611     -1.780719
  C      -2.791172     -1.851799     -1.281450
  N      -3.198559     -1.883001      0.117988
  C      -4.234421     -0.918007      0.465737
  C      -4.732208     -1.178987      1.882312
  C      -3.575918     -1.193582      2.877294
  C      -2.496481     -2.225349      2.488091
  C      -1.280607     -2.116441      3.454253
  C      -0.677466     -0.700967      3.667403
  C       0.833692     -0.925452      3.815347
  C       1.108928     -2.061421      2.825515
  C      -0.072595     -3.016156      3.052437
  C      -2.079822     -1.843143      1.050554
  C     -10.382841      0.350231      4.771420
  C     -10.112643     -1.134765      5.007739
  C      -8.729697     -1.546083      4.507121
  N      -8.480348     -2.980125      4.576499
  C      -8.465922     -3.479234      5.955232
  C      -7.875135     -4.897896      6.006493
  C      -8.017274     -5.580035      4.650181
  C      -7.145887     -4.849534      3.595765
  C      -7.689457     -5.134419      2.156707
  C      -9.133387     -4.628169      1.890668
  C      -9.138909     -4.207213      0.415640
  C      -7.757621     -3.568503      0.237887
  C      -6.825460     -4.504345      1.024201
  C      -7.231924     -3.332870      3.892061
  C      -0.677021    -10.124780      9.612339
  C      -1.349046     -8.767392      9.420400
  C      -2.174388     -8.718891      8.123170
  N      -2.919760     -7.495112      7.857497
  C      -4.108595     -7.331824      8.708266
  C      -4.514138     -5.856763      8.795402
  C      -4.300565     -5.158031      7.455689
  C      -2.814062     -5.187733      6.970683
  C      -2.119110     -3.826187      7.220512
  C      -2.241818     -3.189472      8.622666
  C      -1.050602     -2.191814      8.723132
  C      -0.250268     -2.359138      7.412432
  C      -0.610810     -3.770119      6.942162
  C      -2.106878     -6.287751      7.791741
  H      -1.158555      0.175005     -3.621618
  H      -2.594272     -0.839742     -3.879025
  H      -1.043852     -1.588183     -3.444232
  H      -2.674570      0.292084     -1.617743
  H      -1.131716     -0.452291     -1.188569
  H      -3.698255     -1.994856     -1.894774
  H      -2.149494     -2.734730     -1.460003
  H      -3.863229      0.132215      0.401290
  H      -5.056027     -1.016800     -0.262197
  H      -5.470400     -0.412549      2.165446
  H      -5.243336     -2.151890      1.911525
  H      -3.098043     -0.200404      2.891580
  H      -3.937796     -1.402453      3.891745
  H      -1.674037     -2.464546      4.421020
  H      -0.862597     -0.057763      2.793192
  H      -1.121709     -0.193578      4.535375
  H       1.425439     -0.018584      3.622844
  H       1.066371     -1.263822      4.838568
  H       1.086443     -1.665580      1.795922
  H       2.086495     -2.543924      2.971141
  H       0.167555     -3.709378      3.872122
  H      -0.286030     -3.640556      2.174901
  H      -1.281132     -2.491798      0.661271
  H      -1.633575     -0.828231      1.112453
  H      -9.634248      0.975840      5.281549
  H     -10.344681      0.596214      3.698925
  H     -11.373525      0.642906      5.147209
  H     -10.206786     -1.355563      6.082552
  H     -10.870198     -1.747926      4.492181
  H      -7.952905     -0.973111      5.069315
  H      -8.632527     -1.246690      3.449118
  H      -9.499330     -3.481847      6.334477
  H      -7.877381     -2.800519      6.614942
  H      -6.807130     -4.848823      6.262020
  H      -8.366939     -5.480961      6.799098
  H      -7.727408     -6.638330      4.711178
  H      -9.069002     -5.553938      4.329137
  H      -7.703712     -6.225743      2.014555
  H      -9.889557     -5.391925      2.120047
  H      -9.348173     -3.759091      2.529540
  H      -9.226029     -5.092650     -0.237499
  H      -9.970567     -3.531261      0.167076
  H      -7.757495     -2.564254      0.695725
  H      -7.459223     -3.448272     -0.813642
  H      -5.942977     -3.988594      1.425075
  H      -6.444919     -5.296071      0.360354
  H      -6.356335     -3.013949      4.483366
  H      -7.193066     -2.769993      2.948887
  H      -1.424674    -10.929498      9.687525
  H      -0.065647    -10.149903     10.525698
  H      -0.017595    -10.365377      8.763626
  H      -1.997857     -8.545882     10.283240
  H      -0.586144     -7.972486      9.392366
  H      -1.494565     -8.900729      7.269660
  H      -2.897627     -9.553255      8.124661
  H      -3.939991     -7.722218      9.733533
  H      -4.932344     -7.926442      8.273713
  H      -3.937498     -5.352838      9.585512
  H      -5.571219     -5.788258      9.093449
  H      -4.902023     -5.680760      6.697940
  H      -4.665794     -4.123117      7.476894
  H      -2.603325     -3.130561      6.515541
  H      -2.150796     -3.945005      9.417273
  H      -3.215183     -2.699189      8.759782
  H      -1.381529     -1.154974      8.873180
  H      -0.419792     -2.453993      9.584835
  H       0.829432     -2.200478      7.548743
  H      -0.594120     -1.633260      6.657831
  H      -0.070848     -4.516870      7.549683
  H      -0.365891     -3.957497      5.887700
  H      -1.878799     -5.870373      8.792879
  H      -1.127548     -6.542609      7.368924
  N      -4.367991     -3.098605      5.100077
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.733192050924
  N      -3.015605     -3.633454      2.595708
  C      -2.836281     -4.534419      1.447925
  C      -2.341271     -5.907939      1.880834
  N      -3.222876     -6.461883      2.905309
  C      -4.476289     -7.029247      2.402208
  C      -5.579297     -6.756294      3.414623
  N      -5.724051     -5.311871      3.681714
  Mo     -3.968826     -4.437874      4.174461
  N      -2.836710     -5.461886      5.491306
  C      -1.872422     -6.417348      4.940627
  C      -2.540958     -7.296317      3.894681
  H      -1.475285     -7.089382      5.709977
  H      -0.996114     -5.899024      4.503073
  H      -3.293778     -7.914919      4.403127
  H      -1.806982     -7.975791      3.416283
  H      -6.513577     -7.191439      3.033709
  H      -5.359963     -7.302426      4.351719
  H      -4.729480     -6.525728      1.459137
  H      -4.377302     -8.113791      2.196826
  H      -2.106458     -4.145914      0.727876
  H      -3.780156     -4.636549      0.882930
  H      -1.339183     -5.800880      2.321124
  H      -2.254163     -6.583033      1.005190
  C      -1.718467     -0.751324     -3.286572
  C      -2.065261     -0.626720     -1.804630
  C      -2.807907     -1.872004     -1.292589
  N      -3.206152     -1.892149      0.110076
  C      -4.237309     -0.922317      0.458231
  C      -4.725908     -1.170662      1.881005
  C      -3.562565     -1.186035      2.868602
  C      -2.490310     -2.223388      2.475797
  C      -1.269451     -2.116473      3.434751
  C      -0.656128     -0.703246      3.634310
  C       0.851473     -0.939678      3.795261
  C       1.124144     -2.085541      2.816112
  C      -0.068370     -3.027739      3.038823
  C      -2.081913     -1.846945      1.034835
  C     -10.377355      0.354127      4.800469
  C     -10.116277     -1.135188      5.018491
  C      -8.730166     -1.546001      4.526486
  N      -8.486065     -2.981730      4.583132
  C      -8.483793     -3.493818      5.957222
  C      -7.893892     -4.913058      6.001173
  C      -8.024546     -5.584065      4.637953
  C      -7.146095     -4.843971      3.596018
  C      -7.682152     -5.120060      2.151845
  C      -9.125870     -4.613689      1.882548
  C      -9.123620     -4.169627      0.414113
  C      -7.739163     -3.534487      0.248323
  C      -6.813950     -4.484292      1.026206
  C      -7.231924     -3.330727      3.906625
  C      -0.644490    -10.094979      9.632511
  C      -1.350703     -8.754978      9.442101
  C      -2.138060     -8.711171      8.121335
  N      -2.898994     -7.499669      7.841477
  C      -4.108710     -7.356687      8.667682
  C      -4.525603     -5.886994      8.777860
  C      -4.306149     -5.162905      7.452321
  C      -2.818862     -5.183045      6.970592
  C      -2.138263     -3.815184      7.227861
  C      -2.280841     -3.189211      8.634835
  C      -1.068388     -2.226708      8.787093
  C      -0.266077     -2.351003      7.474240
  C      -0.629550     -3.743071      6.952612
  C      -2.103020     -6.279524      7.789072
  H      -1.186422      0.136944     -3.656094
  H      -2.625927     -0.876329     -3.897684
  H      -1.074059     -1.625522     -3.469938
  H      -2.685735      0.269242     -1.641142
  H      -1.142522     -0.478572     -1.220329
  H      -3.718372     -2.016851     -1.900157
  H      -2.170144     -2.758402     -1.468358
  H      -3.864190      0.126713      0.383111
  H      -5.064724     -1.022404     -0.262776
  H      -5.457547     -0.398149      2.163527
  H      -5.239697     -2.141702      1.920900
  H      -3.078445     -0.195850      2.877053
  H      -3.921381     -1.387928      3.885452
  H      -1.660362     -2.453852      4.406471
  H      -0.830493     -0.069376      2.751139
  H      -1.101669     -0.181380      4.493020
  H       1.452699     -0.039425      3.600972
  H       1.073845     -1.272517      4.822535
  H       1.115332     -1.697502      1.783397
  H       2.095809     -2.576113      2.974053
  H       0.160010     -3.723208      3.860111
  H      -0.282404     -3.650752      2.160253
  H      -1.284204     -2.496540      0.645213
  H      -1.635870     -0.831513      1.090826
  H      -9.631316      0.968751      5.327499
  H     -10.326399      0.615608      3.732124
  H     -11.370645      0.646417      5.169609
  H     -10.222180     -1.370458      6.089221
  H     -10.871751     -1.737705      4.487541
  H      -7.956961     -0.981855      5.102226
  H      -8.621971     -1.235592      3.472740
  H      -9.520443     -3.499287      6.327441
  H      -7.900789     -2.821553      6.628521
  H      -6.828183     -4.866743      6.266042
  H      -8.392396     -5.501832      6.785407
  H      -7.734117     -6.642631      4.692404
  H      -9.073609     -5.557397      4.308817
  H      -7.693261     -6.210756      2.003988
  H      -9.880909     -5.383979      2.092837
  H      -9.348979     -3.756863      2.534944
  H      -9.210122     -5.045976     -0.251601
  H      -9.952601     -3.488406      0.171658
  H      -7.736129     -2.535983      0.718384
  H      -7.438274     -3.403777     -0.801238
  H      -5.928198     -3.979149      1.433133
  H      -6.439217     -5.271134      0.353341
  H      -6.362042     -3.018500      4.509731
  H      -7.180681     -2.757987      2.969909
  H      -1.368244    -10.924001      9.663652
  H      -0.064835    -10.121235     10.566323
  H       0.051917    -10.294959      8.802968
  H      -2.033091     -8.564575     10.286449
  H      -0.611502     -7.937599      9.449931
  H      -1.430826     -8.870291      7.285660
  H      -2.843770     -9.559840      8.094410
  H      -3.959778     -7.773205      9.685055
  H      -4.920790     -7.944444      8.202220
  H      -3.960424     -5.392502      9.582236
  H      -5.586492     -5.832465      9.065270
  H      -4.904901     -5.673446      6.684248
  H      -4.671571     -4.128733      7.491123
  H      -2.629689     -3.124058      6.523672
  H      -2.246718     -3.954229      9.424604
  H      -3.241755     -2.667198      8.741070
  H      -1.377413     -1.190989      8.983948
  H      -0.446607     -2.543077      9.638093
  H       0.813760     -2.199919      7.617412
  H      -0.608034     -1.597002      6.746744
  H      -0.087383     -4.511428      7.530897
  H      -0.385056     -3.890843      5.891925
  H      -1.884701     -5.865696      8.793697
  H      -1.117758     -6.517970      7.369457
  N      -4.365723     -3.090149      5.094695
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.733240154756
  N      -3.020475     -3.635678      2.600036
  C      -2.849871     -4.536998      1.450133
  C      -2.352723     -5.910470      1.878647
  N      -3.230906     -6.465227      2.907361
  C      -4.487066     -7.033352      2.411102
  C      -5.583633     -6.758290      3.430285
  N      -5.727042     -5.312141      3.687642
  Mo     -3.971840     -4.438670      4.179106
  N      -2.837530     -5.462013      5.493244
  C      -1.877131     -6.420278      4.939945
  C      -2.546080     -7.299858      3.893768
  H      -1.484429     -7.096573      5.707558
  H      -1.001247     -5.902544      4.501248
  H      -3.296684     -7.919618      4.404326
  H      -1.812173     -7.977837      3.414085
  H      -6.520284     -7.196433      3.059447
  H      -5.353537     -7.295509      4.369928
  H      -4.744148     -6.531786      1.468170
  H      -4.390716     -8.118647      2.208199
  H      -2.128090     -4.143467      0.725126
  H      -3.797439     -4.639631      0.891377
  H      -1.348887     -5.807545      2.315659
  H      -2.272898     -6.584811      1.001777
  C      -1.702951     -0.746097     -3.281651
  C      -2.060642     -0.620590     -1.802052
  C      -2.797244     -1.871366     -1.294214
  N      -3.204943     -1.895711      0.105367
  C      -4.244264     -0.931428      0.447930
  C      -4.742218     -1.187140      1.865373
  C      -3.587501     -1.194749      2.860759
  C      -2.503844     -2.224978      2.477803
  C      -1.292181     -2.107096      3.447857
  C      -0.697365     -0.688374      3.660711
  C       0.810042     -0.909952      3.842113
  C       1.108045     -2.044419      2.856686
  C      -0.077477     -3.001827      3.055084
  C      -2.086641     -1.848344      1.039004
  C     -10.363373      0.380016      4.751030
  C     -10.099003     -1.104684      4.996156
  C      -8.718986     -1.525004      4.494883
  N      -8.476129     -2.959765      4.572392
  C      -8.465336     -3.451191      5.953921
  C      -7.877521     -4.870538      6.014534
  C      -8.020728     -5.561514      4.662295
  C      -7.147601     -4.840481      3.602677
  C      -7.690832     -5.132093      2.165214
  C      -9.131953     -4.620440      1.893382
  C      -9.134611     -4.213707      0.414764
  C      -7.750536     -3.582047      0.233168
  C      -6.823404     -4.514920      1.028400
  C      -7.228852     -3.321476      3.890541
  C      -0.635548    -10.111071      9.609644
  C      -1.346676     -8.771896      9.427661
  C      -2.127574     -8.716223      8.103828
  N      -2.888898     -7.504255      7.834032
  C      -4.100952     -7.370435      8.656672
  C      -4.516583     -5.901514      8.779368
  C      -4.299776     -5.166769      7.460662
  C      -2.812551     -5.184645      6.973727
  C      -2.127744     -3.819591      7.231692
  C      -2.252885     -3.203969      8.646926
  C      -1.028319     -2.257864      8.798557
  C      -0.247418     -2.365380      7.471723
  C      -0.622004     -3.751301      6.940786
  C      -2.096207     -6.283163      7.787776
  H      -1.170007      0.142779     -3.648252
  H      -2.606621     -0.871976     -3.898228
  H      -1.057626     -1.620497     -3.460397
  H      -2.690093      0.270207     -1.645879
  H      -1.143737     -0.464953     -1.210604
  H      -3.704676     -2.021867     -1.905305
  H      -2.151524     -2.752538     -1.466229
  H      -3.875674      0.119174      0.379535
  H      -5.063797     -1.038087     -0.281211
  H      -5.480598     -0.419381      2.145042
  H      -5.253005     -2.159926      1.900303
  H      -3.114832     -0.198936      2.872640
  H      -3.948915     -1.401856      3.875977
  H      -1.688333     -2.454053      4.413805
  H      -0.863424     -0.054939      2.775488
  H      -1.161537     -0.173466      4.513353
  H       1.403889     -0.001850      3.661842
  H       1.021958     -1.247640      4.870358
  H       1.106206     -1.645734      1.828034
  H       2.082860     -2.526028      3.021505
  H       0.148866     -3.704108      3.871051
  H      -0.276064     -3.615802      2.166729
  H      -1.284510     -2.495320      0.653597
  H      -1.644941     -0.831263      1.096784
  H      -9.611200      1.005736      5.255665
  H     -10.326181      0.618158      3.676745
  H     -11.352223      0.678749      5.126831
  H     -10.191467     -1.319059      6.072452
  H     -10.860026     -1.717899      4.485724
  H      -7.938334     -0.952314      5.051978
  H      -8.623165     -1.232530      3.434856
  H      -9.499870     -3.450250      6.330395
  H      -7.876704     -2.770085      6.610910
  H      -6.809347     -4.821437      6.269895
  H      -8.370436     -5.447113      6.811041
  H      -7.733869     -6.620196      4.730315
  H      -9.072680     -5.534176      4.341823
  H      -7.711316     -6.224325      2.031119
  H      -9.891725     -5.379221      2.128705
  H      -9.346507     -3.745882      2.524616
  H      -9.224511     -5.104428     -0.230476
  H      -9.962663     -3.535765      0.159403
  H      -7.746862     -2.574021      0.681830
  H      -7.449068     -3.471595     -0.818811
  H      -5.939778     -3.999331      1.427409
  H      -6.443593     -5.313337      0.372382
  H      -6.352261     -3.004323      4.481268
  H      -7.187099     -2.763598      2.944501
  H      -1.356948    -10.942756      9.628508
  H      -0.063891    -10.143424     10.548076
  H       0.067575    -10.303552      8.784040
  H      -2.031229     -8.597767     10.273594
  H      -0.610232     -7.952122      9.447767
  H      -1.413881     -8.866048      7.271996
  H      -2.831205     -9.566495      8.064047
  H      -3.959532     -7.792426      9.672814
  H      -4.909894     -7.952767      8.179252
  H      -3.949962     -5.415039      9.587834
  H      -5.576523     -5.848672      9.071059
  H      -4.900473     -5.668001      6.687717
  H      -4.664281     -4.132385      7.513249
  H      -2.623761     -3.121478      6.538318
  H      -2.224182     -3.976237      9.429597
  H      -3.206345     -2.670987      8.764152
  H      -1.323834     -1.223037      9.021280
  H      -0.394185     -2.592811      9.633201
  H       0.835076     -2.220384      7.600975
  H      -0.597879     -1.600088      6.760154
  H      -0.074989     -4.525554      7.505983
  H      -0.390266     -3.887909      5.875713
  H      -1.883135     -5.871107      8.794714
  H      -1.109835     -6.519111      7.370259
  N      -4.365907     -3.089143      5.098401
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.733273431749
  N      -3.018916     -3.637064      2.598460
  C      -2.845660     -4.538082      1.449107
  C      -2.349174     -5.911610      1.878985
  N      -3.228914     -6.466203      2.905843
  C      -4.484358     -7.033207      2.406931
  C      -5.583147     -6.758525      3.423658
  N      -5.726657     -5.312972      3.684305
  Mo     -3.971706     -4.439967      4.177030
  N      -2.838402     -5.463503      5.491866
  C      -1.877405     -6.421546      4.939816
  C      -2.545966     -7.300998      3.893583
  H      -1.483494     -7.096481      5.708206
  H      -1.001040     -5.904112      4.501541
  H      -3.297798     -7.920091      4.403111
  H      -1.811997     -7.979754      3.414900
  H      -6.519131     -7.195288      3.049308
  H      -5.356996     -7.298656      4.362597
  H      -4.739479     -6.530667      1.463963
  H      -4.387887     -8.118312      2.203011
  H      -2.121516     -4.145799      0.725650
  H      -3.792085     -4.640702      0.888406
  H      -1.346112     -5.807542      2.317613
  H      -2.266595     -6.586031      1.002411
  C      -1.695289     -0.743587     -3.278239
  C      -2.051353     -0.620112     -1.798174
  C      -2.793562     -1.868380     -1.292385
  N      -3.200367     -1.893026      0.107495
  C      -4.235766     -0.925590      0.451829
  C      -4.733482     -1.180736      1.869584
  C      -3.577519     -1.193417      2.864042
  C      -2.498252     -2.226950      2.478613
  C      -1.284533     -2.114825      3.446711
  C      -0.682165     -0.698701      3.657025
  C       0.826038     -0.925679      3.825450
  C       1.111705     -2.063621      2.840484
  C      -0.075189     -3.015907      3.052197
  C      -2.081295     -1.850111      1.039982
  C     -10.370032      0.368589      4.772517
  C     -10.105482     -1.117494      5.008493
  C      -8.723916     -1.533792      4.508241
  N      -8.479603     -2.968731      4.578571
  C      -8.468760     -3.466910      5.957743
  C      -7.880056     -4.886254      6.011661
  C      -8.021212     -5.570077      4.655768
  C      -7.147732     -4.842475      3.600942
  C      -7.689883     -5.128206      2.161740
  C      -9.131884     -4.617736      1.892350
  C      -9.134264     -4.199260      0.416866
  C      -7.750370     -3.565917      0.239639
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  C      -0.634486    -10.111206      9.599523
  C      -1.339858     -8.768698      9.421245
  C      -2.138061     -8.715054      8.107563
  N      -2.897205     -7.500417      7.841613
  C      -4.099924     -7.359109      8.676745
  C      -4.519231     -5.889619      8.782929
  C      -4.304477     -5.169390      7.455496
  C      -2.816769     -5.184989      6.971776
  C      -2.134287     -3.818248      7.228406
  C      -2.269165     -3.193979      8.637322
  C      -1.064727     -2.219769      8.775315
  C      -0.262258     -2.353723      7.462806
  C      -0.626057     -3.749844      6.951445
  C      -2.100248     -6.282003      7.787998
  H      -1.159945      0.144424     -3.643470
  H      -2.599603     -0.865880     -3.894570
  H      -1.052196     -1.619213     -3.459110
  H      -2.676139      0.273489     -1.639042
  H      -1.133141     -0.470096     -1.207299
  H      -3.701571     -2.013681     -1.903788
  H      -2.152221     -2.752400     -1.466428
  H      -3.863562      0.123905      0.383979
  H      -5.056714     -1.027379     -0.276393
  H      -5.469210     -0.410947      2.150248
  H      -5.246672     -2.152348      1.903479
  H      -3.100132     -0.199872      2.876133
  H      -3.939228     -1.399199      3.879285
  H      -1.680487     -2.459372      4.413628
  H      -0.854142     -0.062468      2.774989
  H      -1.136925     -0.183797      4.514883
  H       1.421759     -0.020143      3.638711
  H       1.045339     -1.262359      4.852383
  H       1.102988     -1.668290      1.810550
  H       2.086214     -2.548161      2.998736
  H       0.154301     -3.713439      3.871367
  H      -0.281373     -3.635295      2.169340
  H      -1.281681     -2.499564      0.653600
  H      -1.635753     -0.834702      1.098478
  H      -9.619604      0.991274      5.283497
  H     -10.329914      0.614371      3.700039
  H     -11.360058      0.664513      5.147454
  H     -10.200722     -1.338727      6.083164
  H     -10.865012     -1.727806      4.492408
  H      -7.945204     -0.963334      5.070295
  H      -8.625770     -1.235394      3.450070
  H      -9.503205     -3.468151      6.334316
  H      -7.880650     -2.788549      6.618127
  H      -6.812237     -4.838267      6.268600
  H      -8.373687     -5.467254      6.804554
  H      -7.733317     -6.628792      4.718546
  H      -9.072731     -5.542566      4.334022
  H      -7.707778     -6.219882      2.022570
  H      -9.890324     -5.379725      2.121034
  H      -9.347827     -3.748385      2.530319
  H      -9.223398     -5.085381     -0.234944
  H      -9.962933     -3.520355      0.166297
  H      -7.746927     -2.561070      0.695615
  H      -7.449609     -3.448277     -0.811645
  H      -5.938818     -3.991504      1.429751
  H      -6.444397     -5.298424      0.366542
  H      -6.355860     -3.009458      4.490390
  H      -7.187461     -2.762357      2.953690
  H      -1.360333    -10.938471      9.633255
  H      -0.048492    -10.142592     10.529127
  H       0.054830    -10.311264      8.764129
  H      -2.012497     -8.584938     10.274661
  H      -0.598429     -7.953195      9.427263
  H      -1.436792     -8.872258      7.266602
  H      -2.846586     -9.561705      8.081325
  H      -3.944270     -7.766713      9.696840
  H      -4.912147     -7.951635      8.217877
  H      -3.953234     -5.392055      9.584903
  H      -5.579143     -5.835751      9.074292
  H      -4.901475     -5.683260      6.688015
  H      -4.674221     -4.136397      7.494078
  H      -2.624859     -3.123857      6.527163
  H      -2.217904     -3.959804      9.425300
  H      -3.234047     -2.682196      8.755409
  H      -1.383883     -1.184157      8.957522
  H      -0.438281     -2.513804      9.630722
  H       0.817778     -2.204003      7.606094
  H      -0.601986     -1.603602      6.730302
  H      -0.083784     -4.513370      7.535537
  H      -0.381369     -3.903644      5.891530
  H      -1.882428     -5.867671      8.792907
  H      -1.115838     -6.521728      7.367944
  N      -4.366642     -3.090998      5.096760
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.733280906099
  N      -3.019604     -3.638018      2.597466
  C      -2.846616     -4.538774      1.447944
  C      -2.351020     -5.912770      1.877660
  N      -3.230758     -6.466791      2.904798
  C      -4.486444     -7.033525      2.406030
  C      -5.585256     -6.758697      3.422725
  N      -5.728124     -5.313255      3.684061
  Mo     -3.972788     -4.440669      4.175837
  N      -2.839228     -5.464044      5.490644
  C      -1.878558     -6.422119      4.938186
  C      -2.547742     -7.301734      3.892492
  H      -1.483687     -7.096644      5.706453
  H      -1.002509     -5.904700      4.499206
  H      -3.299619     -7.920473      4.402348
  H      -1.814213     -7.980777      3.413551
  H      -6.521298     -7.194857      3.047785
  H      -5.359638     -7.299400      4.361451
  H      -4.741524     -6.530892      1.463091
  H      -4.390255     -8.118650      2.202083
  H      -2.121928     -4.146972      0.724764
  H      -3.792962     -4.640650      0.886975
  H      -1.347759     -5.809210      2.315928
  H      -2.269140     -6.587171      1.001019
  C      -1.690789     -0.745149     -3.277578
  C      -2.047256     -0.621469     -1.797639
  C      -2.790820     -1.869076     -1.292198
  N      -3.198092     -1.893360      0.107564
  C      -4.232655     -0.924958      0.451661
  C      -4.731206     -1.179742      1.869244
  C      -3.575584     -1.193865      2.864090
  C      -2.497256     -2.228306      2.478663
  C      -1.283990     -2.118103      3.447583
  C      -0.679741     -0.702850      3.658623
  C       0.828122     -0.931808      3.827288
  C       1.112550     -2.070114      2.842394
  C      -0.075623     -3.020815      3.053879
  C      -2.079342     -1.851381      1.040404
  C     -10.369270      0.369199      4.778016
  C     -10.106082     -1.117569      5.011123
  C      -8.724435     -1.533932      4.511143
  N      -8.480922     -2.969114      4.579749
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  C      -8.023067     -5.570807      4.654427
  C      -7.149072     -4.842160      3.600734
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  C      -7.751125     -3.561932      0.240892
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  C      -7.231738     -3.325438      3.898213
  C      -0.624689    -10.109131      9.592024
  C      -1.333324     -8.767755      9.418138
  C      -2.136115     -8.714301      8.107241
  N      -2.896199     -7.499794      7.843243
  C      -4.095620     -7.357656      8.682844
  C      -4.517934     -5.888532      8.784305
  C      -4.305379     -5.172396      7.454212
  C      -2.817747     -5.185508      6.970534
  C      -2.136956     -3.817841      7.226834
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  C      -1.080267     -2.207154      8.768682
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  C      -2.099556     -6.281252      7.787057
  H      -1.154711      0.142496     -3.642616
  H      -2.594987     -0.866787     -3.894215
  H      -1.048306     -1.621255     -3.458286
  H      -2.671294      0.272682     -1.638629
  H      -1.129138     -0.472401     -1.206390
  H      -3.698739     -2.013503     -1.903923
  H      -2.150237     -2.753692     -1.465976
  H      -3.859300      0.124163      0.384227
  H      -5.053369     -1.025637     -0.276955
  H      -5.466073     -0.409061      2.149648
  H      -5.245282     -2.150875      1.902965
  H      -3.097094     -0.200866      2.876760
  H      -3.937926     -1.399501      3.879141
  H      -1.681016     -2.462349      4.414153
  H      -0.850790     -0.066013      2.776848
  H      -1.134018     -0.187746      4.516651
  H       1.425031     -0.027014      3.640732
  H       1.046903     -1.268832      4.854218
  H       1.104580     -1.674849      1.812429
  H       2.086404     -2.555890      3.000888
  H       0.152509     -3.718300      3.873489
  H      -0.282105     -3.640188      2.171080
  H      -1.279926     -2.501272      0.654351
  H      -1.633097     -0.836281      1.099296
  H      -9.618825      0.990203      5.291012
  H     -10.327944      0.617248      3.706103
  H     -11.359413      0.665116      5.152641
  H     -10.202326     -1.340931      6.085269
  H     -10.865709     -1.726249      4.493264
  H      -7.945780     -0.964689      5.074490
  H      -8.625473     -1.234205      3.453433
  H      -9.505625     -3.470560      6.334306
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  H      -6.814684     -4.840933      6.268512
  H      -8.376469     -5.470070      6.803229
  H      -7.735290     -6.629615      4.716215
  H      -9.074446     -5.542932      4.332262
  H      -7.708486     -6.218247      2.021133
  H      -9.891200     -5.379159      2.118688
  H      -9.349822     -3.748469      2.531670
  H      -9.224313     -5.080262     -0.236017
  H      -9.963729     -3.515775      0.167654
  H      -7.747292     -2.557735      0.698269
  H      -7.450534     -3.443044     -0.810312
  H      -5.939360     -3.990122      1.429901
  H      -6.446294     -5.295345      0.365171
  H      -6.357249     -3.010497      4.493153
  H      -7.187139     -2.761143      2.956087
  H      -1.348649    -10.938025      9.626140
  H      -0.035912    -10.141139     10.519839
  H       0.062559    -10.305925      8.754154
  H      -2.003349     -8.586300     10.274109
  H      -0.593404     -7.950871      9.422588
  H      -1.437803     -8.871537      7.263824
  H      -2.844670     -9.560990      8.083707
  H      -3.934518     -7.760900      9.703834
  H      -4.908127     -7.954053      8.229627
  H      -3.952603     -5.386840      9.584144
  H      -5.577811     -5.835776      9.075971
  H      -4.900855     -5.690840      6.688644
  H      -4.677855     -4.140283      7.489204
  H      -2.625196     -3.124929      6.522540
  H      -2.220038     -3.955087      9.423116
  H      -3.245534     -2.686131      8.750491
  H      -1.408978     -1.171780      8.934602
  H      -0.458134     -2.484409      9.632762
  H       0.811363     -2.200120      7.613328
  H      -0.601536     -1.604585      6.723264
  H      -0.087925     -4.509583      7.547516
  H      -0.376618     -3.907798      5.898934
  H      -1.880840     -5.865936      8.791401
  H      -1.115532     -6.520846      7.366100
  N      -4.367820     -3.091802      5.095696
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.733285489180
  N      -3.019997     -3.639377      2.596089
  C      -2.848044     -4.540334      1.446614
  C      -2.352910     -5.914473      1.876517
  N      -3.232273     -6.467532      2.904524
  C      -4.488428     -7.034079      2.406687
  C      -5.586915     -6.758643      3.423592
  N      -5.729206     -5.313207      3.684824
  Mo     -3.973776     -4.440321      4.174649
  N      -2.839522     -5.462640      5.489510
  C      -1.879224     -6.420867      4.936883
  C      -2.548876     -7.301860      3.892548
  H      -1.482784     -7.094316      5.705319
  H      -1.004020     -5.903358      4.496312
  H      -3.300532     -7.920089      4.403366
  H      -1.815669     -7.981280      3.413756
  H      -6.523106     -7.194407      3.048559
  H      -5.361225     -7.299138      4.362408
  H      -4.743577     -6.531845      1.463550
  H      -4.392920     -8.119382      2.203321
  H      -2.123607     -4.148754      0.723050
  H      -3.794663     -4.641957      0.886036
  H      -1.349352     -5.811346      2.314158
  H      -2.272174     -6.589162      1.000009
  C      -1.683918     -0.748019     -3.277894
  C      -2.040696     -0.623676     -1.798072
  C      -2.786568     -1.870113     -1.293049
  N      -3.194486     -1.893896      0.106533
  C      -4.227520     -0.923672      0.450362
  C      -4.727620     -1.178316      1.867390
  C      -3.572700     -1.194456      2.862765
  C      -2.495597     -2.230404      2.477957
  C      -1.283074     -2.122217      3.448131
  C      -0.676738     -0.707931      3.659718
  C       0.830736     -0.939069      3.828299
  C       1.113480     -2.077693      2.843272
  C      -0.075856     -3.026829      3.055286
  C      -2.076091     -1.854230      1.040021
  C     -10.369013      0.369847      4.783475
  C     -10.106703     -1.117370      5.014688
  C      -8.725168     -1.533824      4.514480
  N      -8.482113     -2.969155      4.582128
  C      -8.472165     -3.469775      5.960533
  C      -7.883498     -4.889248      6.012583
  C      -8.024051     -5.570851      4.655496
  C      -7.150120     -4.841592      3.602119
  C      -7.692017     -5.125297      2.162409
  C      -9.134357     -4.615086      1.893804
  C      -9.136935     -4.193243      0.419366
  C      -7.753084     -3.559536      0.243066
  C      -6.825624     -4.499619      1.029500
  C      -7.232655     -3.325129      3.900762
  C      -0.613549    -10.109683      9.575736
  C      -1.326819     -8.769567      9.410580
  C      -2.134559     -8.713075      8.102871
  N      -2.895490     -7.498167      7.843783
  C      -4.090895     -7.356349      8.688856
  C      -4.518113     -5.888017      8.784512
  C      -4.307329     -5.176089      7.451904
  C      -2.819262     -5.184713      6.969529
  C      -2.141330     -3.815731      7.226718
  C      -2.287557     -3.187613      8.632102
  C      -1.102728     -2.189963      8.763461
  C      -0.275061     -2.344349      7.467427
  C      -0.630539     -3.746338      6.965612
  C      -2.099348     -6.279421      7.785911
  H      -1.146038      0.138593     -3.642765
  H      -2.588226     -0.867771     -3.894760
  H      -1.043347     -1.625531     -3.458523
  H      -2.663428      0.271424     -1.639382
  H      -1.122663     -0.476313     -1.206286
  H      -3.694658     -2.012857     -1.904927
  H      -2.147338     -2.755733     -1.466576
  H      -3.851950      0.124698      0.384139
  H      -5.047559     -1.022537     -0.279239
  H      -5.461164     -0.406253      2.147562
  H      -5.243414     -2.148555      1.900629
  H      -3.092958     -0.202046      2.875839
  H      -3.935567     -1.399646      3.877733
  H      -1.681530     -2.465976      4.414259
  H      -0.846748     -0.070666      2.778048
  H      -1.130400     -0.192451      4.517856
  H       1.428888     -0.035079      3.641756
  H       1.049119     -1.276457      4.855208
  H       1.105326     -1.682328      1.813347
  H       2.086805     -2.564666      3.001231
  H       0.151247     -3.723763      3.875663
  H      -0.283020     -3.646476      2.172853
  H      -1.277613     -2.505600      0.654412
  H      -1.627881     -0.839988      1.099032
  H      -9.618509      0.989762      5.297684
  H     -10.327014      0.619273      3.711910
  H     -11.359209      0.665693      5.158011
  H     -10.203293     -1.342165      6.088505
  H     -10.866508     -1.725014      4.495872
  H      -7.946354     -0.965307      5.078337
  H      -8.626040     -1.233445      3.456986
  H      -9.506898     -3.471824      6.336313
  H      -7.884492     -2.792451      6.622337
  H      -6.815794     -4.842038      6.270147
  H      -8.377700     -5.471324      6.804317
  H      -7.736313     -6.629679      4.716690
  H      -9.075483     -5.542750      4.333464
  H      -7.709457     -6.216837      2.022078
  H      -9.892198     -5.378470      2.120109
  H      -9.351718     -3.748035      2.534350
  H      -9.225932     -5.077976     -0.234310
  H      -9.965647     -3.513814      0.170356
  H      -7.749251     -2.555571      0.700865
  H      -7.452732     -3.440074     -0.808169
  H      -5.940798     -3.988253      1.431239
  H      -6.447936     -5.292895      0.366030
  H      -6.358516     -3.010951      4.496615
  H      -7.187212     -2.759847      2.959262
  H      -1.334869    -10.940988      9.607623
  H      -0.022015    -10.144724     10.501662
  H       0.071660    -10.300084      8.734727
  H      -1.993760     -8.594169     10.270197
  H      -0.589043     -7.950732      9.415762
  H      -1.439231     -8.868494      7.256661
  H      -2.843152     -9.559777      8.080197
  H      -3.922949     -7.753604      9.711117
  H      -4.902937     -7.958256      8.242277
  H      -3.955036     -5.381200      9.582675
  H      -5.578282     -5.837441      9.075512
  H      -4.899749     -5.699714      6.687481
  H      -4.683928     -4.145348      7.483304
  H      -2.627081     -3.123948      6.519655
  H      -2.222290     -3.950609      9.421903
  H      -3.261642     -2.693106      8.748539
  H      -1.445739     -1.155739      8.906313
  H      -0.487106     -2.442585      9.639578
  H       0.802374     -2.195123      7.629094
  H      -0.599254     -1.602928      6.719393
  H      -0.094324     -4.503240      7.563620
  H      -0.371112     -3.908358      5.910279
  H      -1.880539     -5.863593      8.790090
  H      -1.115482     -6.518437      7.364405
  N      -4.368624     -3.090963      5.093988
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.733287353049
  N      -3.020244     -3.640032      2.595391
  C      -2.849628     -4.541081      1.445732
  C      -2.354778     -5.915435      1.875277
  N      -3.233446     -6.468019      2.904175
  C      -4.490032     -7.034654      2.407579
  C      -5.587851     -6.758806      3.425131
  N      -5.729797     -5.313293      3.686056
  Mo     -3.974128     -4.440147      4.174073
  N      -2.839091     -5.461807      5.488609
  C      -1.878975     -6.419861      4.935404
  C      -2.549259     -7.301760      3.892161
  H      -1.481106     -7.092648      5.703667
  H      -1.004637     -5.902027      4.493510
  H      -3.300480     -7.919721      4.403946
  H      -1.816352     -7.981361      3.413199
  H      -6.524273     -7.194523      3.050641
  H      -5.361588     -7.298972      4.363996
  H      -4.745771     -6.532816      1.464389
  H      -4.394890     -8.120077      2.204647
  H      -2.125703     -4.149696      0.721606
  H      -3.796720     -4.642358      0.885903
  H      -1.350787     -5.812861      2.311999
  H      -2.275276     -6.590207      0.998722
  C      -1.679165     -0.749459     -3.278071
  C      -2.036767     -0.624790     -1.798465
  C      -2.783558     -1.870879     -1.293860
  N      -3.192269     -1.894471      0.105476
  C      -4.224897     -0.923568      0.448754
  C      -4.726215     -1.178143      1.865345
  C      -3.571908     -1.194837      2.861332
  C      -2.495054     -2.231383      2.477325
  C      -1.283239     -2.123649      3.448481
  C      -0.676332     -0.709604      3.660210
  C       0.831051     -0.941261      3.829123
  C       1.113511     -2.080305      2.844512
  C      -0.076199     -3.028948      3.056752
  C      -2.074358     -1.855608      1.039623
  C     -10.368209      0.370805      4.786080
  C     -10.106496     -1.116633      5.016584
  C      -8.725029     -1.533352      4.516383
  N      -8.482421     -2.968787      4.583715
  C      -8.472759     -3.469659      5.962056
  C      -7.884269     -4.889224      6.014011
  C      -8.024718     -5.570600      4.656781
  C      -7.150658     -4.841301      3.603515
  C      -7.692635     -5.124805      2.163790
  C      -9.135043     -4.614590      1.895300
  C      -9.137698     -4.192337      0.421004
  C      -7.753814     -3.558749      0.244645
  C      -6.826391     -4.499117      1.030754
  C      -7.232854     -3.324910      3.902532
  C      -0.608689    -10.111210      9.567199
  C      -1.324854     -8.771969      9.406920
  C      -2.133814     -8.713315      8.100057
  N      -2.894968     -7.498130      7.843275
  C      -4.088578     -7.356323      8.690737
  C      -4.517562     -5.888220      8.784310
  C      -4.307526     -5.177867      7.450742
  C      -2.819317     -5.184766      6.968867
  C      -2.142497     -3.815535      7.227316
  C      -2.291620     -3.187554      8.632094
  C      -1.116987     -2.177678      8.758287
  C      -0.278442     -2.341259      7.469615
  C      -0.630930     -3.745564      6.971443
  C      -2.098853     -6.279413      7.784867
  H      -1.140651      0.136846     -3.642739
  H      -2.583223     -0.868775     -3.895390
  H      -1.039028     -1.627368     -3.458279
  H      -2.659232      0.270578     -1.640295
  H      -1.119086     -0.477913     -1.206027
  H      -3.691460     -2.013123     -1.906140
  H      -2.144631     -2.756778     -1.467017
  H      -3.848401      0.124498      0.383269
  H      -5.044277     -1.021755     -0.281664
  H      -5.459431     -0.405588      2.145072
  H      -5.242653     -2.148034      1.898400
  H      -3.091752     -0.202623      2.874590
  H      -3.935246     -1.399820      3.876188
  H      -1.682668     -2.467128      4.414274
  H      -0.845799     -0.072407      2.778401
  H      -1.130070     -0.193897      4.518154
  H       1.429551     -0.037552      3.642324
  H       1.049232     -1.278369      4.856162
  H       1.105411     -1.685210      1.814482
  H       2.086662     -2.567558      3.002622
  H       0.150332     -3.725221      3.877856
  H      -0.283283     -3.649098      2.174671
  H      -1.276091     -2.507526      0.654452
  H      -1.625425     -0.841691      1.098673
  H      -9.617633      0.990178      5.300824
  H     -10.325816      0.620723      3.714650
  H     -11.358413      0.666761      5.160504
  H     -10.203318     -1.341982      6.090263
  H     -10.866418     -1.723744      4.497320
  H      -7.946107     -0.965254      5.080510
  H      -8.625707     -1.232775      3.458976
  H      -9.507574     -3.471734      6.337612
  H      -7.885116     -2.792484      6.624025
  H      -6.816613     -4.842282      6.271835
  H      -8.378769     -5.471354      6.805514
  H      -7.737123     -6.629461      4.717870
  H      -9.076141     -5.542300      4.334728
  H      -7.710110     -6.216342      2.023466
  H      -9.892757     -5.378265      2.121155
  H      -9.352764     -3.748011      2.536343
  H      -9.226889     -5.076851     -0.232912
  H      -9.966308     -3.512674      0.172263
  H      -7.749706     -2.554810      0.702431
  H      -7.453594     -3.439306     -0.806660
  H      -5.941224     -3.988156      1.432329
  H      -6.449157     -5.292484      0.367137
  H      -6.358813     -3.011303      4.498818
  H      -7.186922     -2.759244      2.961280
  H      -1.328313    -10.944086      9.596761
  H      -0.016527    -10.148146     10.492635
  H       0.076228    -10.297461      8.725029
  H      -1.991141     -8.600879     10.267895
  H      -0.588602     -7.951773      9.413950
  H      -1.439082     -8.867371      7.253124
  H      -2.842287     -9.560112      8.076658
  H      -3.917667     -7.751289      9.713393
  H      -4.900608     -7.960176      8.246887
  H      -3.955279     -5.379445      9.581785
  H      -5.577810     -5.838358      9.075158
  H      -4.898804     -5.703354      6.686719
  H      -4.685667     -4.147649      7.480943
  H      -2.626739     -3.123692      6.519222
  H      -2.215558     -3.949990      9.421609
  H      -3.270489     -2.703378      8.751675
  H      -1.471795     -1.144991      8.882224
  H      -0.506106     -2.409975      9.643180
  H       0.797813     -2.192743      7.639401
  H      -0.595256     -1.603323      6.715197
  H      -0.096762     -4.500014      7.574322
  H      -0.366481     -3.910473      5.917745
  H      -1.880004     -5.863692      8.789108
  H      -1.115058     -6.518225      7.363150
  N      -4.368713     -3.090581      5.093243
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.733295107856
  N      -3.020767     -3.642661      2.593578
  C      -2.854310     -4.543917      1.443334
  C      -2.360413     -5.918910      1.871884
  N      -3.237223     -6.470038      2.903247
  C      -4.495059     -7.036645      2.410120
  C      -5.591121     -6.759309      3.429246
  N      -5.731776     -5.313567      3.689484
  Mo     -3.975464     -4.439830      4.172522
  N      -2.837886     -5.459343      5.485890
  C      -1.878617     -6.417216      4.931169
  C      -2.550952     -7.301898      3.891368
  H      -1.476497     -7.087944      5.699008
  H      -1.006705     -5.898744      4.485291
  H      -3.301062     -7.918804      4.406076
  H      -1.819001     -7.982333      3.412179
  H      -6.528275     -7.194558      3.056060
  H      -5.363769     -7.298771      4.368256
  H      -4.752230     -6.535923      1.466719
  H      -4.401172     -8.122439      2.208432
  H      -2.131916     -4.153166      0.717459
  H      -3.802905     -4.644131      0.885894
  H      -1.355178     -5.818033      2.306025
  H      -2.284314     -6.593953      0.995229
  C      -1.660733     -0.753080     -3.276821
  C      -2.021120     -0.628024     -1.797901
  C      -2.772248     -1.872532     -1.295570
  N      -3.183769     -1.895942      0.102911
  C      -4.214274     -0.922145      0.444716
  C      -4.719978     -1.176738      1.859673
  C      -3.567800     -1.196414      2.857887
  C      -2.492334     -2.235336      2.476163
  C      -1.282534     -2.130282      3.450321
  C      -0.672286     -0.717625      3.662559
  C       0.834934     -0.952092      3.829989
  C       1.114069     -2.092824      2.846429
  C      -0.077146     -3.038904      3.061573
  C      -2.067481     -1.861080      1.039309
  C     -10.366251      0.373237      4.795812
  C     -10.106273     -1.114900      5.023821
  C      -8.725051     -1.532267      4.523434
  N      -8.483670     -2.968027      4.589362
  C      -8.474339     -3.469955      5.967397
  C      -7.886269     -4.889778      6.018529
  C      -8.026818     -5.570068      4.660743
  C      -7.152531     -4.840349      3.607918
  C      -7.694896     -5.122592      2.168162
  C      -9.137567     -4.612335      1.900674
  C      -9.140960     -4.189472      0.426633
  C      -7.757384     -3.555413      0.249842
  C      -6.829348     -4.495858      1.035077
  C      -7.233887     -3.324251      3.908372
  C      -0.590623    -10.118152      9.532135
  C      -1.313357     -8.780181      9.389895
  C      -2.133722     -8.714399      8.090467
  N      -2.894953     -7.497273      7.844263
  C      -4.078954     -7.353834      8.704317
  C      -4.515279     -5.886604      8.785892
  C      -4.309597     -5.186360      7.446302
  C      -2.820803     -5.185585      6.966971
  C      -2.149402     -3.814860      7.229927
  C      -2.307074     -3.187868      8.632449
  C      -1.175492     -2.128660      8.733422
  C      -0.295332     -2.326992      7.474705
  C      -0.635505     -3.740478      6.991170
  C      -2.097990     -6.279301      7.782226
  H      -1.119355      0.132009     -3.640174
  H      -2.563951     -0.869884     -3.895857
  H      -1.022592     -1.632616     -3.456102
  H      -2.641743      0.268792     -1.640848
  H      -1.104490     -0.484011     -1.203172
  H      -3.679499     -2.011866     -1.909500
  H      -2.135210     -2.759896     -1.468063
  H      -3.833915      0.124665      0.382142
  H      -5.031554     -1.016936     -0.288462
  H      -5.451726     -0.402288      2.138149
  H      -5.239233     -2.145186      1.891425
  H      -3.085616     -0.205185      2.872158
  H      -3.932977     -1.400890      3.872221
  H      -1.685145     -2.472764      4.415029
  H      -0.841066     -0.079742      2.781172
  H      -1.124440     -0.201505      4.521061
  H       1.434923     -0.049753      3.641343
  H       1.053825     -1.288384      4.857150
  H       1.104821     -1.698838      1.815970
  H       2.086562     -2.581655      3.003596
  H       0.148109     -3.732452      3.885340
  H      -0.285526     -3.661380      2.181475
  H      -1.270666     -2.515701      0.655511
  H      -1.615024     -0.848766      1.098652
  H      -9.615425      0.990878      5.312245
  H     -10.322782      0.624945      3.724852
  H     -11.356443      0.669449      5.170062
  H     -10.203704     -1.342107      6.097047
  H     -10.866596     -1.720317      4.503175
  H      -7.945790     -0.965555      5.088484
  H      -8.625180     -1.230748      3.466377
  H      -9.509243     -3.472232      6.342687
  H      -7.886619     -2.793308      6.629807
  H      -6.818677     -4.843675      6.276758
  H      -8.381369     -5.472310      6.809352
  H      -7.739726     -6.629065      4.721083
  H      -9.078257     -5.541007      4.338805
  H      -7.712326     -6.214035      2.027102
  H      -9.894936     -5.376567      2.126036
  H      -9.355574     -3.746650      2.542815
  H      -9.230280     -5.073671     -0.227613
  H      -9.969735     -3.509751      0.178503
  H      -7.753122     -2.551492      0.707528
  H      -7.457741     -3.435921     -0.801691
  H      -5.943853     -3.985171      1.436410
  H      -6.452433     -5.289011      0.371017
  H      -6.360040     -3.012086      4.505669
  H      -7.186898     -2.757253      2.967939
  H      -1.306901    -10.954003      9.560382
  H       0.009465    -10.161101     10.452153
  H       0.087358    -10.294458      8.682265
  H      -1.971859     -8.619880     10.258810
  H      -0.579825     -7.957539      9.397231
  H      -1.446072     -8.866187      7.237420
  H      -2.843456     -9.560266      8.069688
  H      -3.893449     -7.736015      9.729392
  H      -4.891660     -7.967517      8.275900
  H      -3.955029     -5.367809      9.578305
  H      -5.575447     -5.838955      9.077362
  H      -4.895421     -5.722544      6.685458
  H      -4.695408     -4.158758      7.468061
  H      -2.629967     -3.122987      6.519041
  H      -2.182580     -3.945946      9.420634
  H      -3.304216     -2.747519      8.768689
  H      -1.576706     -1.106734      8.781815
  H      -0.584946     -2.279077      9.648845
  H       0.775592     -2.179660      7.675683
  H      -0.583626     -1.603393      6.696031
  H      -0.107314     -4.485095      7.611195
  H      -0.354200     -3.916133      5.943418
  H      -1.878099     -5.863079      8.786111
  H      -1.114833     -6.518178      7.359303
  N      -4.369286     -3.089527      5.091085
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.733303367941
  N      -3.020641     -3.643692      2.594212
  C      -2.855589     -4.544966      1.443681
  C      -2.362249     -5.920261      1.871741
  N      -3.238873     -6.471150      2.903405
  C      -4.497021     -7.037415      2.410962
  C      -5.592673     -6.759530      3.430389
  N      -5.732615     -5.313726      3.690643
  Mo     -3.976148     -4.440005      4.172837
  N      -2.838053     -5.459186      5.485706
  C      -1.879338     -6.417349      4.930605
  C      -2.552435     -7.302559      3.891693
  H      -1.476564     -7.087786      5.698347
  H      -1.007869     -5.898975      4.483802
  H      -3.302508     -7.918900      4.407149
  H      -1.820865     -7.983535      3.412672
  H      -6.530121     -7.194316      3.057418
  H      -5.365329     -7.299011      4.369394
  H      -4.754361     -6.536824      1.467534
  H      -4.403678     -8.123302      2.209460
  H      -2.133614     -4.154432      0.717319
  H      -3.804670     -4.644621      0.887000
  H      -1.356740     -5.820179      2.305407
  H      -2.286934     -6.595183      0.994917
  C      -1.655577     -0.753080     -3.274888
  C      -2.017003     -0.628225     -1.796201
  C      -2.769442     -1.872384     -1.294878
  N      -3.181549     -1.896199      0.103412
  C      -4.211177     -0.921465      0.445293
  C      -4.717812     -1.176272      1.859846
  C      -3.565976     -1.197098      2.858410
  C      -2.491188     -2.236815      2.476856
  C      -1.281561     -2.132752      3.451324
  C      -0.670221     -0.720563      3.663783
  C       0.837007     -0.955896      3.830367
  C       1.114923     -2.097030      2.846955
  C      -0.076862     -3.042276      3.062685
  C      -2.065505     -1.862846      1.040175
  C     -10.365483      0.374578      4.797102
  C     -10.106147     -1.113718      5.024834
  C      -8.724931     -1.531477      4.524748
  N      -8.484118     -2.967369      4.590324
  C      -8.475357     -3.469650      5.968261
  C      -7.887610     -4.889622      6.019260
  C      -8.028071     -5.569484      4.661251
  C      -7.153228     -4.839830      3.608838
  C      -7.695248     -5.121598      2.168880
  C      -9.137963     -4.611397      1.901294
  C      -9.141115     -4.188125      0.427379
  C      -7.757622     -3.553846      0.250916
  C      -6.829591     -4.494325      1.036106
  C      -7.234212     -3.323789      3.909601
  C      -0.584725    -10.121282      9.522234
  C      -1.310413     -8.784172      9.386249
  C      -2.133343     -8.715753      8.088566
  N      -2.894668     -7.498098      7.845564
  C      -4.075259     -7.353723      8.710035
  C      -4.513409     -5.886646      8.788199
  C      -4.310258     -5.190171      7.446308
  C      -2.821601     -5.186929      6.967156
  C      -2.152492     -3.815710      7.231812
  C      -2.306201     -3.192389      8.635479
  C      -1.197330     -2.108637      8.718323
  C      -0.302920     -2.320226      7.470375
  C      -0.639084     -3.737025      6.992005
  C      -2.097407     -6.280366      7.781640
  H      -1.113383      0.131767     -3.637605
  H      -2.558440     -0.869129     -3.894576
  H      -1.017861     -1.632964     -3.453950
  H      -2.637097      0.268990     -1.639384
  H      -1.100762     -0.485137     -1.200658
  H      -3.676571     -2.010600     -1.909243
  H      -2.133052     -2.760161     -1.467615
  H      -3.829505      0.124918      0.383738
  H      -5.028039     -1.014922     -0.288505
  H      -5.449049     -0.401309      2.138284
  H      -5.237996     -2.144236      1.891268
  H      -3.082993     -0.206268      2.872953
  H      -3.931481     -1.401559      3.872640
  H      -1.684638     -2.475235      4.415795
  H      -0.838996     -0.082380      2.782634
  H      -1.121689     -0.204422      4.522618
  H       1.437380     -0.053966      3.641008
  H       1.056419     -1.291937      4.857500
  H       1.105379     -1.703172      1.816446
  H       2.087153     -2.586495      3.003733
  H       0.147992     -3.735629      3.886714
  H      -0.285852     -3.664845      2.182797
  H      -1.269334     -2.518305      0.656434
  H      -1.611838     -0.851093      1.099605
  H      -9.614617      0.991807      5.313960
  H     -10.321533      0.626493      3.726215
  H     -11.355700      0.671041      5.171079
  H     -10.203954     -1.341175      6.097965
  H     -10.866534     -1.718711      4.503792
  H      -7.945643     -0.965276      5.090269
  H      -8.624571     -1.229692      3.467821
  H      -9.510403     -3.471890      6.343147
  H      -7.887747     -2.793277      6.631036
  H      -6.820076     -4.843963      6.277854
  H      -8.383170     -5.472219      6.809747
  H      -7.741422     -6.628597      4.721381
  H      -9.079420     -5.539904      4.339078
  H      -7.712545     -6.212984      2.027386
  H      -9.895209     -5.375945      2.126039
  H      -9.356335     -3.746139      2.543884
  H      -9.230246     -5.072167     -0.227080
  H      -9.969897     -3.508413      0.179221
  H      -7.753524     -2.549941      0.708593
  H      -7.457883     -3.434304     -0.800612
  H      -5.944085     -3.983789      1.437644
  H      -6.452668     -5.287364      0.371907
  H      -6.360437     -3.012075      4.507220
  H      -7.186900     -2.756474      2.969368
  H      -1.299355    -10.958618      9.548614
  H       0.016931    -10.166446     10.441109
  H       0.092053    -10.293201      8.670519
  H      -1.967263     -8.628704     10.257266
  H      -0.578410     -7.960187      9.395027
  H      -1.447135     -8.866250      7.234153
  H      -2.843148     -9.561575      8.067606
  H      -3.884896     -7.732108      9.735645
  H      -4.888625     -7.969966      8.286757
  H      -3.952660     -5.364643      9.578168
  H      -5.573205     -5.839341      9.081061
  H      -4.894712     -5.730048      6.686985
  H      -4.698470     -4.163385      7.465191
  H      -2.636139     -3.122613      6.523965
  H      -2.150220     -3.948323      9.420480
  H      -3.311079     -2.775842      8.788449
  H      -1.621431     -1.094920      8.733599
  H      -0.613508     -2.219809      9.643440
  H       0.765986     -2.173434      7.681927
  H      -0.580773     -1.601814      6.683482
  H      -0.109140     -4.478441      7.614339
  H      -0.356945     -3.914706      5.944836
  H      -1.876506     -5.863979      8.785188
  H      -1.114717     -6.519286      7.357660
  N      -4.369982     -3.089700      5.091389
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.733332850278
  N      -3.015940     -3.646981      2.600165
  C      -2.852977     -4.548990      1.449438
  C      -2.361735     -5.924798      1.877192
  N      -3.240678     -6.475885      2.906750
  C      -4.498601     -7.040229      2.412919
  C      -5.594859     -6.760377      3.431108
  N      -5.732300     -5.314321      3.691686
  Mo     -3.975892     -4.441405      4.176522
  N      -2.839258     -5.461178      5.489109
  C      -1.882633     -6.422243      4.935481
  C      -2.557035     -7.306743      3.896826
  H      -1.483722     -7.093899      5.704146
  H      -1.009446     -5.906237      4.489614
  H      -3.308999     -7.920746      4.412386
  H      -1.826209     -7.990286      3.420096
  H      -6.532961     -7.193062      3.057434
  H      -5.369844     -7.300635      4.370268
  H      -4.754335     -6.539284      1.469240
  H      -4.406636     -8.126239      2.211305
  H      -2.131102     -4.159464      0.722561
  H      -3.802708     -4.647216      0.893791
  H      -1.356669     -5.826714      2.312392
  H      -2.285356     -6.599196      0.999995
  C      -1.662513     -0.747353     -3.268537
  C      -2.023255     -0.624711     -1.789514
  C      -2.775017     -1.869810     -1.289375
  N      -3.183548     -1.896742      0.109876
  C      -4.210858     -0.921239      0.456547
  C      -4.713409     -1.177388      1.872207
  C      -3.558279     -1.200174      2.867195
  C      -2.485921     -2.240731      2.480938
  C      -1.272269     -2.138430      3.450066
  C      -0.660451     -0.726601      3.663779
  C       0.847590     -0.961619      3.825049
  C       1.122905     -2.101182      2.839196
  C      -0.069120     -3.046580      3.053824
  C      -2.064610     -1.865941      1.043112
  C     -10.361859      0.377070      4.796931
  C     -10.103748     -1.111454      5.024644
  C      -8.722172     -1.529852      4.526094
  N      -8.482981     -2.966182      4.589220
  C      -8.477660     -3.471368      5.966153
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  C      -8.030753     -5.568424      4.655589
  C      -7.152244     -4.838153      3.606727
  C      -7.690764     -5.116586      2.164849
  C      -9.133381     -4.606772      1.895412
  C      -9.133381     -4.179632      0.422517
  C      -7.750191     -3.543752      0.250414
  C      -6.823025     -4.485028      1.035717
  C      -7.232585     -3.322459      3.909371
  C      -0.582652    -10.129562      9.521739
  C      -1.316362     -8.795831      9.393814
  C      -2.132402     -8.721888      8.092041
  N      -2.894237     -7.504303      7.850309
  C      -4.072219     -7.357819      8.718323
  C      -4.508398     -5.889891      8.796856
  C      -4.311885     -5.198313      7.451774
  C      -2.824423     -5.193014      6.971501
  C      -2.160917     -3.821337      7.240001
  C      -2.283586     -3.214847      8.651159
  C      -1.248660     -2.059693      8.668266
  C      -0.324353     -2.300870      7.443414
  C      -0.653051     -3.724523      6.974062
  C      -2.096796     -6.286464      7.783157
  H      -1.121276      0.138422     -3.630424
  H      -2.565582     -0.863554     -3.887834
  H      -1.023685     -1.626160     -3.448872
  H      -2.643336      0.272235     -1.631188
  H      -1.106693     -0.482055     -1.194353
  H      -3.683465     -2.006435     -1.902139
  H      -2.139337     -2.757343     -1.465996
  H      -3.827741      0.124686      0.395775
  H      -5.029956     -1.012183     -0.275038
  H      -5.443628     -0.402575      2.153777
  H      -5.234592     -2.144794      1.904852
  H      -3.073724     -0.210171      2.880767
  H      -3.920939     -1.405501      3.882284
  H      -1.670746     -2.484323      4.415129
  H      -0.832155     -0.086855      2.784371
  H      -1.109396     -0.212368      4.525000
  H       1.446876     -0.059300      3.634273
  H       1.070898     -1.298228      4.851180
  H       1.111989     -1.705002      1.809588
  H       2.095066     -2.591572      2.993375
  H       0.156842     -3.744681      3.873419
  H      -0.280612     -3.664385      2.171096
  H      -1.270702     -2.522057      0.655936
  H      -1.609251     -0.854972      1.101682
  H      -9.611100      0.993717      5.314621
  H     -10.316718      0.629045      3.726123
  H     -11.352214      0.674153      5.170019
  H     -10.202898     -1.339111      6.097569
  H     -10.863908     -1.715693      4.502415
  H      -7.943292     -0.965642      5.094151
  H      -8.619497     -1.226022      3.469972
  H      -9.513553     -3.473628      6.338655
  H      -7.891043     -2.797072      6.631901
  H      -6.824211     -4.848275      6.276091
  H      -8.389225     -5.475689      6.803592
  H      -7.746270     -6.628189      4.713812
  H      -9.081366     -5.536063      4.331356
  H      -7.706822     -6.207486      2.019641
  H      -9.890276     -5.372940      2.115591
  H      -9.353870     -3.743737      2.540303
  H      -9.220407     -5.062249     -0.234116
  H      -9.962181     -3.500142      0.173821
  H      -7.748156     -2.540620      0.709745
  H      -7.448565     -3.422220     -0.800426
  H      -5.938506     -3.975133      1.440248
  H      -6.444753     -5.276361      0.370189
  H      -6.358918     -3.011879      4.507652
  H      -7.185329     -2.753954      2.969864
  H      -1.292198    -10.971511      9.536093
  H       0.013005    -10.179020     10.444282
  H       0.100727    -10.289815      8.673060
  H      -1.978644     -8.654030     10.263031
  H      -0.589953     -7.967188      9.414149
  H      -1.440455     -8.866838      7.241386
  H      -2.839824     -9.569484      8.062349
  H      -3.879153     -7.736173      9.743371
  H      -4.888263     -7.972085      8.297752
  H      -3.941343     -5.366176      9.581361
  H      -5.566226     -5.840538      9.096397
  H      -4.896467     -5.741889      6.695018
  H      -4.701579     -4.171868      7.467712
  H      -2.665057     -3.122477      6.551233
  H      -2.015844     -3.959823      9.417686
  H      -3.303938     -2.875151      8.874530
  H      -1.741643     -1.079927      8.596386
  H      -0.680572     -2.058448      9.609347
  H       0.740148     -2.155740      7.676463
  H      -0.579056     -1.592748      6.640585
  H      -0.106025     -4.461202      7.587179
  H      -0.388017     -3.899940      5.922522
  H      -1.873350     -5.870422      8.785816
  H      -1.115020     -6.524993      7.356330
  N      -4.371071     -3.091581      5.094886
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.733300011380
  N      -3.027387     -3.639056      2.600196
  C      -2.864068     -4.538981      1.447878
  C      -2.370082     -5.914778      1.872362
  N      -3.246799     -6.469254      2.901912
  C      -4.504570     -7.034463      2.408731
  C      -5.599541     -6.758427      3.429303
  N      -5.738681     -5.313164      3.693218
  Mo     -3.982804     -4.438320      4.177200
  N      -2.842052     -5.459113      5.485505
  C      -1.885364     -6.418120      4.928305
  C      -2.560601     -7.301237      3.889178
  H      -1.484622     -7.090978      5.694872
  H      -1.013370     -5.900379      4.482079
  H      -3.310972     -7.917076      4.404864
  H      -1.829786     -7.983107      3.409955
  H      -6.537666     -7.191714      3.056323
  H      -5.372300     -7.300490      4.366869
  H      -4.762650     -6.531839      1.466567
  H      -4.411166     -8.119868      2.204521
  H      -2.143617     -4.146957      0.720809
  H      -3.814282     -4.637692      0.893109
  H      -1.364593     -5.815760      2.306411
  H      -2.293599     -6.587394      0.993809
  C      -1.622027     -0.749207     -3.260972
  C      -1.993911     -0.624167     -1.784925
  C      -2.753052     -1.866589     -1.289380
  N      -3.172570     -1.890878      0.106733
  C      -4.199930     -0.912255      0.444295
  C      -4.713483     -1.164928      1.856631
  C      -3.565900     -1.189665      2.860373
  C      -2.493654     -2.233752      2.483495
  C      -1.286736     -2.132175      3.461085
  C      -0.658458     -0.725083      3.657161
  C       0.845141     -0.976667      3.834208
  C       1.113507     -2.136134      2.869825
  C      -0.092221     -3.062415      3.090646
  C      -2.060782     -1.861669      1.048496
  C     -10.374956      0.373593      4.796353
  C     -10.113192     -1.113668      5.028102
  C      -8.732634     -1.531105      4.525971
  N      -8.490448     -2.966750      4.592995
  C      -8.479166     -3.467329      5.971547
  C      -7.889992     -4.886637      6.023264
  C      -8.033141     -5.567881      4.666288
  C      -7.159657     -4.839454      3.611976
  C      -7.702729     -5.123484      2.172986
  C      -9.144306     -4.610297      1.904819
  C      -9.146759     -4.190759      0.429724
  C      -7.761868     -3.560329      0.250849
  C      -6.835755     -4.500623      1.038541
  C      -7.241852     -3.322896      3.909859
  C      -0.566658    -10.125939      9.508646
  C      -1.300559     -8.792261      9.381770
  C      -2.122591     -8.720239      8.083658
  N      -2.886902     -7.503698      7.844522
  C      -4.063989     -7.360199      8.714342
  C      -4.501041     -5.892877      8.796994
  C      -4.308743     -5.198238      7.452802
  C      -2.822775     -5.191666      6.968024
  C      -2.160130     -3.819119      7.234461
  C      -2.277885     -3.212877      8.646008
  C      -1.246440     -2.055299      8.658529
  C      -0.319832     -2.299511      7.435994
  C      -0.653401     -3.720621      6.961843
  C      -2.091617     -6.284381      7.777512
  H      -1.075553      0.134758     -3.619435
  H      -2.520508     -0.863597     -3.887249
  H      -0.984095     -1.629858     -3.435465
  H      -2.612566      0.274747     -1.632164
  H      -1.081514     -0.483442     -1.182931
  H      -3.656923     -2.001429     -1.909250
  H      -2.118516     -2.756115     -1.460059
  H      -3.813854      0.132658      0.384506
  H      -5.014048     -1.002171     -0.292979
  H      -5.443741     -0.387863      2.131747
  H      -5.237413     -2.130929      1.886422
  H      -3.078520     -0.201073      2.876234
  H      -3.937030     -1.392358      3.872861
  H      -1.698042     -2.456580      4.428300
  H      -0.815141     -0.097353      2.766303
  H      -1.107428     -0.191322      4.506449
  H       1.457441     -0.085393      3.633100
  H       1.056234     -1.298654      4.867558
  H       1.116000     -1.757420      1.833615
  H       2.078004     -2.636232      3.040191
  H       0.117998     -3.749157      3.924008
  H      -0.304217     -3.692861      2.217011
  H      -1.265577     -2.520202      0.668219
  H      -1.603431     -0.851700      1.109664
  H      -9.623408      0.993382      5.309152
  H     -10.334295      0.622108      3.724546
  H     -11.364457      0.670147      5.172138
  H     -10.208053     -1.337867      6.102155
  H     -10.874129     -1.721069      4.510680
  H      -7.952784     -0.963476      5.089269
  H      -8.634368     -1.230571      3.468470
  H      -9.513676     -3.470230      6.347886
  H      -7.891434     -2.789731      6.632970
  H      -6.821908     -4.839980      6.279699
  H      -8.383638     -5.468653      6.815400
  H      -7.746578     -6.626959      4.726983
  H      -9.084942     -5.538515      4.345705
  H      -7.722718     -6.215055      2.033292
  H      -9.903273     -5.372528      2.131318
  H      -9.359717     -3.742833      2.545498
  H      -9.238337     -5.076557     -0.222055
  H      -9.974029     -3.509932      0.179618
  H      -7.755444     -2.554958      0.705365
  H      -7.462513     -3.444857     -0.801247
  H      -5.948843     -3.991285      1.438288
  H      -6.461461     -5.296391      0.376061
  H      -6.366663     -3.008337      4.503805
  H      -7.199110     -2.757562      2.968229
  H      -1.276369    -10.967641      9.527949
  H       0.033368    -10.173860     10.428461
  H       0.112792    -10.287899      8.657137
  H      -1.958879     -8.648548     10.253659
  H      -0.573939     -7.963673      9.397214
  H      -1.434391     -8.864840      7.229877
  H      -2.829179     -9.568662      8.057814
  H      -3.869707     -7.740977      9.738246
  H      -4.880282     -7.974045      8.293416
  H      -3.932028     -5.370570      9.580976
  H      -5.558040     -5.845196      9.099676
  H      -4.895717     -5.740136      6.696716
  H      -4.698270     -4.171743      7.471898
  H      -2.667996     -3.120966      6.547647
  H      -2.003825     -3.956827      9.411318
  H      -3.297835     -2.875537      8.874934
  H      -1.743099     -1.077852      8.580149
  H      -0.680247     -2.046761      9.600828
  H       0.744676     -2.160414      7.672591
  H      -0.567937     -1.588033      6.634068
  H      -0.103691     -4.461053      7.567930
  H      -0.394430     -3.891548      5.908007
  H      -1.867016     -5.868634      8.780034
  H      -1.110187     -6.520752      7.348819
  N      -4.378643     -3.091258      5.099302
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.733306959437
  N      -3.008497     -3.641552      2.610225
  C      -2.841846     -4.540765      1.458050
  C      -2.349850     -5.917262      1.883013
  N      -3.230604     -6.471543      2.909126
  C      -4.487936     -7.033665      2.410626
  C      -5.585814     -6.757395      3.427996
  N      -5.723174     -5.312396      3.694050
  Mo     -3.966715     -4.442562      4.185545
  N      -2.832038     -5.468493      5.495947
  C      -1.875768     -6.428873      4.940031
  C      -2.549259     -7.307681      3.896397
  H      -1.479131     -7.104302      5.706313
  H      -1.000495     -5.912717      4.498292
  H      -3.302431     -7.923487      4.407969
  H      -1.818243     -7.989656      3.417545
  H      -6.523462     -7.188498      3.051197
  H      -5.362874     -7.301758      4.365205
  H      -4.741996     -6.528910      1.468488
  H      -4.395605     -8.118841      2.204763
  H      -2.118620     -4.148878      0.733479
  H      -3.790326     -4.638434      0.899992
  H      -1.345795     -5.818606      2.320480
  H      -2.270735     -6.589305      1.004275
  C      -1.696702     -0.753352     -3.271833
  C      -2.057008     -0.629174     -1.792864
  C      -2.794096     -1.880484     -1.286739
  N      -3.201876     -1.905707      0.112985
  C      -4.241999     -0.942391      0.455237
  C      -4.738919     -1.197199      1.873231
  C      -3.582593     -1.199641      2.867348
  C      -2.497293     -2.228097      2.485417
  C      -1.283063     -2.102876      3.451395
  C      -0.681601     -0.683282      3.641227
  C       0.828541     -0.904265      3.800998
  C       1.109477     -2.057048      2.832132
  C      -0.073442     -3.008299      3.067979
  C      -2.083034     -1.854764      1.045478
  C     -10.348544      0.388731      4.767324
  C     -10.091193     -1.098520      5.003959
  C      -8.710015     -1.520717      4.507619
  N      -8.471304     -2.956626      4.580108
  C      -8.464570     -3.452601      5.960254
  C      -7.878797     -4.873122      6.018013
  C      -8.020074     -5.558981      4.663145
  C      -7.142705     -4.835750      3.608513
  C      -7.683264     -5.122142      2.169069
  C      -9.121506     -4.603135      1.895433
  C      -9.118347     -4.189812      0.418604
  C      -7.730087     -3.566022      0.241374
  C      -6.810146     -4.507115      1.035344
  C      -7.221687     -3.318090      3.901870
  C      -0.614286    -10.154869      9.525033
  C      -1.327035     -8.810950      9.388473
  C      -2.152891     -8.736886      8.092896
  N      -2.905681     -7.513667      7.851214
  C      -4.087326     -7.362995      8.713534
  C      -4.513148     -5.892716      8.796324
  C      -4.305330     -5.194963      7.455756
  C      -2.816515     -5.201464      6.978801
  C      -2.141696     -3.834574      7.248389
  C      -2.274620     -3.220374      8.655797
  C      -1.208376     -2.095668      8.697768
  C      -0.274723     -2.347636      7.483895
  C      -0.630083     -3.757944      6.995262
  C      -2.100146     -6.300702      7.792720
  H      -1.166067      0.137237     -3.637685
  H      -2.598928     -0.882463     -3.889853
  H      -1.047801     -1.625344     -3.449526
  H      -2.686720      0.261506     -1.636822
  H      -1.141138     -0.473729     -1.199806
  H      -3.700736     -2.030676     -1.898943
  H      -2.148274     -2.761517     -1.459323
  H      -3.873921      0.108511      0.386895
  H      -5.061462     -1.048610     -0.273954
  H      -5.479259     -0.431008      2.151656
  H      -5.246395     -2.171760      1.910308
  H      -3.110775     -0.203344      2.875420
  H      -3.942264     -1.403707      3.883606
  H      -1.678016     -2.435258      4.422911
  H      -0.861589     -0.057904      2.753071
  H      -1.131513     -0.159329      4.496242
  H       1.420269     -0.000367      3.594583
  H       1.057376     -1.223353      4.831422
  H       1.091251     -1.678190      1.796142
  H       2.086404     -2.536708      2.990258
  H       0.161690     -3.689286      3.899481
  H      -0.282223     -3.644594      2.197873
  H      -1.280342     -2.501994      0.661440
  H      -1.641801     -0.837209      1.099583
  H      -9.597036      1.008059      5.280806
  H     -10.303891      0.634426      3.694995
  H     -11.338476      0.688896      5.139145
  H     -10.190301     -1.319449      6.078357
  H     -10.851969     -1.705487      4.485760
  H      -7.930592     -0.952864      5.071283
  H      -8.607876     -1.223876      3.449404
  H      -9.499933     -3.451490      6.334309
  H      -7.876788     -2.774149      6.620811
  H      -6.811171     -4.827680      6.276284
  H      -8.375114     -5.451271      6.811328
  H      -7.735658     -6.618444      4.728244
  H      -9.071009     -5.528897      4.339864
  H      -7.707856     -6.214085      2.032918
  H      -9.885127     -5.359859      2.124529
  H      -9.333075     -3.730912      2.530903
  H      -9.211782     -5.078019     -0.229786
  H      -9.942150     -3.506650      0.163545
  H      -7.720868     -2.559200      0.692936
  H      -7.426999     -3.455029     -0.809941
  H      -5.923504     -3.998682      1.436518
  H      -6.435485     -5.306131      0.377027
  H      -6.347662     -3.003705      4.497665
  H      -7.173821     -2.755820      2.958618
  H      -1.337244    -10.984836      9.555956
  H      -0.010253    -10.203653     10.442239
  H       0.058490    -10.335619      8.671983
  H      -1.980050     -8.647270     10.260810
  H      -0.587317     -7.993818      9.393322
  H      -1.469898     -8.892338      7.236734
  H      -2.868781     -9.577635      8.073976
  H      -3.903512     -7.747255      9.738128
  H      -4.905478     -7.970432      8.286352
  H      -3.945907     -5.377782      9.586267
  H      -5.571960     -5.837935      9.091269
  H      -4.893698     -5.728423      6.694897
  H      -4.684741     -4.164711      7.475511
  H      -2.630523     -3.134452      6.550251
  H      -2.049175     -3.969866      9.430876
  H      -3.288511     -2.846908      8.854246
  H      -1.673851     -1.102089      8.632382
  H      -0.651190     -2.121589      9.645422
  H       0.789541     -2.231799      7.733912
  H      -0.498709     -1.624726      6.684548
  H      -0.099545     -4.512275      7.601174
  H      -0.362355     -3.926777      5.943095
  H      -1.879189     -5.887454      8.797315
  H      -1.117686     -6.544427      7.371110
  N      -4.361929     -3.096025      5.108806
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.733239185498
  N      -3.007437     -3.649403      2.587420
  C      -2.840004     -4.552583      1.438342
  C      -2.352349     -5.928836      1.869373
  N      -3.234411     -6.476738      2.897909
  C      -4.491066     -7.042371      2.401356
  C      -5.590532     -6.760517      3.415514
  N      -5.729238     -5.313965      3.671496
  Mo     -3.974439     -4.441112      4.161554
  N      -2.843735     -5.459091      5.481437
  C      -1.883814     -6.418669      4.930390
  C      -2.553344     -7.306205      3.891208
  H      -1.482115     -7.087539      5.699593
  H      -1.011390     -5.900776      4.484854
  H      -3.306153     -7.920253      4.405368
  H      -1.820251     -7.989349      3.417408
  H      -6.526852     -7.195136      3.039770
  H      -5.367762     -7.297733      4.356815
  H      -4.743600     -6.543827      1.455548
  H      -4.398810     -8.128965      2.202891
  H      -2.114049     -4.164419      0.714735
  H      -3.786799     -4.650210      0.877472
  H      -1.348234     -5.831261      2.306751
  H      -2.275435     -6.604545      0.993287
  C      -1.623169     -0.755753     -3.276106
  C      -1.984294     -0.632088     -1.797237
  C      -2.749017     -1.870511     -1.300244
  N      -3.161430     -1.895166      0.098115
  C      -4.183076     -0.912944      0.442970
  C      -4.690581     -1.167067      1.857367
  C      -3.538498     -1.198599      2.855377
  C      -2.470809     -2.244555      2.471034
  C      -1.258497     -2.147115      3.443203
  C      -0.655183     -0.733912      3.672773
  C       0.855373     -0.959935      3.821310
  C       1.132347     -2.085329      2.819733
  C      -0.049591     -3.042587      3.035104
  C      -2.044586     -1.871758      1.034322
  C     -10.365631      0.356366      4.853565
  C     -10.100267     -1.132584      5.069947
  C      -8.723033     -1.543728      4.553700
  N      -8.477778     -2.979285      4.609291
  C      -8.453589     -3.488637      5.984420
  C      -7.861006     -4.907099      6.021844
  C      -8.013934     -5.580477      4.661856
  C      -7.151908     -4.842833      3.604471
  C      -7.708135     -5.117858      2.168380
  C      -9.152978     -4.605356      1.917032
  C      -9.170164     -4.175342      0.445230
  C      -7.787723     -3.541602      0.258282
  C      -6.853149     -4.486594      1.029999
  C      -7.233489     -3.328772      3.914799
  C      -0.591379    -10.122778      9.503967
  C      -1.316549     -8.784225      9.378193
  C      -2.159139     -8.716373      8.093045
  N      -2.917054     -7.496046      7.854942
  C      -4.087586     -7.343171      8.730919
  C      -4.533274     -5.876765      8.785596
  C      -4.329256     -5.199932      7.433685
  C      -2.837806     -5.190329      6.964766
  C      -2.177986     -3.816687      7.238711
  C      -2.308051     -3.211621      8.647915
  C      -1.320310     -2.019282      8.640485
  C      -0.335945     -2.297987      7.469058
  C      -0.665833     -3.721875      6.997389
  C      -2.115802     -6.281058      7.785599
  H      -1.072479      0.125114     -3.635739
  H      -2.526724     -0.861377     -3.896694
  H      -0.993685     -1.641074     -3.457572
  H      -2.595691      0.270630     -1.637807
  H      -1.067034     -0.499923     -1.200749
  H      -3.657268     -1.997939     -1.915246
  H      -2.121124     -2.763791     -1.475761
  H      -3.793038      0.130481      0.383823
  H      -5.001024     -0.998045     -0.290650
  H      -5.415928     -0.387404      2.138048
  H      -5.217818     -2.131135      1.886802
  H      -3.048793     -0.210974      2.872349
  H      -3.904867     -1.403084      3.869244
  H      -1.655477     -2.506637      4.404197
  H      -0.837219     -0.082713      2.804019
  H      -1.102391     -0.235085      4.544043
  H       1.446811     -0.050757      3.638419
  H       1.087560     -1.308165      4.841423
  H       1.108840     -1.677949      1.794722
  H       2.110034     -2.568937      2.959977
  H       0.187879     -3.742813      3.849819
  H      -0.260875     -3.657247      2.150360
  H      -1.253116     -2.532223      0.649131
  H      -1.583946     -0.863344      1.094688
  H      -9.611188      0.972502      5.366541
  H     -10.332969      0.614646      3.783774
  H     -11.352831      0.648104      5.239099
  H     -10.186786     -1.366678      6.142669
  H     -10.864278     -1.736451      4.552894
  H      -7.939557     -0.978329      5.114185
  H      -8.634383     -1.236246      3.497357
  H      -9.484815     -3.496061      6.369741
  H      -7.861368     -2.813827      6.644644
  H      -6.790854     -4.859662      6.268959
  H      -8.346241     -5.495191      6.814669
  H      -7.723687     -6.639145      4.713532
  H      -9.068680     -5.552244      4.350881
  H      -7.728043     -6.208466      2.022051
  H      -9.908697     -5.370238      2.145819
  H      -9.364288     -3.742838      2.565514
  H      -9.266494     -5.056422     -0.212298
  H     -10.000616     -3.493698      0.208185
  H      -7.778057     -2.539802      0.720573
  H      -7.497917     -3.417396     -0.795367
  H      -5.963660     -3.978393      1.425215
  H      -6.483115     -5.276836      0.358661
  H      -6.355193     -3.018477      4.506514
  H      -7.195704     -2.755681      2.977647
  H      -1.307319    -10.958586      9.542002
  H       0.024280    -10.168659     10.413504
  H       0.071582    -10.296532      8.641863
  H      -1.958690     -8.626926     10.259635
  H      -0.582684     -7.961764      9.374043
  H      -1.486636     -8.874133      7.229053
  H      -2.873717     -9.558478      8.087026
  H      -3.883127     -7.700867      9.761292
  H      -4.901445     -7.972536      8.328293
  H      -3.977032     -5.339353      9.568304
  H      -5.593899     -5.830465      9.075366
  H      -4.904671     -5.755696      6.679075
  H      -4.724826     -4.175603      7.434369
  H      -2.673658     -3.116430      6.545393
  H      -1.999497     -3.945377      9.409564
  H      -3.336203     -2.906431      8.886256
  H      -1.851135     -1.070887      8.476879
  H      -0.798062     -1.927059      9.602983
  H       0.717335     -2.175500      7.758551
  H      -0.528063     -1.593178      6.646246
  H      -0.133082     -4.460414      7.620302
  H      -0.379982     -3.898960      5.950826
  H      -1.897494     -5.860042      8.787910
  H      -1.132469     -6.523434      7.366206
  N      -4.373885     -3.089693      5.076019
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.733283256021
  N      -3.028720     -3.652796      2.607594
  C      -2.863291     -4.552902      1.455909
  C      -2.372519     -5.929355      1.882515
  N      -3.252130     -6.481880      2.910628
  C      -4.509286     -7.046183      2.413940
  C      -5.607351     -6.767266      3.430329
  N      -5.744714     -5.321432      3.691937
  Mo     -3.988086     -4.451400      4.183479
  N      -2.854224     -5.475485      5.496206
  C      -1.896001     -6.433937      4.940495
  C      -2.569131     -7.315702      3.898958
  H      -1.496481     -7.107150      5.707525
  H      -1.022834     -5.915950      4.496575
  H      -3.321186     -7.931394      4.412280
  H      -1.837697     -7.997622      3.420783
  H      -6.544783     -7.199782      3.054845
  H      -5.383953     -7.308711      4.369158
  H      -4.763511     -6.544615      1.470190
  H      -4.416504     -8.131969      2.211690
  H      -2.139430     -4.162783      0.731202
  H      -3.811688     -4.650216      0.897668
  H      -1.367832     -5.830901      2.318689
  H      -2.295202     -6.602580      1.004558
  C      -1.695684     -0.716267     -3.247453
  C      -2.041088     -0.603931     -1.763977
  C      -2.801862     -1.845186     -1.268348
  N      -3.199457     -1.879935      0.134039
  C      -4.215290     -0.898451      0.497286
  C      -4.707212     -1.161040      1.915718
  C      -3.544225     -1.203461      2.900957
  C      -2.485394     -2.250601      2.496423
  C      -1.262882     -2.169577      3.456845
  C      -0.636571     -0.765629      3.680966
  C       0.870705     -1.015846      3.825082
  C       1.126707     -2.146414      2.823743
  C      -0.071182     -3.083743      3.039986
  C      -2.072889     -1.866430      1.058460
  C     -10.374810      0.374436      4.768753
  C     -10.123578     -1.116082      4.991037
  C      -8.736271     -1.535058      4.509233
  N      -8.501402     -2.972193      4.567799
  C      -8.516321     -3.485184      5.941670
  C      -7.934195     -4.907459      5.990816
  C      -8.055870     -5.576772      4.625790
  C      -7.162729     -4.842218      3.592287
  C      -7.684658     -5.109413      2.141891
  C      -9.125823     -4.602284      1.860778
  C      -9.110958     -4.161682      0.391904
  C      -7.728219     -3.518982      0.241986
  C      -6.806492     -4.464281      1.028979
  C      -7.242890     -3.328180      3.903193
  C      -0.549044    -10.102450      9.554838
  C      -1.276927     -8.767516      9.410348
  C      -2.110008     -8.713245      8.118474
  N      -2.877714     -7.500376      7.871482
  C      -4.050881     -7.352438      8.745853
  C      -4.489568     -5.885718      8.822006
  C      -4.305928     -5.198278      7.472899
  C      -2.823710     -5.195060      6.975894
  C      -2.160780     -3.818349      7.224311
  C      -2.266268     -3.200694      8.632193
  C      -1.229821     -2.048589      8.631619
  C      -0.308607     -2.304285      7.407847
  C      -0.656550     -3.723057      6.937139
  C      -2.084876     -6.280475      7.788358
  H      -1.147604      0.166786     -3.605720
  H      -2.605604     -0.816094     -3.859579
  H      -1.068735     -1.600544     -3.442281
  H      -2.649465      0.298334     -1.590885
  H      -1.117183     -0.476966     -1.176628
  H      -3.716453     -1.967102     -1.874994
  H      -2.177137     -2.737960     -1.457427
  H      -3.824615      0.144901      0.439635
  H      -5.042471     -0.977159     -0.226654
  H      -5.427712     -0.382009      2.210138
  H      -5.236520     -2.124147      1.943830
  H      -3.050272     -0.218166      2.919750
  H      -3.901263     -1.414157      3.916928
  H      -1.656376     -2.522111      4.421848
  H      -0.811045     -0.113547      2.811302
  H      -1.072515     -0.257650      4.552589
  H       1.476202     -0.116573      3.639459
  H       1.100631     -1.366690      4.844871
  H       1.109765     -1.739024      1.798608
  H       2.096062     -2.646718      2.963299
  H       0.156688     -3.792489      3.849977
  H      -0.296239     -3.690893      2.153282
  H      -1.287151     -2.525293      0.659595
  H      -1.609626     -0.859503      1.123115
  H      -9.629582      0.986033      5.300297
  H     -10.314425      0.632847      3.700207
  H     -11.369400      0.672029      5.130023
  H     -10.238349     -1.349831      6.061142
  H     -10.877977     -1.715213      4.454744
  H      -7.963806     -0.975601      5.090592
  H      -8.618734     -1.225804      3.456191
  H      -9.557213     -3.486529      6.300099
  H      -7.937201     -2.816180      6.619231
  H      -6.870688     -4.867319      6.265935
  H      -8.443627     -5.494197      6.769364
  H      -7.773244     -6.637247      4.682388
  H      -9.102037     -5.541842      4.287565
  H      -7.695152     -6.198909      1.986257
  H      -9.882802     -5.372240      2.066767
  H      -9.355859     -3.745018      2.509852
  H      -9.186703     -5.038586     -0.273871
  H      -9.939708     -3.483295      0.140176
  H      -7.735664     -2.520678      0.711866
  H      -7.414679     -3.385226     -0.803726
  H      -5.929821     -3.953643      1.449221
  H      -6.415906     -5.247052      0.360508
  H      -6.376953     -3.023431      4.515512
  H      -7.180231     -2.754696      2.967603
  H      -1.262777    -10.939919      9.595910
  H       0.059725    -10.137113     10.469522
  H       0.121650    -10.282878      8.700092
  H      -1.927720     -8.603229     10.284370
  H      -0.546063     -7.942536      9.404793
  H      -1.429999     -8.868130      7.259817
  H      -2.816683     -9.561823      8.110030
  H      -3.851599     -7.726955      9.771185
  H      -4.868491     -7.970377      8.333034
  H      -3.917503     -5.358395      9.600354
  H      -5.545093     -5.838566      9.129862
  H      -4.899351     -5.744148      6.725091
  H      -4.694815     -4.171556      7.488699
  H      -2.675314     -3.127104      6.535759
  H      -1.994423     -3.940087      9.402141
  H      -3.282254     -2.852038      8.862768
  H      -1.724318     -1.070427      8.548848
  H      -0.657895     -2.035056      9.570434
  H       0.757635     -2.178933      7.644307
  H      -0.546951     -1.590058      6.605002
  H      -0.102981     -4.466277      7.536050
  H      -0.409420     -3.896090      5.880614
  H      -1.851313     -5.855621      8.785142
  H      -1.107335     -6.519893      7.352704
  N      -4.383298     -3.102962      5.103786
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.732845820899
  N      -3.005313     -3.623402      2.620121
  C      -2.839671     -4.523536      1.468587
  C      -2.339874     -5.896970      1.892916
  N      -3.217045     -6.454406      2.920138
  C      -4.474694     -7.017265      2.424200
  C      -5.570023     -6.744960      3.445344
  N      -5.708624     -5.300997      3.717199
  Mo     -3.952104     -4.426580      4.201183
  N      -2.806656     -5.450174      5.503954
  C      -1.853603     -6.411341      4.944919
  C      -2.531891     -7.290176      3.904683
  H      -1.455035     -7.086769      5.711006
  H      -0.979510     -5.896146      4.499896
  H      -3.283133     -7.905872      4.419367
  H      -1.802843     -7.972465      3.423366
  H      -6.508587     -7.175317      3.069550
  H      -5.344678     -7.292940      4.379968
  H      -4.732463     -6.510654      1.484042
  H      -4.381052     -8.101712      2.215242
  H      -2.121749     -4.129455      0.739829
  H      -3.790613     -4.626238      0.915675
  H      -1.335590     -5.793518      2.328938
  H      -2.258558     -6.569060      1.014412
  C      -1.692573     -0.777412     -3.281993
  C      -2.072532     -0.644213     -1.808783
  C      -2.785081     -1.906738     -1.295383
  N      -3.206114     -1.925308      0.100477
  C      -4.269888     -0.980644      0.421423
  C      -4.774374     -1.228317      1.838029
  C      -3.627323     -1.192615      2.842359
  C      -2.518438     -2.203417      2.482815
  C      -1.316678     -2.044811      3.459216
  C      -0.704108     -0.623400      3.592178
  C       0.801546     -0.849740      3.784654
  C       1.086000     -2.051563      2.878342
  C      -0.110632     -2.978840      3.139438
  C      -2.097729     -1.838977      1.042556
  C     -10.338765      0.407740      4.731478
  C     -10.080050     -1.076594      4.984247
  C      -8.698742     -1.502988      4.491925
  N      -8.458954     -2.937985      4.578447
  C      -8.451996     -3.420748      5.963428
  C      -7.866392     -4.840628      6.034960
  C      -8.007219     -5.538639      4.686451
  C      -7.128185     -4.825498      3.626344
  C      -7.664473     -5.127581      2.188935
  C      -9.111042     -4.633638      1.913396
  C      -9.116043     -4.233580      0.432880
  C      -7.739359     -3.586734      0.249022
  C      -6.801883     -4.503201      1.051755
  C      -7.209307     -3.304860      3.903152
  C      -0.667355    -10.231270      9.464677
  C      -1.362858     -8.876061      9.353397
  C      -2.176010     -8.762179      8.052726
  N      -2.911871     -7.524318      7.832656
  C      -4.085812     -7.368535      8.704540
  C      -4.496681     -5.894357      8.798654
  C      -4.285661     -5.192558      7.461305
  C      -2.796287     -5.203043      6.989259
  C      -2.113471     -3.845773      7.281018
  C      -2.227123     -3.256909      8.698082
  C      -1.217684     -2.082675      8.699914
  C      -0.239776     -2.363862      7.523405
  C      -0.601986     -3.770778      7.024217
  C      -2.090301     -6.321275      7.786336
  H      -1.179913      0.121512     -3.653027
  H      -2.584178     -0.936530     -3.908289
  H      -1.020071     -1.634904     -3.441476
  H      -2.725013      0.232941     -1.670701
  H      -1.167409     -0.459427     -1.207730
  H      -3.681559     -2.085420     -1.914823
  H      -2.117046     -2.774196     -1.451426
  H      -3.923730      0.077022      0.343090
  H      -5.080241     -1.113236     -0.313578
  H      -5.534375     -0.475618      2.099857
  H      -5.260528     -2.213542      1.883128
  H      -3.176076     -0.187060      2.840621
  H      -3.992195     -1.390574      3.858051
  H      -1.729683     -2.327157      4.438730
  H      -0.865215     -0.038511      2.673335
  H      -1.161397     -0.056043      4.414906
  H       1.404663      0.037577      3.542595
  H       1.012597     -1.119142      4.833050
  H       1.089723     -1.723874      1.824882
  H       2.054897     -2.532459      3.076823
  H       0.103341     -3.621443      4.006480
  H      -0.311755     -3.654503      2.297512
  H      -1.278105     -2.473682      0.674236
  H      -1.678573     -0.811648      1.088042
  H      -9.587642      1.033280      5.237908
  H     -10.294667      0.641805      3.656541
  H     -11.328804      0.711171      5.100296
  H     -10.178451     -1.285702      6.061000
  H     -10.840585     -1.689815      4.473146
  H      -7.919657     -0.929130      5.049956
  H      -8.596741     -1.216339      3.430891
  H      -9.487257     -3.416006      6.337611
  H      -7.864177     -2.736114      6.617595
  H      -6.798771     -4.793091      6.293403
  H      -8.363383     -5.411285      6.833250
  H      -7.723858     -6.597542      4.761441
  H      -9.057806     -5.510698      4.361803
  H      -7.670765     -6.220590      2.057798
  H      -9.862274     -5.400274      2.150143
  H      -9.334926     -3.759147      2.541626
  H      -9.193986     -5.129152     -0.207284
  H      -9.952135     -3.567732      0.172126
  H      -7.748602     -2.575619      0.690824
  H      -7.439007     -3.480450     -0.803739
  H      -5.925954     -3.973874      1.450045
  H      -6.410480     -5.299484      0.399884
  H      -6.335186     -2.982225      4.494246
  H      -7.163754     -2.752847      2.953701
  H      -1.400344    -11.052920      9.469734
  H      -0.072589    -10.308497     10.385959
  H       0.011326    -10.400324      8.613893
  H      -2.022116     -8.725249     10.223504
  H      -0.613844     -8.068147      9.384150
  H      -1.487260     -8.907127      7.199372
  H      -2.901826     -9.593267      8.007870
  H      -3.898370     -7.760873      9.725724
  H      -4.912348     -7.965395      8.279407
  H      -3.920431     -5.389543      9.588925
  H      -5.553722     -5.830028      9.097936
  H      -4.874374     -5.720527      6.696563
  H      -4.660280     -4.160564      7.484441
  H      -2.603931     -3.128953      6.600378
  H      -1.921202     -4.002049      9.450916
  H      -3.248519     -2.940742      8.949613
  H      -1.731770     -1.122254      8.551761
  H      -0.694031     -2.015686      9.664217
  H       0.816090     -2.270314      7.814485
  H      -0.414109     -1.639722      6.713932
  H      -0.074411     -4.534204      7.621254
  H      -0.337842     -3.931376      5.970334
  H      -1.860846     -5.924221      8.794984
  H      -1.112328     -6.572161      7.357324
  N      -4.346448     -3.081576      5.126921
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.733197780956
  N      -3.021165     -3.627426      2.596896
  C      -2.855311     -4.529197      1.446829
  C      -2.355477     -5.902404      1.873386
  N      -3.228817     -6.457609      2.905210
  C      -4.486060     -7.026757      2.414139
  C      -5.579837     -6.752133      3.436351
  N      -5.722415     -5.306762      3.697888
  Mo     -3.966786     -4.429507      4.180273
  N      -2.823380     -5.449604      5.488577
  C      -1.864853     -6.406394      4.930200
  C      -2.538987     -7.289239      3.890497
  H      -1.461660     -7.078931      5.695683
  H      -0.993571     -5.887056      4.484244
  H      -3.286976     -7.907949      4.406154
  H      -1.807033     -7.968380      3.409091
  H      -6.517407     -7.189163      3.066244
  H      -5.349350     -7.292298      4.374183
  H      -4.746985     -6.525881      1.471822
  H      -4.389665     -8.112060      2.210968
  H      -2.136663     -4.136629      0.717980
  H      -3.805717     -4.632366      0.893080
  H      -1.349814     -5.797777      2.305847
  H      -2.277402     -6.576634      0.996256
  C      -1.648221     -0.772128     -3.287193
  C      -2.018566     -0.639343     -1.811478
  C      -2.768511     -1.883058     -1.305718
  N      -3.187233     -1.899275      0.090931
  C      -4.222339     -0.926550      0.421095
  C      -4.732331     -1.171955      1.836153
  C      -3.584649     -1.180705      2.840494
  C      -2.502544     -2.216630      2.470017
  C      -1.295081     -2.093369      3.444619
  C      -0.692357     -0.674618      3.638071
  C       0.815784     -0.898344      3.811945
  C       1.103604     -2.052412      2.846612
  C      -0.084115     -3.000706      3.070216
  C      -2.075311     -1.851745      1.031598
  C     -10.364289      0.377697      4.787767
  C     -10.093846     -1.105575      5.034460
  C      -8.718196     -1.524113      4.520044
  N      -8.469784     -2.957840      4.601686
  C      -8.439191     -3.441563      5.985823
  C      -7.845820     -4.858646      6.046350
  C      -8.004493     -5.556265      4.699478
  C      -7.145172     -4.838149      3.626664
  C      -7.703220     -5.140403      2.197225
  C      -9.132542     -4.596809      1.925253
  C      -9.131929     -4.206846      0.441927
  C      -7.731552     -3.616987      0.244279
  C      -6.826574     -4.566410      1.045273
  C      -7.228480     -3.318333      3.907882
  C      -0.636356    -10.172833      9.499341
  C      -1.342934     -8.825603      9.365449
  C      -2.156329     -8.738820      8.062836
  N      -2.907820     -7.513308      7.827354
  C      -4.093020     -7.370228      8.685819
  C      -4.520664     -5.900846      8.776939
  C      -4.307031     -5.193111      7.442530
  C      -2.815810     -5.194370      6.973552
  C      -2.144568     -3.828912      7.258738
  C      -2.285590     -3.226696      8.669478
  C      -1.242526     -2.082137      8.709512
  C      -0.271228     -2.347694      7.526853
  C      -0.630354     -3.751574      7.019896
  C      -2.102886     -6.299468      7.783004
  H      -1.108452      0.113151     -3.652572
  H      -2.546596     -0.897397     -3.911556
  H      -1.004145     -1.649366     -3.456426
  H      -2.642780      0.256592     -1.663559
  H      -1.105860     -0.487993     -1.212500
  H      -3.671449     -2.029302     -1.924285
  H      -2.127970     -2.769613     -1.469628
  H      -3.845860      0.121282      0.350809
  H      -5.037365     -1.029311     -0.313591
  H      -5.469076     -0.399223      2.105805
  H      -5.247747     -2.142255      1.871451
  H      -3.106306     -0.187534      2.851503
  H      -3.955160     -1.380594      3.853664
  H      -1.697659     -2.424746      4.413324
  H      -0.862946     -0.049726      2.747829
  H      -1.148900     -0.148500      4.488157
  H       1.411109      0.004334      3.610699
  H       1.034413     -1.217404      4.844581
  H       1.097945     -1.674199      1.810232
  H       2.077520     -2.534508      3.015635
  H       0.141588     -3.683846      3.902550
  H      -0.286788     -3.635198      2.197362
  H      -1.273819     -2.505654      0.656537
  H      -1.628346     -0.836759      1.085132
  H      -9.608552      1.006545      5.283152
  H     -10.338320      0.613385      3.712577
  H     -11.349999      0.675479      5.172486
  H     -10.174341     -1.316595      6.112383
  H     -10.859045     -1.722195      4.534501
  H      -7.933373     -0.946496      5.066034
  H      -8.634732     -1.236211      3.457725
  H      -9.468492     -3.441846      6.376215
  H      -7.844264     -2.754766      6.631249
  H      -6.774424     -4.805606      6.287353
  H      -8.326763     -5.432565      6.852090
  H      -7.714927     -6.614016      4.769161
  H      -9.060095     -5.532910      4.391333
  H      -7.751900     -6.233999      2.082485
  H      -9.909828     -5.333609      2.172434
  H      -9.321156     -3.709820      2.547584
  H      -9.250170     -5.102749     -0.191693
  H      -9.942462     -3.509649      0.182482
  H      -7.696198     -2.604151      0.680954
  H      -7.434273     -3.528072     -0.810721
  H      -5.924454     -4.072462      1.429349
  H      -6.477236     -5.384986      0.397208
  H      -6.347453     -2.993809      4.487813
  H      -7.197724     -2.764142      2.959238
  H      -1.362385    -11.000424      9.518422
  H      -0.040277    -10.229882     10.421281
  H       0.043391    -10.350012      8.651054
  H      -2.004416     -8.664767     10.232005
  H      -0.600671     -8.010984      9.383406
  H      -1.465835     -8.885447      7.211140
  H      -2.872109     -9.579096      8.028527
  H      -3.912820     -7.761126      9.708718
  H      -4.908326     -7.976546      8.251814
  H      -3.957357     -5.391334      9.573329
  H      -5.580877     -5.849086      9.067297
  H      -4.891194     -5.721743      6.675030
  H      -4.687501     -4.163375      7.467507
  H      -2.628715     -3.123335      6.562623
  H      -2.038086     -3.976180      9.438215
  H      -3.304990     -2.873820      8.877279
  H      -1.727809     -1.101755      8.601222
  H      -0.712512     -2.068067      9.672783
  H       0.785340     -2.253487      7.815460
  H      -0.450848     -1.617265      6.723514
  H      -0.108053     -4.515362      7.620970
  H      -0.353973     -3.910994      5.968627
  H      -1.888037     -5.893622      8.791846
  H      -1.117748     -6.539240      7.365394
  N      -4.362721     -3.082175      5.101987
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.732273000226
  N      -2.998729     -3.691452      2.578200
  C      -2.820112     -4.593800      1.430136
  C      -2.350577     -5.974991      1.866873
  N      -3.249624     -6.516115      2.884514
  C      -4.503357     -7.074451      2.370997
  C      -5.615461     -6.783418      3.368843
  N      -5.747970     -5.335766      3.621952
  Mo     -3.993102     -4.478332      4.137840
  N      -2.890605     -5.504985      5.475352
  C      -1.925617     -6.464715      4.932347
  C      -2.586031     -7.350787      3.885908
  H      -1.529388     -7.133723      5.703528
  H      -1.049540     -5.946303      4.494280
  H      -3.348372     -7.960444      4.390980
  H      -1.850973     -8.037495      3.420534
  H      -6.548860     -7.212704      2.980483
  H      -5.408816     -7.320400      4.313919
  H      -4.738136     -6.577004      1.420345
  H      -4.415820     -8.162215      2.177091
  H      -2.078713     -4.210850      0.719938
  H      -3.757394     -4.682409      0.852157
  H      -1.351487     -5.885743      2.317226
  H      -2.269096     -6.650665      0.991228
  C      -1.639770     -0.708298     -3.249701
  C      -1.979075     -0.607182     -1.763900
  C      -2.755876     -1.843216     -1.280102
  N      -3.153061     -1.887534      0.122187
  C      -4.158662     -0.899338      0.496456
  C      -4.654919     -1.174469      1.911031
  C      -3.493573     -1.240676      2.895971
  C      -2.443160     -2.292394      2.481105
  C      -1.222252     -2.230435      3.446170
  C      -0.605359     -0.828892      3.709316
  C       0.904486     -1.071030      3.837765
  C       1.163449     -2.169659      2.802240
  C      -0.024307     -3.123342      3.001704
  C      -2.026298     -1.897053      1.047205
  C     -10.364101      0.308663      4.973488
  C     -10.116499     -1.191617      5.122210
  C      -8.731132     -1.590191      4.617967
  N      -8.499810     -3.028980      4.608852
  C      -8.513645     -3.605065      5.957482
  C      -7.932528     -5.028641      5.940269
  C      -8.055761     -5.635416      4.546202
  C      -7.166775     -4.853969      3.543860
  C      -7.697315     -5.052921      2.084416
  C      -9.155196     -4.571746      1.844722
  C      -9.168424     -4.044092      0.405095
  C      -7.805054     -3.356110      0.281367
  C      -6.850496     -4.321207      1.001880
  C      -7.242004     -3.356624      3.928209
  C      -0.515830     -9.996343      9.634495
  C      -1.259895     -8.673157      9.465018
  C      -2.121619     -8.667398      8.190909
  N      -2.900371     -7.467952      7.917402
  C      -4.065857     -7.302992      8.797715
  C      -4.529805     -5.841612      8.814827
  C      -4.347923     -5.199904      7.442726
  C      -2.863531     -5.191551      6.949834
  C      -2.215171     -3.800992      7.165035
  C      -2.330028     -3.151571      8.556995
  C      -1.342019     -1.961668      8.507520
  C      -0.376281     -2.264414      7.327266
  C      -0.708242     -3.700707      6.896549
  C      -2.117828     -6.245213      7.797780
  H      -1.079472      0.170270     -3.599931
  H      -2.553230     -0.786854     -3.859800
  H      -1.028315     -1.600572     -3.456845
  H      -2.574776      0.301155     -1.579215
  H      -1.052063     -0.500375     -1.177462
  H      -3.673397     -1.946143     -1.885908
  H      -2.143204     -2.742205     -1.478614
  H      -3.756583      0.140189      0.452552
  H      -4.985218     -0.961257     -0.229820
  H      -5.366258     -0.390428      2.214470
  H      -5.194605     -2.131908      1.926872
  H      -2.991943     -0.259247      2.928178
  H      -3.851903     -1.460815      3.909573
  H      -1.613926     -2.613470      4.400462
  H      -0.789116     -0.152426      2.860634
  H      -1.040852     -0.350773      4.597841
  H       1.501654     -0.161594      3.675748
  H       1.143376     -1.450488      4.844974
  H       1.133803     -1.733176      1.789456
  H       2.138480     -2.664565      2.919613
  H       0.214403     -3.848251      3.794248
  H      -0.248968     -3.710499      2.101856
  H      -1.246670     -2.559523      0.641490
  H      -1.552821     -0.895802      1.122563
  H      -9.616648      0.891612      5.533330
  H     -10.304277      0.618664      3.918718
  H     -11.357579      0.590466      5.350182
  H     -10.230087     -1.477504      6.179807
  H     -10.873181     -1.762091      4.558546
  H      -7.955943     -1.060415      5.222992
  H      -8.615729     -1.232565      3.580155
  H      -9.554266     -3.622254      6.316501
  H      -7.932929     -2.968240      6.663896
  H      -6.868830     -5.002011      6.215394
  H      -8.441294     -5.650086      6.691796
  H      -7.771141     -6.697098      4.554186
  H      -9.103064     -5.586873      4.212756
  H      -7.679809     -6.131618      1.867778
  H      -9.887550     -5.374915      2.010004
  H      -9.406466     -3.763558      2.546203
  H      -9.227887     -4.880877     -0.311934
  H     -10.017434     -3.374151      0.202957
  H      -7.833094     -2.387957      0.809506
  H      -7.505546     -3.152194     -0.757052
  H      -5.983031     -3.812805      1.443262
  H      -6.446422     -5.052635      0.285099
  H      -6.376275     -3.087074      4.557348
  H      -7.173811     -2.737591      3.022534
  H      -1.220095    -10.838933      9.716163
  H       0.113455     -9.998295     10.535800
  H       0.136776    -10.195901      8.770082
  H      -1.891650     -8.486883     10.348282
  H      -0.536505     -7.842726      9.416800
  H      -1.460215     -8.849068      7.323090
  H      -2.824688     -9.518365      8.228900
  H      -3.848799     -7.628608      9.835868
  H      -4.874843     -7.953744      8.419388
  H      -3.974919     -5.275343      9.577741
  H      -5.588492     -5.801169      9.112629
  H      -4.929930     -5.780357      6.712743
  H      -4.751961     -4.179194      7.421960
  H      -2.730589     -3.130580      6.457163
  H      -2.024971     -3.864212      9.338792
  H      -3.355110     -2.830531      8.788785
  H      -1.877466     -1.018036      8.332173
  H      -0.800666     -1.845073      9.456615
  H       0.680773     -2.136960      7.600316
  H      -0.579188     -1.577558      6.491456
  H      -0.160282     -4.419350      7.529019
  H      -0.435463     -3.902788      5.850219
  H      -1.894127     -5.787197      8.783105
  H      -1.136305     -6.488526      7.376052
  N      -4.394306     -3.123376      5.046324
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.733323628513
  N      -3.024508     -3.640810      2.600936
  C      -2.856998     -4.543513      1.451811
  C      -2.358185     -5.916239      1.881336
  N      -3.232024     -6.469368      2.913919
  C      -4.487903     -7.040912      2.422226
  C      -5.585437     -6.764289      3.439978
  N      -5.728705     -5.318832      3.700688
  Mo     -3.974142     -4.439604      4.183182
  N      -2.831784     -5.455577      5.495783
  C      -1.869993     -6.409199      4.938154
  C      -2.541800     -7.297905      3.901794
  H      -1.460377     -7.076922      5.704665
  H      -1.002686     -5.886381      4.488346
  H      -3.289121     -7.915833      4.419317
  H      -1.808749     -7.977229      3.422503
  H      -6.521612     -7.200922      3.065772
  H      -5.358779     -7.303824      4.379124
  H      -4.745926     -6.544076      1.477118
  H      -4.390662     -8.126975      2.223647
  H      -2.136666     -4.151722      0.724401
  H      -3.805888     -4.647334      0.895549
  H      -1.352794     -5.811213      2.314291
  H      -2.280382     -6.591872      1.005313
  C      -1.696169     -0.737829     -3.271364
  C      -2.040594     -0.616573     -1.788345
  C      -2.802956     -1.853958     -1.285487
  N      -3.201543     -1.879747      0.116856
  C      -4.217530     -0.895910      0.473061
  C      -4.712365     -1.151542      1.891677
  C      -3.551454     -1.189536      2.879342
  C      -2.488730     -2.235820      2.482329
  C      -1.267807     -2.141302      3.443689
  C      -0.648028     -0.732185      3.653858
  C       0.860382     -0.973503      3.799398
  C       1.121251     -2.112832      2.809201
  C      -0.071464     -3.053939      3.036835
  C      -2.075764     -1.860231      1.042301
  C     -10.389040      0.355508      4.769532
  C     -10.130590     -1.133214      4.995533
  C      -8.740701     -1.546322      4.516096
  N      -8.498462     -2.982054      4.578372
  C      -8.510395     -3.491128      5.953748
  C      -7.918479     -4.909287      6.007468
  C      -8.035981     -5.584448      4.644925
  C      -7.149906     -4.847156      3.607054
  C      -7.676037     -5.121331      2.159524
  C      -9.121852     -4.624795      1.883008
  C      -9.114724     -4.179429      0.415451
  C      -7.735579     -3.529839      0.261942
  C      -6.806798     -4.473879      1.041728
  C      -7.237264     -3.333036      3.916108
  C      -0.623279    -10.152614      9.512464
  C      -1.324621     -8.801999      9.383581
  C      -2.167997     -8.721999      8.099763
  N      -2.911538     -7.491626      7.865735
  C      -4.075872     -7.325000      8.747801
  C      -4.499102     -5.852719      8.811568
  C      -4.297223     -5.175097      7.460060
  C      -2.810259     -5.185276      6.977836
  C      -2.130297     -3.820291      7.246308
  C      -2.248387     -3.211176      8.655075
  C      -1.235949     -2.040325      8.648547
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  C      -0.617452     -3.750626      6.998664
  C      -2.095227     -6.286957      7.790096
  H      -1.146797      0.142259     -3.634900
  H      -2.606650     -0.839430     -3.882396
  H      -1.071142     -1.624446     -3.461683
  H      -2.647710      0.287420     -1.620007
  H      -1.116256     -0.487798     -1.202076
  H      -3.717621     -1.978300     -1.891532
  H      -2.179239     -2.748623     -1.468821
  H      -3.826148      0.146909      0.411162
  H      -5.043192     -0.977840     -0.252275
  H      -5.432739     -0.370406      2.180825
  H      -5.242629     -2.113913      1.922744
  H      -3.059645     -0.203030      2.895869
  H      -3.909778     -1.396686      3.895512
  H      -1.661146     -2.486189      4.411346
  H      -0.825941     -0.089395      2.778045
  H      -1.086059     -0.217485      4.520444
  H       1.461283     -0.073057      3.604721
  H       1.092444     -1.313288      4.822409
  H       1.100848     -1.716149      1.779932
  H       2.093400     -2.606545      2.952720
  H       0.160362     -3.751389      3.855556
  H      -0.293997     -3.672670      2.157597
  H      -1.289157     -2.521186      0.648304
  H      -1.613118     -0.852673      1.100936
  H      -9.647563      0.972054      5.300608
  H     -10.328567      0.611740      3.700465
  H     -11.385597      0.648891      5.128839
  H     -10.245347     -1.365130      6.066067
  H     -10.881358     -1.737473      4.459883
  H      -7.971653     -0.981572      5.096872
  H      -8.623754     -1.238930      3.462458
  H      -9.551344     -3.498405      6.311937
  H      -7.936007     -2.816061      6.629346
  H      -6.855237     -4.860876      6.281861
  H      -8.423452     -5.496794      6.788316
  H      -7.745724     -6.642563      4.705256
  H      -9.082758     -5.558722      4.307871
  H      -7.679611     -6.211530      2.007352
  H      -9.872109     -5.401527      2.088491
  H      -9.358064     -3.771954      2.535679
  H      -9.188889     -5.054454     -0.252925
  H      -9.947624     -3.504075      0.169254
  H      -7.745145     -2.533277      0.735359
  H      -7.426417     -3.390889     -0.784321
  H      -5.928940     -3.961811      1.457264
  H      -6.418127     -5.254848      0.370072
  H      -6.374146     -3.024414      4.530317
  H      -7.174273     -2.759451      2.980607
  H      -1.353711    -10.975513      9.554863
  H      -0.006384    -10.206289     10.420761
  H       0.035031    -10.340780      8.649780
  H      -1.963599     -8.629794     10.264640
  H      -0.576578     -7.992445      9.376582
  H      -1.499535     -8.886837      7.233996
  H      -2.893440     -9.554699      8.093393
  H      -3.872407     -7.690541      9.775693
  H      -4.901181     -7.940389      8.346847
  H      -3.927501     -5.326690      9.591060
  H      -5.556328     -5.791628      9.110932
  H      -4.886999     -5.721179      6.709552
  H      -4.678623     -4.145491      7.466164
  H      -2.618747     -3.115073      6.552911
  H      -1.956797     -3.949801      9.418869
  H      -3.269650     -2.882525      8.891763
  H      -1.748088     -1.081535      8.485186
  H      -0.713452     -1.959365      9.612092
  H       0.800592     -2.247959      7.777845
  H      -0.418579     -1.622156      6.661173
  H      -0.095940     -4.505060      7.611884
  H      -0.341616     -3.926851      5.949476
  H      -1.859813     -5.869885      8.790001
  H      -1.119921     -6.542619      7.359250
  N      -4.372527     -3.090268      5.101061
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.732941043023
  N      -2.997343     -3.636379      2.587094
  C      -2.824753     -4.539622      1.439198
  C      -2.339073     -5.916182      1.870598
  N      -3.229074     -6.465657      2.891113
  C      -4.485638     -7.022068      2.383772
  C      -5.588327     -6.740609      3.394533
  N      -5.721609     -5.295018      3.661246
  Mo     -3.962730     -4.433751      4.161285
  N      -2.843369     -5.466524      5.480282
  C      -1.886908     -6.431291      4.931972
  C      -2.558237     -7.305323      3.882838
  H      -1.500459     -7.109428      5.701519
  H      -1.005256     -5.919938      4.497693
  H      -3.318082     -7.917551      4.388798
  H      -1.827600     -7.990924      3.408629
  H      -6.525801     -7.167337      3.012058
  H      -5.373979     -7.287267      4.332509
  H      -4.731401     -6.516168      1.440022
  H      -4.396139     -8.107470      2.178256
  H      -2.095710     -4.152592      0.717864
  H      -3.770056     -4.635927      0.875640
  H      -1.338001     -5.818700      2.315124
  H      -2.254971     -6.590544      0.994092
  C      -1.579837     -0.827804     -3.305776
  C      -1.976965     -0.684372     -1.838071
  C      -2.705568     -1.938594     -1.327255
  N      -3.145951     -1.945923      0.062751
  C      -4.206044     -0.990819      0.364094
  C      -4.731637     -1.226193      1.775354
  C      -3.598774     -1.199653      2.796439
  C      -2.494279     -2.220970      2.454333
  C      -1.305089     -2.070837      3.447637
  C      -0.718418     -0.644007      3.629461
  C       0.786480     -0.852973      3.844921
  C       1.107141     -2.020143      2.906128
  C      -0.078981     -2.974083      3.114166
  C      -2.050562     -1.861979      1.019604
  C     -10.319801      0.390006      4.904415
  C     -10.050326     -1.097341      5.126316
  C      -8.686726     -1.514038      4.579349
  N      -8.442840     -2.949716      4.636466
  C      -8.389601     -3.452836      6.013085
  C      -7.804841     -4.874319      6.043123
  C      -7.990656     -5.550416      4.688825
  C      -7.143110     -4.822234      3.613420
  C      -7.717955     -5.107960      2.187303
  C      -9.158773     -4.580830      1.944417
  C      -9.184638     -4.164678      0.468265
  C      -7.795480     -3.552428      0.260592
  C      -6.866037     -4.502092      1.032994
  C      -7.216413     -3.305684      3.914383
  C      -0.592465    -10.134906      9.535190
  C      -1.328340     -8.805455      9.383968
  C      -2.110713     -8.736469      8.061541
  N      -2.888028     -7.529810      7.811263
  C      -4.092703     -7.416044      8.647477
  C      -4.543423     -5.955007      8.754884
  C      -4.335759     -5.228052      7.429983
  C      -2.843866     -5.207148      6.963376
  C      -2.199891     -3.827358      7.241518
  C      -2.345826     -3.224161      8.652482
  C      -1.305215     -2.077837      8.699734
  C      -0.346139     -2.314624      7.502249
  C      -0.690669     -3.717668      6.982757
  C      -2.111750     -6.297211      7.775907
  H      -1.055295      0.065201     -3.674514
  H      -2.464652     -0.982925     -3.942609
  H      -0.912151     -1.691318     -3.452610
  H      -2.624204      0.198536     -1.712229
  H      -1.077721     -0.503271     -1.227122
  H      -3.594580     -2.114506     -1.958119
  H      -2.041977     -2.811905     -1.468969
  H      -3.850567      0.063605      0.283310
  H      -5.008380     -1.121066     -0.380112
  H      -5.487169     -0.464506      2.023570
  H      -5.228708     -2.205926      1.816573
  H      -3.137975     -0.198412      2.800872
  H      -3.981206     -1.393024      3.806571
  H      -1.722906     -2.388773      4.414332
  H      -0.871381     -0.037195      2.723514
  H      -1.199915     -0.105882      4.457980
  H       1.380110      0.050830      3.643909
  H       0.981244     -1.153478      4.887965
  H       1.125745     -1.658535      1.864022
  H       2.079808     -2.492059      3.107854
  H       0.131356     -3.645015      3.960373
  H      -0.255409     -3.621703      2.245214
  H      -1.228617     -2.501105      0.664884
  H      -1.628144     -0.836220      1.069259
  H      -9.551698      1.009526      5.392467
  H     -10.314622      0.639550      3.832070
  H     -11.296308      0.686504      5.312834
  H     -10.110290     -1.322169      6.202754
  H     -10.827686     -1.704465      4.633555
  H      -7.889138     -0.947128      5.118012
  H      -8.622646     -1.211514      3.519762
  H      -9.411399     -3.451839      6.422713
  H      -7.778103     -2.779151      6.656969
  H      -6.728981     -4.831833      6.267469
  H      -8.276526     -5.456999      6.848035
  H      -7.708191     -6.611082      4.738287
  H      -9.050808     -5.514591      4.398111
  H      -7.751983     -6.200248      2.054719
  H      -9.921471     -5.333776      2.188259
  H      -9.352049     -3.708078      2.585292
  H      -9.299960     -5.050914     -0.179320
  H     -10.008370     -3.474519      0.232768
  H      -7.767825     -2.546445      0.713456
  H      -7.514821     -3.442124     -0.797048
  H      -5.965128     -4.001971      1.412563
  H      -6.514966     -5.304474      0.365866
  H      -6.322955     -2.991339      4.480921
  H      -7.202071     -2.739953      2.972223
  H      -1.297971    -10.980213      9.534649
  H      -0.019651    -10.178240     10.472504
  H       0.113971    -10.294087      8.705307
  H      -2.016270     -8.661896     10.232972
  H      -0.607591     -7.972528      9.421868
  H      -1.395823     -8.862292      7.226840
  H      -2.803046     -9.595024      8.006897
  H      -3.927400     -7.821904      9.666976
  H      -4.891758     -8.025418      8.188223
  H      -3.991181     -5.447229      9.560206
  H      -5.605602     -5.923575      9.041065
  H      -4.912967     -5.754141      6.655337
  H      -4.728176     -4.203188      7.466530
  H      -2.707188     -3.135620      6.547722
  H      -2.100830     -3.971114      9.424561
  H      -3.366606     -2.872805      8.855797
  H      -1.794853     -1.096591      8.621026
  H      -0.762290     -2.084396      9.656259
  H       0.712371     -2.209786      7.780199
  H      -0.543769     -1.575958      6.710624
  H      -0.145078     -4.479753      7.564959
  H      -0.430411     -3.860874      5.925454
  H      -1.912316     -5.888057      8.786194
  H      -1.118556     -6.514054      7.364087
  N      -4.354098     -3.083614      5.080454
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.733351106123
  N      -3.013405     -3.646840      2.606432
  C      -2.846563     -4.545499      1.454121
  C      -2.354681     -5.922032      1.879621
  N      -3.235476     -6.476025      2.905982
  C      -4.492283     -7.038638      2.406218
  C      -5.591582     -6.762496      3.421947
  N      -5.728964     -5.317640      3.688798
  Mo     -3.972279     -4.448514      4.181430
  N      -2.840720     -5.474985      5.494642
  C      -1.882244     -6.433058      4.938045
  C      -2.554228     -7.312381      3.893537
  H      -1.483081     -7.107814      5.703727
  H      -1.008255     -5.914683      4.496371
  H      -3.307477     -7.928791      4.404261
  H      -1.822592     -7.993546      3.414676
  H      -6.528587     -7.193028      3.042819
  H      -5.370223     -7.307684      4.359129
  H      -4.745041     -6.534603      1.463303
  H      -4.399419     -8.123871      2.201195
  H      -2.122857     -4.154184      0.729879
  H      -3.794866     -4.642783      0.895711
  H      -1.350756     -5.822910      2.317222
  H      -2.275661     -6.594308      1.001069
  C      -1.713337     -0.724475     -3.262897
  C      -2.064281     -0.609177     -1.780947
  C      -2.804908     -1.860321     -1.279673
  N      -3.206012     -1.893018      0.121786
  C      -4.238721     -0.925928      0.475807
  C      -4.730935     -1.188066      1.894161
  C      -3.570539     -1.205625      2.883257
  C      -2.492654     -2.236699      2.488251
  C      -1.274377     -2.127617      3.451459
  C      -0.661241     -0.714205      3.650551
  C       0.847266     -0.948573      3.806789
  C       1.117941     -2.096142      2.828920
  C      -0.072700     -3.039463      3.058170
  C      -2.082597     -1.854376      1.049271
  C     -10.347959      0.383453      4.782675
  C     -10.091617     -1.104800      5.013987
  C      -8.711565     -1.526616      4.514138
  N      -8.474430     -2.963002      4.581377
  C      -8.467955     -3.463973      5.959815
  C      -7.886551     -4.886466      6.012085
  C      -8.028096     -5.565777      4.654001
  C      -7.147931     -4.840289      3.603090
  C      -7.685667     -5.122983      2.161876
  C      -9.116225     -4.586649      1.880542
  C      -9.099579     -4.168251      0.405060
  C      -7.701467     -3.564606      0.236232
  C      -6.799713     -4.522551      1.030672
  C      -7.225199     -3.323640      3.901781
  C      -0.600852    -10.139194      9.545845
  C      -1.319243     -8.798883      9.404538
  C      -2.141119     -8.730306      8.106215
  N      -2.898816     -7.510629      7.861095
  C      -4.077594     -7.359648      8.727026
  C      -4.508953     -5.890484      8.802750
  C      -4.308848     -5.200753      7.457162
  C      -2.821525     -5.202569      6.976089
  C      -2.155078     -3.829984      7.238136
  C      -2.270245     -3.219187      8.646949
  C      -1.258810     -2.047083      8.639512
  C      -0.291867     -2.327034      7.454874
  C      -0.646449     -3.741177      6.971334
  C      -2.098074     -6.295249      7.792994
  H      -1.179977      0.165875     -3.625302
  H      -2.619845     -0.844072     -3.876522
  H      -1.070437     -1.598751     -3.450787
  H      -2.688521      0.283500     -1.614769
  H      -1.144145     -0.462788     -1.192222
  H      -3.715543     -2.001701     -1.888037
  H      -2.164448     -2.743386     -1.461462
  H      -3.864566      0.123154      0.413072
  H      -5.062276     -1.022079     -0.250155
  H      -5.465049     -0.419162      2.181519
  H      -5.244623     -2.159539      1.925555
  H      -3.093386     -0.212047      2.898356
  H      -3.927307     -1.416612      3.899295
  H      -1.669045     -2.464391      4.421471
  H      -0.836981     -0.081232      2.766989
  H      -1.105920     -0.192511      4.509611
  H       1.446090     -0.047884      3.606992
  H       1.074771     -1.277891      4.834324
  H       1.102514     -1.709176      1.795899
  H       2.090917     -2.585056      2.982871
  H       0.157543     -3.729701      3.883440
  H      -0.287948     -3.666358      2.182820
  H      -1.284389     -2.501929      0.656827
  H      -1.636892     -0.839130      1.109055
  H      -9.595202      1.000385      5.297167
  H     -10.304492      0.632595      3.711106
  H     -11.337128      0.683252      5.156782
  H     -10.189250     -1.329256      6.087766
  H     -10.853684     -1.709411      4.494943
  H      -7.930807     -0.961608      5.078825
  H      -8.610730     -1.226136      3.456879
  H      -9.502950     -3.460963      6.334869
  H      -7.877311     -2.789776      6.622236
  H      -6.819039     -4.845544      6.272033
  H      -8.385768     -5.466666      6.802031
  H      -7.746907     -6.626255      4.714926
  H      -9.078649     -5.531355      4.329894
  H      -7.723294     -6.214981      2.029040
  H      -9.889682     -5.335753      2.101809
  H      -9.322793     -3.714708      2.518164
  H      -9.202889     -5.052602     -0.246981
  H      -9.912024     -3.472138      0.148594
  H      -7.678830     -2.559792      0.691659
  H      -7.391608     -3.454127     -0.813251
  H      -5.904802     -4.030490      1.434244
  H      -6.437972     -5.327135      0.371951
  H      -6.350841     -3.013437      4.499390
  H      -7.175375     -2.757445      2.960971
  H      -1.319909    -10.972583      9.575048
  H       0.000101    -10.184004     10.465249
  H       0.075961    -10.317681      8.695492
  H      -1.976536     -8.636310     10.273943
  H      -0.583382     -7.978321      9.411029
  H      -1.455195     -8.883780      7.252120
  H      -2.853534     -9.573937      8.085977
  H      -3.888192     -7.737173      9.753204
  H      -4.894568     -7.972971      8.306338
  H      -3.941024     -5.368352      9.587633
  H      -5.566949     -5.837789      9.101015
  H      -4.896618     -5.742553      6.701748
  H      -4.693598     -4.172424      7.471363
  H      -2.659735     -3.132616      6.548260
  H      -1.977234     -3.955579      9.412496
  H      -3.291605     -2.891891      8.884713
  H      -1.773972     -1.086315      8.498274
  H      -0.722535     -1.980187      9.596790
  H       0.765762     -2.226154      7.737086
  H      -0.477113     -1.608416      6.642409
  H      -0.107362     -4.492664      7.572908
  H      -0.385169     -3.910200      5.917528
  H      -1.875460     -5.875645      8.794576
  H      -1.116171     -6.537975      7.369574
  N      -4.367473     -3.100911      5.103018
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.732875412713
  N      -3.031439     -3.628205      2.582755
  C      -2.852464     -4.535309      1.438966
  C      -2.347390     -5.902936      1.877061
  N      -3.221237     -6.455831      2.909572
  C      -4.473528     -7.034509      2.416751
  C      -5.572960     -6.762164      3.433340
  N      -5.725474     -5.316873      3.689803
  Mo     -3.975091     -4.427005      4.169594
  N      -2.828196     -5.432067      5.487637
  C      -1.862810     -6.385426      4.935880
  C      -2.529887     -7.279177      3.901047
  H      -1.454754     -7.049428      5.706717
  H      -0.994984     -5.862630      4.486720
  H      -3.275969     -7.898110      4.419129
  H      -1.793931     -7.957360      3.424740
  H      -6.506194     -7.205978      3.060510
  H      -5.342626     -7.297559      4.373957
  H      -4.733034     -6.540038      1.470904
  H      -4.370358     -8.120268      2.219714
  H      -2.130108     -4.142511      0.713799
  H      -3.797237     -4.647302      0.877467
  H      -1.344006     -5.789787      2.312768
  H      -2.263092     -6.582511      1.004739
  C      -1.629424     -0.763135     -3.287595
  C      -1.979709     -0.631636     -1.806812
  C      -2.762132     -1.856156     -1.303471
  N      -3.169032     -1.870978      0.096625
  C      -4.173252     -0.871887      0.443557
  C      -4.679426     -1.115357      1.860395
  C      -3.525084     -1.166899      2.855130
  C      -2.476200     -2.230636      2.467384
  C      -1.259176     -2.155294      3.434765
  C      -0.631885     -0.753099      3.667007
  C       0.874425     -1.006058      3.815158
  C       1.132524     -2.132195      2.809350
  C      -0.067234     -3.068954      3.017508
  C      -2.048718     -1.864868      1.028936
  C     -10.436682      0.305939      4.809126
  C     -10.165904     -1.182516      5.022059
  C      -8.771500     -1.579314      4.541859
  N      -8.517085     -3.013429      4.590883
  C      -8.527821     -3.536246      5.960951
  C      -7.920999     -4.948654      6.002637
  C      -8.028652     -5.613493      4.634217
  C      -7.151464     -4.856913      3.603112
  C      -7.682240     -5.117003      2.154348
  C      -9.155412     -4.688089      1.910566
  C      -9.192403     -4.203277      0.456055
  C      -7.852452     -3.476103      0.305087
  C      -6.864092     -4.390069      1.046731
  C      -7.251525     -3.347169      3.928473
  C      -0.663027    -10.130812      9.534330
  C      -1.352465     -8.776056      9.387594
  C      -2.184956     -8.699863      8.096492
  N      -2.923104     -7.468229      7.851995
  C      -4.097365     -7.298333      8.720669
  C      -4.506788     -5.823538      8.796185
  C      -4.295599     -5.137278      7.450654
  C      -2.808004     -5.159031      6.969039
  C      -2.117603     -3.799249      7.240595
  C      -2.235046     -3.195242      8.653636
  C      -1.167520     -2.072738      8.689736
  C      -0.228127     -2.338110      7.482237
  C      -0.605976     -3.740488      6.986123
  C      -2.101270     -6.267077      7.779381
  H      -1.065064      0.107417     -3.651138
  H      -2.538087     -0.853172     -3.903145
  H      -1.016801     -1.659671     -3.471659
  H      -2.574803      0.281468     -1.644850
  H      -1.056580     -0.513688     -1.216334
  H      -3.675096     -1.969974     -1.914180
  H      -2.150178     -2.760288     -1.479774
  H      -3.767571      0.165305      0.379293
  H      -4.996385     -0.945655     -0.285579
  H      -5.390083     -0.322983      2.142873
  H      -5.223480     -2.070015      1.891284
  H      -3.018629     -0.187693      2.871017
  H      -3.892800     -1.364615      3.869669
  H      -1.657648     -2.511734      4.396292
  H      -0.802381     -0.096928      2.799675
  H      -1.070090     -0.248199      4.539298
  H       1.481872     -0.106627      3.636711
  H       1.100151     -1.362873      4.833717
  H       1.119738     -1.720171      1.786009
  H       2.100793     -2.634293      2.950034
  H       0.157091     -3.781699      3.825034
  H      -0.290627     -3.671556      2.127279
  H      -1.269436     -2.538591      0.641796
  H      -1.571964     -0.864024      1.088026
  H      -9.701553      0.923935      5.347302
  H     -10.376365      0.572500      3.742574
  H     -11.436408      0.587483      5.169093
  H     -10.280943     -1.425128      6.090184
  H     -10.910328     -1.788267      4.479298
  H      -8.008464     -1.013449      5.129446
  H      -8.655053     -1.261062      3.491368
  H      -9.569659     -3.557756      6.315895
  H      -7.962616     -2.861887      6.644870
  H      -6.859006     -4.890983      6.279023
  H      -8.420541     -5.548490      6.777590
  H      -7.724830     -6.668475      4.685610
  H      -9.075439     -5.598301      4.296040
  H      -7.631008     -6.200775      1.969341
  H      -9.862023     -5.507550      2.104382
  H      -9.425398     -3.866720      2.589661
  H      -9.228060     -5.062415     -0.235665
  H     -10.063797     -3.567679      0.238940
  H      -7.909448     -2.495203      0.806958
  H      -7.564899     -3.291217     -0.740202
  H      -6.010784     -3.842450      1.468181
  H      -6.441503     -5.128405      0.347822
  H      -6.392468     -3.038210      4.548007
  H      -7.190787     -2.763720      2.998929
  H      -1.400207    -10.947556      9.578500
  H      -0.053475    -10.181031     10.447772
  H       0.000549    -10.331980      8.678636
  H      -1.997787     -8.590324     10.261308
  H      -0.598196     -7.972313      9.379856
  H      -1.510389     -8.870225      7.236516
  H      -2.912953     -9.530297      8.088007
  H      -3.911348     -7.677787      9.746626
  H      -4.924455     -7.900178      8.302692
  H      -3.932341     -5.309724      9.581786
  H      -5.564283     -5.755458      9.093240
  H      -4.890235     -5.671830      6.695903
  H      -4.667272     -4.104236      7.464122
  H      -2.602118     -3.089207      6.550280
  H      -2.006363     -3.951978      9.420350
  H      -3.245112     -2.817071      8.863170
  H      -1.634499     -1.080978      8.609548
  H      -0.613251     -2.084612      9.638994
  H       0.835662     -2.250793      7.745443
  H      -0.424439     -1.605270      6.684786
  H      -0.085344     -4.505015      7.587656
  H      -0.339229     -3.908460      5.933219
  H      -1.861663     -5.853161      8.779653
  H      -1.128165     -6.528557      7.346397
  N      -4.380231     -3.075936      5.081839
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.733383335801
  N      -3.014060     -3.641414      2.597174
  C      -2.843098     -4.542628      1.447484
  C      -2.348894     -5.917013      1.877147
  N      -3.229681     -6.469927      2.903972
  C      -4.485033     -7.035873      2.404225
  C      -5.585519     -6.760282      3.418823
  N      -5.726584     -5.315275      3.683110
  Mo     -3.971486     -4.441700      4.174134
  N      -2.838406     -5.463228      5.490289
  C      -1.878035     -6.420846      4.936508
  C      -2.547759     -7.303442      3.893495
  H      -1.478262     -7.093099      5.704227
  H      -1.004486     -5.902123      4.494250
  H      -3.300271     -7.920148      4.404919
  H      -1.814698     -7.984182      3.416286
  H      -6.521268     -7.193750      3.039977
  H      -5.363359     -7.303264      4.357061
  H      -4.737978     -6.533936      1.460333
  H      -4.389880     -8.121288      2.201175
  H      -2.118856     -4.151461      0.723581
  H      -3.789994     -4.643546      0.887328
  H      -1.345705     -5.814548      2.315697
  H      -2.267658     -6.591462      1.000488
  C      -1.677700     -0.747014     -3.275062
  C      -2.032924     -0.623767     -1.794765
  C      -2.781876     -1.868885     -1.290907
  N      -3.187783     -1.893937      0.109340
  C      -4.216624     -0.920166      0.456391
  C      -4.714482     -1.173970      1.874397
  C      -3.557396     -1.194701      2.867058
  C      -2.484941     -2.234071      2.479150
  C      -1.269431     -2.130007      3.446353
  C      -0.655470     -0.717929      3.652611
  C       0.852663     -0.954008      3.809818
  C       1.123812     -2.097770      2.827655
  C      -0.067604     -3.041219      3.052096
  C      -2.067406     -1.858212      1.040641
  C     -10.377694      0.351902      4.822115
  C     -10.114629     -1.137213      5.039954
  C      -8.730717     -1.547241      4.540941
  N      -8.486202     -2.982920      4.595402
  C      -8.479948     -3.496722      5.969050
  C      -7.889653     -4.916018      6.009508
  C      -8.024179     -5.584253      4.645175
  C      -7.148025     -4.843609      3.601466
  C      -7.685913     -5.114885      2.157621
  C      -9.128253     -4.603667      1.890005
  C      -9.127184     -4.164886      0.420445
  C      -7.742782     -3.529934      0.253940
  C      -6.817574     -4.479194      1.032007
  C      -7.233469     -3.330460      3.915562
  C      -0.627725    -10.135540      9.545230
  C      -1.335318     -8.789948      9.400103
  C      -2.161558     -8.720481      8.104592
  N      -2.911947     -7.496595      7.858141
  C      -4.089808     -7.337889      8.724037
  C      -4.513442     -5.866560      8.797328
  C      -4.308400     -5.180209      7.450825
  C      -2.820430     -5.189440      6.971385
  C      -2.146581     -3.820503      7.234819
  C      -2.265074     -3.208151      8.643160
  C      -1.236990     -2.050057      8.647165
  C      -0.276370     -2.329324      7.457861
  C      -0.636405     -3.741941      6.975108
  C      -2.103597     -6.286334      7.788360
  H      -1.137993      0.138790     -3.639208
  H      -2.582846     -0.863763     -3.891265
  H      -1.039380     -1.625817     -3.457371
  H      -2.653005      0.272851     -1.634331
  H      -1.113999     -0.479868     -1.203534
  H      -3.691299     -2.007825     -1.901663
  H      -2.145537     -2.756071     -1.466950
  H      -3.836993      0.126735      0.390427
  H      -5.038506     -1.015266     -0.271632
  H      -5.444836     -0.399634      2.156697
  H      -5.233763     -2.142269      1.908157
  H      -3.074143     -0.203954      2.879650
  H      -3.918503     -1.399207      3.882793
  H      -1.667117     -2.470277      4.413960
  H      -0.829590     -0.080749      2.771797
  H      -1.100889     -0.199890      4.513515
  H       1.452402     -0.052897      3.614675
  H       1.078598     -1.287935      4.836176
  H       1.109730     -1.706784      1.796120
  H       2.096345     -2.587846      2.980748
  H       0.161192     -3.734076      3.875572
  H      -0.281837     -3.665219      2.174511
  H      -1.271244     -2.511308      0.653168
  H      -1.616679     -0.845127      1.099008
  H      -9.629905      0.967607      5.345256
  H     -10.331704      0.611653      3.753171
  H     -11.369696      0.643053      5.195556
  H     -10.214961     -1.372538      6.111168
  H     -10.871778     -1.740619      4.512380
  H      -7.954759     -0.983468      5.113427
  H      -8.627934     -1.236414      3.486858
  H      -9.515844     -3.503679      6.341539
  H      -7.895183     -2.824987      6.639097
  H      -6.823022     -4.870761      6.271996
  H      -8.386668     -5.506434      6.793256
  H      -7.735327     -6.643223      4.697163
  H      -9.074533     -5.554705      4.319903
  H      -7.702195     -6.205211      2.007998
  H      -9.885454     -5.371180      2.104356
  H      -9.349467     -3.745104      2.540566
  H      -9.214982     -5.042194     -0.243276
  H      -9.955159     -3.482465      0.177168
  H      -7.739261     -2.530912      0.722355
  H      -7.440093     -3.399345     -0.795375
  H      -5.932064     -3.973633      1.439702
  H      -6.440581     -5.266234      0.360743
  H      -6.362429     -3.022076      4.518803
  H      -7.183867     -2.754426      2.980836
  H      -1.353623    -10.962706      9.581369
  H      -0.023365    -10.181006     10.462367
  H       0.044053    -10.323815      8.692996
  H      -1.987920     -8.617314     10.271100
  H      -0.592501     -7.975629      9.399765
  H      -1.480087     -8.881657      7.248329
  H      -2.879900     -9.559189      8.090260
  H      -3.902435     -7.714809      9.750784
  H      -4.910124     -7.947523      8.304295
  H      -3.943707     -5.346203      9.582069
  H      -5.571493     -5.807914      9.094326
  H      -4.897544     -5.721033      6.695896
  H      -4.688906     -4.150310      7.462567
  H      -2.643207     -3.120658      6.541817
  H      -1.992157     -3.948878      9.411617
  H      -3.284009     -2.865533      8.869780
  H      -1.738081     -1.079921      8.520303
  H      -0.696369     -2.003463      9.603205
  H       0.782741     -2.230899      7.735458
  H      -0.464414     -1.609556      6.646993
  H      -0.104418     -4.494956      7.581146
  H      -0.370626     -3.914750      5.922938
  H      -1.876734     -5.867554      8.789352
  H      -1.123987     -6.535981      7.363546
  N      -4.369192     -3.092848      5.092858
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.733312111350
  N      -3.025447     -3.644583      2.606367
  C      -2.865426     -4.543032      1.452791
  C      -2.376083     -5.921563      1.874550
  N      -3.252763     -6.473255      2.905642
  C      -4.513739     -7.033200      2.413098
  C      -5.607088     -6.754919      3.434831
  N      -5.739786     -5.309708      3.702154
  Mo     -3.978687     -4.444839      4.185609
  N      -2.842426     -5.474678      5.492184
  C      -1.888185     -6.433380      4.929892
  C      -2.567235     -7.311225      3.888807
  H      -1.485333     -7.108986      5.692962
  H      -1.016015     -5.915921      4.483461
  H      -3.318436     -7.926945      4.403326
  H      -1.839187     -7.993012      3.405408
  H      -6.546850     -7.183339      3.060322
  H      -5.382004     -7.300629      4.370771
  H      -4.770747     -6.528498      1.471717
  H      -4.424479     -8.118651      2.207447
  H      -2.143537     -4.152944      0.725976
  H      -3.816011     -4.637120      0.897754
  H      -1.369329     -5.826370      2.306393
  H      -2.304700     -6.593555      0.995135
  C      -1.638879     -0.769145     -3.263028
  C      -2.007440     -0.641098     -1.786404
  C      -2.761120     -1.884518     -1.285307
  N      -3.178777     -1.905316      0.111554
  C      -4.209590     -0.929573      0.447152
  C      -4.719472     -1.178556      1.861740
  C      -3.570791     -1.197077      2.864422
  C      -2.495388     -2.237739      2.488046
  C      -1.287616     -2.131108      3.464590
  C      -0.684460     -0.716162      3.683380
  C       0.824439     -0.942709      3.847455
  C       1.108757     -2.078769      2.860193
  C      -0.076962     -3.031793      3.073532
  C      -2.065990     -1.867005      1.051748
  C     -10.333928      0.420947      4.745894
  C     -10.084241     -1.066109      4.991782
  C      -8.705584     -1.498720      4.497289
  N      -8.473966     -2.935207      4.580069
  C      -8.466520     -3.421001      5.963837
  C      -7.887957     -4.844254      6.031080
  C      -8.034844     -5.539701      4.681626
  C      -7.157561     -4.827913      3.619096
  C      -7.704970     -5.122042      2.183719
  C      -9.146455     -4.608583      1.915710
  C      -9.152240     -4.198737      0.437890
  C      -7.766591     -3.571986      0.251624
  C      -6.840290     -4.509466      1.042451
  C      -7.227353     -3.308205      3.902501
  C      -0.517640    -10.140799      9.484301
  C      -1.255087     -8.809063      9.360854
  C      -2.091765     -8.741946      8.071901
  N      -2.867240     -7.530406      7.843157
  C      -4.041581     -7.402527      8.718698
  C      -4.496980     -5.940845      8.802642
  C      -4.312036     -5.241567      7.459673
  C      -2.825861     -5.215237      6.976024
  C      -2.180658     -3.834910      7.249645
  C      -2.302824     -3.236886      8.662556
  C      -1.333934     -2.030850      8.645469
  C      -0.341739     -2.302594      7.478574
  C      -0.672900     -3.720731      6.987849
  C      -2.083617     -6.303616      7.781792
  H      -1.095962      0.115509     -3.625201
  H      -2.538453     -0.887976     -3.886948
  H      -0.998885     -1.648478     -3.436708
  H      -2.628785      0.256140     -1.634506
  H      -1.093898     -0.495475     -1.187319
  H      -3.665310     -2.025071     -1.903424
  H      -2.123467     -2.772327     -1.453227
  H      -3.828317      0.116739      0.381390
  H      -5.025354     -1.026117     -0.287515
  H      -5.451499     -0.402704      2.135389
  H      -5.239916     -2.146303      1.894294
  H      -3.087288     -0.206460      2.878691
  H      -3.940735     -1.399145      3.877481
  H      -1.689953     -2.480053      4.427264
  H      -0.858311     -0.074410      2.805885
  H      -1.138231     -0.206996      4.545241
  H       1.418961     -0.036343      3.660876
  H       1.046977     -1.281233      4.873079
  H       1.096858     -1.682058      1.830813
  H       2.084016     -2.562755      3.015354
  H       0.152203     -3.726297      3.895495
  H      -0.281576     -3.653485      2.192068
  H      -1.267036     -2.521845      0.672937
  H      -1.615155     -0.853996      1.110110
  H      -9.579036      1.039549      5.255236
  H     -10.288303      0.659612      3.672027
  H     -11.322178      0.728543      5.116091
  H     -10.183891     -1.279796      6.067594
  H     -10.848423     -1.672413      4.477855
  H      -7.922848     -0.930654      5.056121
  H      -8.603078     -1.210325      3.436828
  H      -9.500932     -3.411624      6.340361
  H      -7.873517     -2.740626      6.617742
  H      -6.819619     -4.802559      6.287533
  H      -8.386023     -5.413980      6.829342
  H      -7.754589     -6.599707      4.754303
  H      -9.086506     -5.507989      4.360681
  H      -7.726675     -6.214737      2.053214
  H      -9.906218     -5.367697      2.149886
  H      -9.358600     -3.736207      2.550704
  H      -9.246710     -5.088645     -0.207925
  H      -9.979217     -3.518308      0.185789
  H      -7.756955     -2.564142      0.700782
  H      -7.469390     -3.462605     -0.801624
  H      -5.951377     -3.998921      1.436220
  H      -6.469074     -5.309961      0.384000
  H      -6.350720     -2.995700      4.495612
  H      -7.176199     -2.752013      2.955787
  H      -1.225343    -10.983825      9.514731
  H       0.093734    -10.184646     10.396854
  H       0.152133    -10.303919      8.625335
  H      -1.904726     -8.661522     10.238612
  H      -0.529940     -7.978986      9.365294
  H      -1.413204     -8.881017      7.209479
  H      -2.793761     -9.594315      8.053702
  H      -3.838060     -7.780422      9.742057
  H      -4.851128     -8.028065      8.301629
  H      -3.935715     -5.412886      9.588361
  H      -5.554836     -5.907042      9.104116
  H      -4.891643     -5.790181      6.702923
  H      -4.714415     -4.220105      7.479432
  H      -2.695024     -3.139275      6.564935
  H      -1.971646     -3.966985      9.418586
  H      -3.331733     -2.947258      8.916527
  H      -1.882142     -1.093855      8.472284
  H      -0.816065     -1.920823      9.608717
  H       0.709548     -2.192483      7.780251
  H      -0.517893     -1.585405      6.663132
  H      -0.124990     -4.466741      7.588252
  H      -0.404050     -3.880367      5.934327
  H      -1.863839     -5.888885      8.786025
  H      -1.099791     -6.528847      7.353400
  N      -4.365892     -3.097196      5.110559
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.733394393741
  N      -3.016539     -3.644356      2.600275
  C      -2.847925     -4.545073      1.449692
  C      -2.355782     -5.920777      1.877657
  N      -3.235803     -6.473020      2.905629
  C      -4.492467     -7.038097      2.408028
  C      -5.591044     -6.761028      3.424342
  N      -5.730191     -5.315527      3.686631
  Mo     -3.974181     -4.444097      4.177149
  N      -2.840997     -5.467177      5.491907
  C      -1.881760     -6.425138      4.936862
  C      -2.553099     -7.306951      3.894225
  H      -1.481780     -7.098040      5.703876
  H      -1.008251     -5.906797      4.494025
  H      -3.305298     -7.923531      4.406269
  H      -1.820792     -7.987895      3.416092
  H      -6.527665     -7.194364      3.047757
  H      -5.367471     -7.302905      4.362876
  H      -4.746722     -6.536095      1.464490
  H      -4.398635     -8.123660      2.205076
  H      -2.123706     -4.154556      0.725507
  H      -3.795429     -4.643942      0.890234
  H      -1.351614     -5.820680      2.314517
  H      -2.277247     -6.594789      1.000412
  C      -1.672258     -0.734362     -3.265461
  C      -2.030009     -0.615407     -1.785428
  C      -2.781326     -1.861201     -1.286774
  N      -3.189067     -1.890377      0.112855
  C      -4.217467     -0.916844      0.461609
  C      -4.717564     -1.175173      1.877916
  C      -3.562003     -1.198940      2.872482
  C      -2.488374     -2.236789      2.483111
  C      -1.273762     -2.133430      3.451261
  C      -0.656501     -0.722363      3.654797
  C       0.851209     -0.961550      3.811807
  C       1.119225     -2.108348      2.832351
  C      -0.074025     -3.048530      3.060328
  C      -2.069598     -1.858564      1.045459
  C     -10.357274      0.377052      4.789632
  C     -10.098749     -1.111079      5.019311
  C      -8.717777     -1.530180      4.519720
  N      -8.477963     -2.966151      4.586421
  C      -8.468582     -3.467491      5.964622
  C      -7.882565     -4.888213      6.015830
  C      -8.025300     -5.568773      4.658414
  C      -7.150416     -4.840713      3.605029
  C      -7.694064     -5.121573      2.165423
  C      -9.135642     -4.607679      1.898921
  C      -9.138478     -4.183433      0.425158
  C      -7.753419     -3.552607      0.248556
  C      -6.827521     -4.496288      1.032481
  C      -7.229059     -3.324569      3.905180
  C      -0.589642    -10.135619      9.527268
  C      -1.308569     -8.795267      9.389352
  C      -2.137142     -8.726811      8.095263
  N      -2.897043     -7.507637      7.854703
  C      -4.073408     -7.360151      8.724470
  C      -4.509881     -5.892418      8.800310
  C      -4.312258     -5.201814      7.454632
  C      -2.824715     -5.197907      6.973949
  C      -2.161201     -3.824927      7.240994
  C      -2.281126     -3.216715      8.650253
  C      -1.280773     -2.035974      8.640780
  C      -0.299226     -2.320498      7.468823
  C      -0.651487     -3.734295      6.981442
  C      -2.098111     -6.290998      7.787371
  H      -1.130988      0.152030     -3.625843
  H      -2.576399     -0.848269     -3.883666
  H      -1.034436     -1.613194     -3.449368
  H      -2.649250      0.281482     -1.623254
  H      -1.111963     -0.474474     -1.192114
  H      -3.690014     -1.997008     -1.899326
  H      -2.145844     -2.748612     -1.464851
  H      -3.836831      0.129954      0.399797
  H      -5.038377     -1.008722     -0.267907
  H      -5.448403     -0.401760      2.161417
  H      -5.236797     -2.143681      1.907865
  H      -3.079081     -0.208130      2.889310
  H      -3.925036     -1.407168      3.886838
  H      -1.673429     -2.470487      4.419215
  H      -0.829682     -0.086238      2.773035
  H      -1.100365     -0.201920      4.515072
  H       1.452937     -0.062299      3.614254
  H       1.076750     -1.293632      4.838873
  H       1.105161     -1.720061      1.799790
  H       2.090826     -2.600119      2.985997
  H       0.153517     -3.738635      3.886438
  H      -0.289814     -3.675436      2.185157
  H      -1.274128     -2.512090      0.657178
  H      -1.617065     -0.846412      1.106300
  H      -9.605805      0.994535      5.305355
  H     -10.313532      0.627608      3.718400
  H     -11.347145      0.674834      5.163495
  H     -10.196716     -1.336968      6.092778
  H     -10.859571     -1.716256      4.499111
  H      -7.938161     -0.963900      5.084697
  H      -8.617236     -1.229261      3.462535
  H      -9.503183     -3.467838      6.340754
  H      -7.879428     -2.791532      6.626520
  H      -6.814573     -4.843607      6.273041
  H      -8.377776     -5.469717      6.807351
  H      -7.739907     -6.628234      4.719061
  H      -9.076844     -5.538343      4.336961
  H      -7.713969     -6.212851      2.023818
  H      -9.894870     -5.370042      2.124022
  H      -9.350491     -3.741635      2.541641
  H      -9.229865     -5.067114     -0.229609
  H      -9.965961     -3.501936      0.177690
  H      -7.746682     -2.549292      0.707792
  H      -7.453800     -3.432281     -0.802812
  H      -5.940634     -3.988009      1.433658
  H      -6.453099     -5.289531      0.367104
  H      -6.354421     -3.013533      4.501992
  H      -7.181037     -2.757854      2.964586
  H      -1.308640    -10.968909      9.560553
  H       0.016309    -10.180283     10.443397
  H       0.082506    -10.314409      8.673290
  H      -1.961363     -8.632123     10.262053
  H      -0.572572     -7.974797      9.391692
  H      -1.455654     -8.879531      7.237445
  H      -2.849148     -9.570837      8.078563
  H      -3.879194     -7.736196      9.750302
  H      -4.889479     -7.976978      8.307083
  H      -3.943790     -5.368322      9.585180
  H      -5.568025     -5.843527      9.098718
  H      -4.897904     -5.745794      6.699161
  H      -4.700706     -4.174852      7.468764
  H      -2.663596     -3.126741      6.550303
  H      -1.979295     -3.951289      9.414143
  H      -3.304898     -2.898598      8.890462
  H      -1.804277     -1.082501      8.481605
  H      -0.755737     -1.951502      9.602853
  H       0.754981     -2.223520      7.764882
  H      -0.470752     -1.601690      6.653674
  H      -0.115138     -4.486575      7.584495
  H      -0.384441     -3.901567      5.928701
  H      -1.874019     -5.873018      8.789291
  H      -1.116759     -6.531533      7.361322
  N      -4.370438     -3.095141      5.096329
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.733339015474
  N      -3.023462     -3.641722      2.598793
  C      -2.855012     -4.541537      1.447753
  C      -2.360292     -5.916694      1.874519
  N      -3.238749     -6.470265      2.902958
  C      -4.495766     -7.035002      2.405972
  C      -5.592801     -6.760422      3.424484
  N      -5.732804     -5.315609      3.689471
  Mo     -3.976607     -4.443271      4.177678
  N      -2.839200     -5.466192      5.489130
  C      -1.881668     -6.424294      4.931444
  C      -2.554858     -7.305497      3.889658
  H      -1.479905     -7.097461      5.697302
  H      -1.008844     -5.906021      4.487105
  H      -3.306404     -7.922250      4.402472
  H      -1.823613     -7.986217      3.409667
  H      -6.529822     -7.193944      3.048876
  H      -5.367170     -7.303570      4.361766
  H      -4.751568     -6.531184      1.463822
  H      -4.401690     -8.120120      2.200800
  H      -2.132212     -4.149387      0.722755
  H      -3.803157     -4.641668      0.889437
  H      -1.355931     -5.815236      2.310670
  H      -2.281587     -6.590125      0.996885
  C      -1.643720     -0.772020     -3.273844
  C      -2.012035     -0.642727     -1.797276
  C      -2.764299     -1.886343     -1.294626
  N      -3.182028     -1.905910      0.102266
  C      -4.215224     -0.932295      0.436429
  C      -4.724898     -1.181326      1.851076
  C      -3.576496     -1.195065      2.854017
  C      -2.498050     -2.233206      2.479562
  C      -1.290285     -2.122051      3.455698
  C      -0.689652     -0.705453      3.671191
  C       0.820353     -0.928056      3.830211
  C       1.104075     -2.065836      2.844677
  C      -0.078463     -3.021140      3.064920
  C      -2.069468     -1.864225      1.042695
  C     -10.386164      0.349719      4.834526
  C     -10.123614     -1.140220      5.047209
  C      -8.738552     -1.548366      4.549935
  N      -8.493921     -2.984174      4.600608
  C      -8.490627     -3.502163      5.972701
  C      -7.900377     -4.921459      6.009723
  C      -8.033004     -5.585299      4.643108
  C      -7.153354     -4.841968      3.604468
  C      -7.685841     -5.106893      2.157748
  C      -9.122122     -4.582899      1.883114
  C      -9.109487     -4.145754      0.413220
  C      -7.719621     -3.520497      0.254966
  C      -6.805665     -4.476165      1.038402
  C      -7.239561     -3.329699      3.922608
  C      -0.624476    -10.147204      9.524770
  C      -1.324019     -8.796682      9.386919
  C      -2.168104     -8.723784      8.103131
  N      -2.912753     -7.494866      7.864380
  C      -4.078066     -7.326838      8.744968
  C      -4.499481     -5.854103      8.808045
  C      -4.300052     -5.178331      7.455156
  C      -2.814049     -5.191467      6.970021
  C      -2.133512     -3.825170      7.230229
  C      -2.245452     -3.209867      8.637038
  C      -1.227630     -2.044173      8.624922
  C      -0.251446     -2.344887      7.452669
  C      -0.622735     -3.755495      6.970605
  C      -2.097499     -6.289812      7.785275
  H      -1.101747      0.112764     -3.637109
  H      -2.543299     -0.892402     -3.897473
  H      -1.002977     -1.650962     -3.446767
  H      -2.634261      0.254025     -1.646119
  H      -1.098482     -0.495506     -1.198596
  H      -3.668351     -2.028607     -1.912537
  H      -2.125729     -2.773718     -1.461464
  H      -3.836629      0.114926      0.369592
  H      -5.030618     -1.031509     -0.298307
  H      -5.459402     -0.407449      2.123678
  H      -5.242099     -2.150877      1.884178
  H      -3.095963     -0.202967      2.866767
  H      -3.945897     -1.396322      3.867370
  H      -1.691422     -2.469732      4.419253
  H      -0.868237     -0.064589      2.793994
  H      -1.141517     -0.196717      4.534339
  H       1.411990     -0.020631      3.639620
  H       1.047374     -1.263736      4.855781
  H       1.087567     -1.671852      1.814310
  H       2.081100     -2.546971      2.997621
  H       0.154898     -3.711755      3.889003
  H      -0.284198     -3.646911      2.186563
  H      -1.269461     -2.518715      0.665300
  H      -1.620149     -0.850469      1.099468
  H      -9.639737      0.963384      5.362005
  H     -10.337436      0.613748      3.766740
  H     -11.379134      0.639400      5.206547
  H     -10.226511     -1.379660      6.117273
  H     -10.879532     -1.741620      4.515595
  H      -7.963920     -0.986180      5.125765
  H      -8.633572     -1.234308      3.496997
  H      -9.527301     -3.510381      6.343010
  H      -7.907293     -2.832460      6.645992
  H      -6.834077     -4.876668      6.273413
  H      -8.398172     -5.514335      6.791123
  H      -7.745202     -6.644772      4.692129
  H      -9.082590     -5.553408      4.315525
  H      -7.710480     -6.196753      2.006068
  H      -9.887541     -5.342815      2.095234
  H      -9.337787     -3.721050      2.531202
  H      -9.199388     -5.023083     -0.250240
  H      -9.931176     -3.457754      0.164424
  H      -7.712032     -2.521652      0.723811
  H      -7.409742     -3.391744     -0.792391
  H      -5.920061     -3.975927      1.452340
  H      -6.428838     -5.265193      0.369388
  H      -6.370127     -3.022376      4.528605
  H      -7.187994     -2.751451      2.989335
  H      -1.355895    -10.968859      9.573290
  H      -0.007046    -10.195343     10.433030
  H       0.033301    -10.342202      8.663176
  H      -1.962681     -8.617102     10.266783
  H      -0.575198     -7.987952      9.373973
  H      -1.500215     -8.892179      7.237568
  H      -2.893063     -9.556893      8.101109
  H      -3.876575     -7.692629      9.773199
  H      -4.903745     -7.941262      8.343242
  H      -3.925037     -5.328216      9.585583
  H      -5.555854     -5.791499      9.110072
  H      -4.892521     -5.724488      6.706591
  H      -4.679773     -4.148013      7.460581
  H      -2.627182     -3.123612      6.536923
  H      -1.958102     -3.946638      9.404297
  H      -3.264624     -2.874321      8.873068
  H      -1.737272     -1.083405      8.464658
  H      -0.700059     -1.965390      9.586094
  H       0.804226     -2.261276      7.747543
  H      -0.414174     -1.626314      6.635321
  H      -0.096493     -4.512205      7.576924
  H      -0.356993     -3.930427      5.918681
  H      -1.861780     -5.869433      8.783650
  H      -1.122208     -6.546073      7.354674
  N      -4.372152     -3.095638      5.099305
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.733399614543
  N      -3.017648     -3.642082      2.600051
  C      -2.849190     -4.541795      1.448831
  C      -2.355989     -5.917418      1.875814
  N      -3.235685     -6.470668      2.903432
  C      -4.492379     -7.035079      2.405162
  C      -5.590673     -6.759554      3.422173
  N      -5.729954     -5.314546      3.686904
  Mo     -3.973713     -4.443385      4.177221
  N      -2.839517     -5.467295      5.490533
  C      -1.881047     -6.425459      4.934338
  C      -2.552936     -7.305939      3.890926
  H      -1.481375     -7.099329      5.700621
  H      -1.007200     -5.907322      4.491910
  H      -3.305148     -7.922906      4.402478
  H      -1.821004     -7.986540      3.411774
  H      -6.527545     -7.192216      3.045138
  H      -5.366991     -7.302993      4.359759
  H      -4.746862     -6.531547      1.462513
  H      -4.398418     -8.120300      2.200501
  H      -2.125523     -4.150361      0.724506
  H      -3.796987     -4.640951      0.889848
  H      -1.351885     -5.816906      2.312758
  H      -2.277072     -6.590794      0.998137
  C      -1.667954     -0.740541     -3.266460
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  C      -2.778388     -1.864739     -1.287064
  N      -3.187554     -1.891832      0.112200
  C      -4.216901     -0.918359      0.458365
  C      -4.718107     -1.174519      1.874722
  C      -3.563358     -1.196193      2.870276
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  C      -0.662333     -0.718639      3.661496
  C       0.846286     -0.953661      3.816200
  C       1.117088     -2.096134      2.832469
  C      -0.072957     -3.040834      3.058361
  C      -2.069114     -1.857764      1.045905
  C     -10.367563      0.369021      4.798167
  C     -10.106125     -1.119001      5.025205
  C      -8.724457     -1.534614      4.524640
  N      -8.481913     -2.970216      4.588912
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  C      -7.883970     -4.894012      6.014925
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  C      -7.150444     -4.840821      3.604849
  C      -7.691252     -5.121359      2.164126
  C      -9.133941     -4.611773      1.895763
  C      -9.135648     -4.185999      0.422431
  C      -7.752313     -3.550469      0.248978
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  C      -7.232334     -3.325067      3.907014
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  N      -2.902760     -7.503988      7.857106
  C      -4.077966     -7.349965      8.727228
  C      -4.508340     -5.880336      8.800099
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  C      -2.820544     -5.196034      6.972177
  C      -2.151177     -3.825213      7.236989
  C      -2.268480     -3.215165      8.645805
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  C      -0.280476     -2.330625      7.464949
  C      -0.641295     -3.741728      6.976129
  C      -2.098571     -6.290970      7.787328
  H      -1.126785      0.145539     -3.627752
  H      -2.571475     -0.855861     -3.885312
  H      -1.029574     -1.619375     -3.448421
  H      -2.646817      0.277471     -1.626689
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  H      -2.142370     -2.752180     -1.463072
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  H      -5.037127     -1.012007     -0.271702
  H      -5.449441     -0.400891      2.156365
  H      -5.236942     -2.143237      1.905698
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  H      -3.926957     -1.402620      3.884746
  H      -1.674431     -2.472576      4.419138
  H      -0.838383     -0.079226      2.782702
  H      -1.106998     -0.203287      4.524425
  H       1.445013     -0.051796      3.621461
  H       1.073787     -1.288810      4.841840
  H       1.100875     -1.704318      1.801275
  H       2.090388     -2.585338      2.983547
  H       0.157423     -3.732577      3.882319
  H      -0.287349     -3.665906      2.181563
  H      -1.272708     -2.511250      0.659481
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  H      -9.617222      0.987056      5.314872
  H     -10.324459      0.621570      3.727374
  H     -11.357961      0.664233      5.172678
  H     -10.203451     -1.346923      6.098297
  H     -10.865893     -1.724760      4.504143
  H      -7.945790     -0.967768      5.090358
  H      -8.624727     -1.231732      3.467932
  H      -9.506373     -3.476346      6.342440
  H      -7.883464     -2.798456      6.629327
  H      -6.816134     -4.848524      6.272485
  H      -8.378671     -5.477689      6.805163
  H      -7.738702     -6.631274      4.714722
  H      -9.076635     -5.542049      4.334097
  H      -7.707459     -6.212606      2.021046
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  H      -9.352497     -3.746951      2.538832
  H      -9.223038     -5.069229     -0.233486
  H      -9.964893     -3.506880      0.174314
  H      -7.749745     -2.547752      0.709511
  H      -7.451147     -3.427789     -0.801668
  H      -5.940363     -3.981023      1.436922
  H      -6.446153     -5.283179      0.367965
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  H      -7.185756     -2.757120      2.967139
  H      -1.328859    -10.968636      9.569633
  H       0.000795    -10.184125     10.449084
  H       0.064438    -10.322936      8.679280
  H      -1.969859     -8.626866     10.265718
  H      -0.578699     -7.978486      9.392586
  H      -1.468168     -8.883690      7.241253
  H      -2.863965     -9.566865      8.085209
  H      -3.884686     -7.724485      9.753818
  H      -4.896628     -7.964587      8.311678
  H      -3.940002     -5.357132      9.583942
  H      -5.566240     -5.826436      9.098479
  H      -4.895880     -5.736136      6.698792
  H      -4.692341     -4.164605      7.465383
  H      -2.651192     -3.125762      6.545947
  H      -1.976261     -3.952050      9.411155
  H      -3.290104     -2.887640      8.882435
  H      -1.774493     -1.084414      8.484197
  H      -0.730963     -1.965943      9.600212
  H       0.774589     -2.240690      7.760161
  H      -0.448362     -1.609170      6.651228
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  H      -0.376287     -3.909395      5.922939
  H      -1.872272     -5.872155      8.788461
  H      -1.118494     -6.536618      7.361394
  N      -4.369351     -3.095287      5.097984
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.733391410248
  N      -3.020287     -3.645095      2.598799
  C      -2.853979     -4.546801      1.448753
  C      -2.361344     -5.922175      1.877207
  N      -3.239633     -6.473135      2.907323
  C      -4.497076     -7.038938      2.412380
  C      -5.594173     -6.760074      3.429852
  N      -5.732813     -5.314042      3.689708
  Mo     -3.976063     -4.442946      4.177793
  N      -2.841405     -5.465120      5.492027
  C      -1.882650     -6.423312      4.936708
  C      -2.555118     -7.306064      3.895579
  H      -1.481708     -7.095533      5.703905
  H      -1.009696     -5.905221      4.492446
  H      -3.306304     -7.922658      4.409080
  H      -1.823201     -7.987001      3.416869
  H      -6.531388     -7.194151      3.055690
  H      -5.369124     -7.300183      4.369036
  H      -4.752686     -6.538276      1.468518
  H      -4.403549     -8.124804      2.210951
  H      -2.130988     -4.157063      0.722884
  H      -3.802541     -4.646130      0.891120
  H      -1.356376     -5.821866      2.312195
  H      -2.284539     -6.597093      1.000514
  C      -1.659290     -0.750514     -3.269919
  C      -2.020103     -0.627707     -1.790947
  C      -2.774380     -1.871265     -1.291160
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  C      -4.716330     -1.175238      1.867926
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  C      -2.067653     -1.864160      1.042531
  C     -10.362364      0.374986      4.802498
  C     -10.104631     -1.114069      5.027015
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  C      -7.152738     -4.838298      3.606284
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  C      -7.742387     -3.536037      0.252822
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  N      -2.891866     -7.508161      7.853333
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  C      -2.166256     -3.822785      7.243320
  C      -2.288587     -3.216374      8.652865
  C      -1.298832     -2.027467      8.639739
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  H      -1.116045      0.134325     -3.631140
  H      -2.562234     -0.864621     -3.889838
  H      -1.022280     -1.630636     -3.450441
  H      -2.638355      0.270469     -1.632129
  H      -1.103168     -0.486867     -1.195909
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  H      -2.139813     -2.760008     -1.465840
  H      -3.830880      0.125183      0.388479
  H      -5.032533     -1.013481     -0.279012
  H      -5.446706     -0.400183      2.148110
  H      -5.236803     -2.143058      1.899168
  H      -3.078453     -0.207796      2.879896
  H      -3.927853     -1.402983      3.879037
  H      -1.678147     -2.471919      4.417657
  H      -0.832992     -0.087302      2.773138
  H      -1.103622     -0.203973      4.515038
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  H       1.073486     -1.295022      4.838639
  H       1.102227     -1.722065      1.799699
  H       2.087972     -2.601541      2.986279
  H       0.150752     -3.739216      3.887860
  H      -0.292283     -3.678145      2.186427
  H      -1.272284     -2.519758      0.657522
  H      -1.613864     -0.852488      1.101914
  H      -9.612462      0.990353      5.323009
  H     -10.315321      0.629854      3.732422
  H     -11.353369      0.671323      5.174504
  H     -10.205913     -1.344219      6.099267
  H     -10.863903     -1.717119      4.502103
  H      -7.944197     -0.967321      5.099460
  H      -8.618426     -1.226283      3.474285
  H      -9.512725     -3.476271      6.341146
  H      -7.889806     -2.801030      6.634129
  H      -6.823764     -4.851560      6.274737
  H      -8.388129     -5.479842      6.803032
  H      -7.745356     -6.630121      4.711575
  H      -9.081230     -5.538520      4.330458
  H      -7.716309     -6.202708      2.018106
  H      -9.894648     -5.353083      2.116490
  H      -9.345820     -3.727860      2.540604
  H      -9.222286     -5.044296     -0.234753
  H      -9.954538     -3.478252      0.176186
  H      -7.733991     -2.534392      0.715629
  H      -7.439430     -3.412896     -0.797251
  H      -5.934531     -3.980478      1.441835
  H      -6.446896     -5.276931      0.369085
  H      -6.358955     -3.014659      4.512900
  H      -7.181592     -2.752965      2.974260
  H      -1.291288    -10.968019      9.551140
  H       0.034361    -10.177392     10.431155
  H       0.095845    -10.309302      8.660718
  H      -1.947314     -8.633380     10.257073
  H      -0.562471     -7.972051      9.383537
  H      -1.449676     -8.876807      7.230826
  H      -2.839522     -9.571443      8.075265
  H      -3.868388     -7.738200      9.751729
  H      -4.881311     -7.984040      8.311222
  H      -3.942678     -5.371234      9.585668
  H      -5.565698     -5.851788      9.100485
  H      -4.896827     -5.753215      6.700323
  H      -4.705188     -4.181270      7.469272
  H      -2.669828     -3.125033      6.552995
  H      -1.978184     -3.948753      9.415492
  H      -3.314306     -2.906813      8.896002
  H      -1.830448     -1.081082      8.465561
  H      -0.782743     -1.927046      9.605071
  H       0.745418     -2.222297      7.785590
  H      -0.465152     -1.594974      6.661398
  H      -0.119898     -4.481445      7.588312
  H      -0.387152     -3.892771      5.933779
  H      -1.870886     -5.872204      8.787710
  H      -1.114400     -6.527961      7.357969
  N      -4.370795     -3.093000      5.096217
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.733402213921
  N      -3.018080     -3.643361      2.600569
  C      -2.849907     -4.543180      1.449353
  C      -2.357041     -5.918993      1.876274
  N      -3.236510     -6.471968      2.904290
  C      -4.493277     -7.036886      2.406665
  C      -5.591367     -6.760575      3.423718
  N      -5.730697     -5.315211      3.686702
  Mo     -3.974614     -4.444293      4.177564
  N      -2.840644     -5.468103      5.491126
  C      -1.881790     -6.425910      4.935157
  C      -2.553382     -7.306784      3.891908
  H      -1.481938     -7.099525      5.701645
  H      -1.008125     -5.907501      4.492683
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  H      -1.821179     -7.987167      3.412861
  H      -6.528200     -7.193948      3.047608
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  H      -4.399259     -8.122250      2.202807
  H      -2.126260     -4.151930      0.724931
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  H      -1.352738     -5.818822      2.312828
  H      -2.278653     -6.592475      0.998620
  C      -1.664107     -0.739051     -3.264491
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  C      -2.776385     -1.864584     -1.286864
  N      -3.186918     -1.892504      0.111987
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  C      -4.719396     -1.176501      1.873326
  C      -3.565627     -1.197918      2.870025
  C      -2.490622     -2.235444      2.483864
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  C      -0.665101     -0.718124      3.662165
  C       0.843632     -0.952338      3.817165
  C       1.115027     -2.095725      2.834674
  C      -0.074567     -3.040679      3.061653
  C      -2.069327     -1.858557      1.046729
  C     -10.363288      0.372855      4.793087
  C     -10.103094     -1.115123      5.021829
  C      -8.721682     -1.532446      4.521970
  N      -8.480295     -2.968164      4.587880
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  N      -2.901049     -7.505669      7.856930
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  C      -2.153537     -3.826074      7.237882
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  H      -1.122913      0.147429     -3.624769
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  H      -3.683728     -2.001693     -1.901100
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  H      -3.837099      0.127581      0.395181
  H      -5.036323     -1.012985     -0.273353
  H      -5.451416     -0.403368      2.154525
  H      -5.237713     -2.145516      1.903463
  H      -3.083538     -0.206676      2.886317
  H      -3.930156     -1.404995      3.884047
  H      -1.677448     -2.471697      4.420584
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  H      -1.110063     -0.202450      4.524754
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  H       1.071188     -1.286423      4.843142
  H       1.098707     -1.705080      1.803033
  H       2.088543     -2.584310      2.986372
  H       0.156008     -3.730919      3.886824
  H      -0.288463     -3.667308      2.185858
  H      -1.272549     -2.511951      0.660873
  H      -1.617804     -0.845944      1.107263
  H      -9.612538      0.990861      5.309230
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  H     -11.353507      0.669278      5.167112
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  H      -7.942626     -0.965579      5.087137
  H      -8.621527     -1.230859      3.464931
  H      -9.504641     -3.471791      6.342144
  H      -7.881387     -2.794290      6.627940
  H      -6.814840     -4.845202      6.272488
  H      -8.377240     -5.472964      6.807268
  H      -7.739470     -6.629601      4.717785
  H      -9.077137     -5.540201      4.336709
  H      -7.713813     -6.212532      2.023167
  H      -9.894902     -5.369738      2.124409
  H      -9.350348     -3.740955      2.540305
  H      -9.229157     -5.068477     -0.229875
  H      -9.966027     -3.503383      0.176422
  H      -7.747644     -2.549369      0.706600
  H      -7.453470     -3.433049     -0.803351
  H      -5.941463     -3.985642      1.434842
  H      -6.450925     -5.288338      0.368314
  H      -6.356833     -3.012849      4.502716
  H      -7.184406     -2.757849      2.965655
  H      -1.320851    -10.970441      9.563573
  H       0.010342    -10.185590     10.440392
  H       0.069856    -10.323133      8.670342
  H      -1.961781     -8.629571     10.262843
  H      -0.573231     -7.979638      9.386706
  H      -1.467297     -8.884394      7.237026
  H      -2.860739     -9.568630      8.084025
  H      -3.878573     -7.726309      9.755952
  H      -4.893239     -7.968715      8.316119
  H      -3.938081     -5.359323      9.585328
  H      -5.564320     -5.830823      9.101989
  H      -4.896449     -5.740772      6.701296
  H      -4.694539     -4.168620      7.467152
  H      -2.653563     -3.126934      6.546455
  H      -1.970296     -3.949742      9.411054
  H      -3.294234     -2.895147      8.886679
  H      -1.792196     -1.084346      8.463826
  H      -0.749385     -1.944523      9.597120
  H       0.770155     -2.244061      7.772199
  H      -0.440344     -1.609770      6.651707
  H      -0.110859     -4.497641      7.580612
  H      -0.377089     -3.909501      5.925810
  H      -1.870212     -5.873599      8.787385
  H      -1.118093     -6.536990      7.358863
  N      -4.370526     -3.095988      5.097917
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.733401060168
  N      -3.019690     -3.642005      2.599264
  C      -2.852528     -4.542064      1.448191
  C      -2.358806     -5.917499      1.875241
  N      -3.237359     -6.470215      2.904130
  C      -4.494456     -7.035232      2.407417
  C      -5.591837     -6.758941      3.425213
  N      -5.731074     -5.313637      3.688480
  Mo     -3.974557     -4.442516      4.177524
  N      -2.839377     -5.465812      5.490488
  C      -1.880998     -6.423876      4.933966
  C      -2.553413     -7.304900      3.891323
  H      -1.480644     -7.097416      5.700182
  H      -1.007592     -5.905655      4.490745
  H      -3.304950     -7.922049      4.403649
  H      -1.821626     -7.985326      3.411731
  H      -6.529027     -7.192209      3.049688
  H      -5.367057     -7.301278      4.363173
  H      -4.749888     -6.532428      1.464639
  H      -4.400480     -8.120587      2.203552
  H      -2.129712     -4.150844      0.722888
  H      -3.800970     -4.641564      0.890332
  H      -1.354219     -5.816789      2.311037
  H      -2.280898     -6.591305      0.997808
  C      -1.664514     -0.744683     -3.267890
  C      -2.024027     -0.622512     -1.788549
  C      -2.776937     -1.866754     -1.288411
  N      -3.186639     -1.892773      0.110719
  C      -4.215062     -0.918051      0.456099
  C      -4.717148     -1.173144      1.872351
  C      -3.562789     -1.195411      2.868308
  C      -2.489811     -2.235066      2.482329
  C      -1.276128     -2.132559      3.452015
  C      -0.661006     -0.721144      3.660220
  C       0.847477     -0.957975      3.813746
  C       1.116086     -2.101505      2.830652
  C      -0.074904     -3.044512      3.058430
  C      -2.068507     -1.859693      1.044843
  C     -10.368756      0.369347      4.802273
  C     -10.107572     -1.118958      5.027730
  C      -8.725657     -1.534154      4.527495
  N      -8.483282     -2.969832      4.590403
  C      -8.474148     -3.475091      5.967199
  C      -7.886769     -4.895305      6.014639
  C      -8.027365     -5.571698      4.654961
  C      -7.151385     -4.839627      3.605267
  C      -7.690660     -5.118442      2.163624
  C      -9.132822     -4.608191      1.894055
  C      -9.132987     -4.182403      0.420758
  C      -7.749425     -3.546926      0.248817
  C      -6.822514     -4.488178      1.034585
  C      -7.233383     -3.324101      3.908798
  C      -0.597918    -10.136207      9.529876
  C      -1.313128     -8.794082      9.390453
  C      -2.142930     -8.725232      8.097168
  N      -2.899729     -7.504222      7.855806
  C      -4.075096     -7.352843      8.726117
  C      -4.508305     -5.884051      8.799409
  C      -4.308742     -5.195801      7.452866
  C      -2.821184     -5.195557      6.972354
  C      -2.154249     -3.823762      7.238758
  C      -2.273158     -3.215627      8.648171
  C      -1.267868     -2.039495      8.640893
  C      -0.283424     -2.328286      7.472536
  C      -0.644261     -3.738089      6.979186
  C      -2.097636     -6.289805      7.787072
  H      -1.122256      0.140642     -3.629401
  H      -2.567954     -0.859289     -3.886995
  H      -1.027066     -1.624316     -3.449247
  H      -2.642800      0.275158     -1.628915
  H      -1.106650     -0.481175     -1.194316
  H      -3.684904     -2.003095     -1.901895
  H      -2.141851     -2.754983     -1.463791
  H      -3.833882      0.128443      0.392578
  H      -5.035043     -1.011047     -0.274323
  H      -5.447826     -0.398667      2.153362
  H      -5.236866     -2.141392      1.903626
  H      -3.079121     -0.204924      2.883273
  H      -3.926862     -1.400871      3.882802
  H      -1.675967     -2.473252      4.418580
  H      -0.837030     -0.081562      2.781555
  H      -1.104297     -0.205155      4.523477
  H       1.447182     -0.056981      3.618012
  H       1.075394     -1.292852      4.839384
  H       1.099532     -1.710509      1.799147
  H       2.088906     -2.591779      2.981351
  H       0.155208     -3.735274      3.883298
  H      -0.290642     -3.670630      2.182718
  H      -1.272858     -2.514514      0.659072
  H      -1.615560     -0.847669      1.104494
  H      -9.618677      0.986722      5.320144
  H     -10.325017      0.623155      3.731804
  H     -11.359351      0.664183      5.176557
  H     -10.205557     -1.348114      6.100502
  H     -10.867081     -1.724058      4.505526
  H      -7.947236     -0.967946      5.094195
  H      -8.625333     -1.230185      3.471152
  H      -9.508990     -3.477593      6.342696
  H      -7.886071     -2.800446      6.631371
  H      -6.819084     -4.850380      6.272825
  H      -8.382084     -5.479716      6.803950
  H      -7.741224     -6.631150      4.712504
  H      -9.078482     -5.540904      4.332182
  H      -7.707146     -6.209506      2.019268
  H      -9.890660     -5.372616      2.116841
  H      -9.351540     -3.743167      2.536809
  H      -9.219831     -5.065553     -0.235340
  H      -9.961877     -3.503138      0.171864
  H      -7.747461     -2.544141      0.709190
  H      -7.447097     -3.424436     -0.801528
  H      -5.939288     -3.976653      1.439738
  H      -6.442227     -5.278945      0.369613
  H      -6.359830     -3.012257      4.506584
  H      -7.186542     -2.755438      2.969373
  H      -1.319200    -10.967423      9.565381
  H       0.009056    -10.181077     10.445318
  H       0.072715    -10.318272      8.675391
  H      -1.964602     -8.627360     10.263459
  H      -0.574797     -7.975695      9.390647
  H      -1.462939     -8.881091      7.238730
  H      -2.857459     -9.567163      8.082452
  H      -3.880906     -7.727216      9.752600
  H      -4.892497     -7.969068      8.310479
  H      -3.941254     -5.360129      9.583708
  H      -5.566409     -5.832235      9.097437
  H      -4.895330     -5.739629      6.698047
  H      -4.695198     -4.168085      7.465516
  H      -2.655222     -3.124303      6.548449
  H      -1.977973     -3.952314      9.412624
  H      -3.295822     -2.891902      8.885579
  H      -1.787811     -1.084459      8.479189
  H      -0.745348     -1.955459      9.604382
  H       0.769892     -2.242541      7.775144
  H      -0.443010     -1.604440      6.659288
  H      -0.111015     -4.495271      7.578689
  H      -0.378374     -3.902696      5.925715
  H      -1.872489     -5.871194      8.788585
  H      -1.116995     -6.533512      7.361390
  N      -4.369456     -3.093918      5.097906
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.733403422690
  N      -3.018928     -3.642756      2.599968
  C      -2.851386     -4.542728      1.448826
  C      -2.358036     -5.918341      1.875794
  N      -3.236994     -6.471176      2.904300
  C      -4.493919     -7.036243      2.407206
  C      -5.591604     -6.759767      3.424640
  N      -5.730923     -5.314353      3.687417
  Mo     -3.974646     -4.443441      4.177598
  N      -2.840130     -5.467031      5.490868
  C      -1.881442     -6.424919      4.934683
  C      -2.553396     -7.305870      3.891709
  H      -1.481435     -7.098525      5.701076
  H      -1.007892     -5.906577      4.491905
  H      -3.305102     -7.923109      4.403681
  H      -1.821347     -7.986225      3.412400
  H      -6.528645     -7.193224      3.049065
  H      -5.367024     -7.301804      4.362822
  H      -4.749053     -6.533540      1.464300
  H      -4.399874     -8.121621      2.203485
  H      -2.128268     -4.151510      0.723853
  H      -3.799610     -4.642011      0.890588
  H      -1.353566     -5.817897      2.311916
  H      -2.279919     -6.592009      0.998267
  C      -1.663705     -0.741037     -3.265733
  C      -2.024055     -0.620064     -1.786499
  C      -2.776379     -1.865127     -1.287514
  N      -3.186597     -1.892337      0.111441
  C      -4.215711     -0.918441      0.457046
  C      -4.718109     -1.174682      1.872968
  C      -3.564082     -1.196710      2.869345
  C      -2.490163     -2.235349      2.483195
  C      -1.276797     -2.131835      3.453137
  C      -0.662909     -0.719877      3.661322
  C       0.845762     -0.955380      3.815107
  C       1.115514     -2.098815      2.832222
  C      -0.074715     -3.042790      3.059898
  C      -2.068782     -1.859114      1.045934
  C     -10.366457      0.370871      4.797436
  C     -10.105520     -1.117191      5.024777
  C      -8.723873     -1.533359      4.524608
  N      -8.481818     -2.969018      4.589147
  C      -8.471921     -3.472591      5.966531
  C      -7.884472     -4.892748      6.015325
  C      -8.026329     -5.570948      4.656666
  C      -7.151293     -4.840268      3.605210
  C      -7.692710     -5.119892      2.164570
  C      -9.134508     -4.607843      1.896606
  C      -9.136270     -4.183814      0.422806
  C      -7.752086     -3.550451      0.248053
  C      -6.825277     -4.491905      1.033697
  C      -7.232447     -3.324439      3.907257
  C      -0.598351    -10.138405      9.528016
  C      -1.312945     -8.795869      9.389377
  C      -2.144085     -8.726547      8.096974
  N      -2.900380     -7.505074      7.856336
  C      -4.074751     -7.352808      8.727891
  C      -4.507213     -5.883782      8.801175
  C      -4.308627     -5.196145      7.454179
  C      -2.821435     -5.196550      6.972599
  C      -2.153850     -3.824998      7.238239
  C      -2.271927     -3.215496      8.646973
  C      -1.270775     -2.036181      8.634578
  C      -0.281815     -2.330189      7.471078
  C      -0.643733     -3.740356      6.979012
  C      -2.097566     -6.291154      7.786560
  H      -1.121906      0.144911     -3.626406
  H      -2.566742     -0.855921     -3.885372
  H      -1.025495     -1.620072     -3.447309
  H      -2.643498      0.277099     -1.626599
  H      -1.107069     -0.478479     -1.191722
  H      -3.683990     -2.001654     -1.901483
  H      -2.140643     -2.752827     -1.463241
  H      -3.835139      0.128325      0.394284
  H      -5.035392     -1.011467     -0.273706
  H      -5.449452     -0.400900      2.154148
  H      -5.237151     -2.143304      1.903537
  H      -3.081123     -0.205887      2.885103
  H      -3.928441     -1.403081      3.883560
  H      -1.676603     -2.472771      4.419640
  H      -0.839377     -0.080513      2.782587
  H      -1.106777     -0.204202      4.524471
  H       1.444715     -0.053897      3.619336
  H       1.073810     -1.289925      4.840828
  H       1.098860     -1.707989      1.800653
  H       2.088714     -2.588250      2.983201
  H       0.155849     -3.733240      3.884899
  H      -0.289760     -3.669237      2.184256
  H      -1.272660     -2.513303      0.660070
  H      -1.616378     -0.846878      1.106156
  H      -9.616048      0.988770      5.314205
  H     -10.323064      0.623249      3.726614
  H     -11.356845      0.666428      5.171698
  H     -10.203190     -1.344893      6.097886
  H     -10.865346     -1.722809      4.503636
  H      -7.945120     -0.966655      5.090358
  H      -8.623800     -1.230690      3.467867
  H      -9.506551     -3.474646      6.342601
  H      -7.883501     -2.797132      6.629571
  H      -6.816536     -4.847468      6.272467
  H      -8.379051     -5.476110      6.805873
  H      -7.740142     -6.630315      4.715351
  H      -9.077738     -5.540592      4.334801
  H      -7.710965     -6.211041      2.021293
  H      -9.893142     -5.370848      2.121503
  H      -9.350900     -3.741647      2.538617
  H      -9.225343     -5.067636     -0.232093
  H      -9.964581     -3.503697      0.174324
  H      -7.748103     -2.547071      0.707136
  H      -7.451138     -3.429727     -0.802884
  H      -5.940958     -3.980928      1.437095
  H      -6.446777     -5.283875      0.369142
  H      -6.358353     -3.012325      4.504177
  H      -7.186004     -2.756782      2.967192
  H      -1.320074    -10.969204      9.564268
  H       0.009535    -10.183620     10.442836
  H       0.071307    -10.320851      8.672848
  H      -1.963390     -8.628814     10.263083
  H      -0.574163     -7.977891      9.388780
  H      -1.465083     -8.882850      7.237837
  H      -2.859126     -9.568058      8.083037
  H      -3.879656     -7.726962      9.754277
  H      -4.892933     -7.968743      8.313362
  H      -3.939091     -5.359854      9.584696
  H      -5.564991     -5.831380      9.100256
  H      -4.896007     -5.740063      6.700038
  H      -4.694678     -4.168263      7.466722
  H      -2.654333     -3.125711      6.547313
  H      -1.971242     -3.949917      9.411516
  H      -3.295027     -2.895177      8.887167
  H      -1.793802     -1.084389      8.463795
  H      -0.752000     -1.942916      9.599231
  H       0.770364     -2.246620      7.778201
  H      -0.435624     -1.607554      6.655704
  H      -0.111291     -4.497491      7.579282
  H      -0.377744     -3.906222      5.925789
  H      -1.870940     -5.872635      8.787725
  H      -1.117594     -6.535548      7.359644
  N      -4.370033     -3.094954      5.097922
138
Coordinates from ORCA-job /scratch/magstr/orcajob__5661796-nFYb/orca E -6290.733403849430
  N      -3.019165     -3.642895      2.600005
  C      -2.851749     -4.542757      1.448768
  C      -2.358279     -5.918400      1.875571
  N      -3.237029     -6.471285      2.904243
  C      -4.493979     -7.036531      2.407346
  C      -5.591583     -6.760006      3.424862
  N      -5.731009     -5.314533      3.687369
  Mo     -3.974791     -4.443662      4.177616
  N      -2.840158     -5.467232      5.490803
  C      -1.881302     -6.424864      4.934490
  C      -2.553175     -7.305919      3.891544
  H      -1.481032     -7.098402      5.700818
  H      -1.007929     -5.906298      4.491626
  H      -3.304714     -7.923335      4.403546
  H      -1.821046     -7.986096      3.412112
  H      -6.528620     -7.193639      3.049506
  H      -5.366812     -7.301816      4.363129
  H      -4.749248     -6.533963      1.464409
  H      -4.399848     -8.121924      2.203763
  H      -2.128791     -4.151429      0.723703
  H      -3.800054     -4.642068      0.890671
  H      -1.353730     -5.817960      2.311506
  H      -2.280339     -6.592035      0.998002
  C      -1.663188     -0.740166     -3.265166
  C      -2.023853     -0.619478     -1.785985
  C      -2.776036     -1.864768     -1.287343
  N      -3.186577     -1.892247      0.111511
  C      -4.215976     -0.918612      0.456996
  C      -4.718729     -1.175205      1.872724
  C      -3.564962     -1.197067      2.869395
  C      -2.490666     -2.235384      2.483419
  C      -1.277601     -2.131632      3.453760
  C      -0.663978     -0.719553      3.661979
  C       0.844757     -0.954725      3.815655
  C       1.114690     -2.098222      2.832891
  C      -0.075277     -3.042421      3.060917
  C      -2.068992     -1.858984      1.046287
  C     -10.365220      0.371952      4.795572
  C     -10.104536     -1.116047      5.023601
  C      -8.723036     -1.532736      4.523455
  N      -8.481243     -2.968404      4.588677
  C      -8.471128     -3.471275      5.966307
  C      -7.883869     -4.891495      6.015688
  C      -8.026209     -5.570410      4.657431
  C      -7.151358     -4.840398      3.605343
  C      -7.693320     -5.120441      2.165010
  C      -9.135049     -4.608109      1.897379
  C      -9.137360     -4.185184      0.423278
  C      -7.753117     -3.552222      0.247488
  C      -6.826119     -4.493148      1.033560
  C      -7.232101     -3.324404      3.906697
  C      -0.597534    -10.138801      9.526493
  C      -1.312074     -8.796187      9.388346
  C      -2.144242     -8.726837      8.096607
  N      -2.900465     -7.505232      7.856422
  C      -4.074353     -7.352788      8.728578
  C      -4.506922     -5.883769      8.801459
  C      -4.308547     -5.196509      7.454235
  C      -2.821382     -5.196774      6.972521
  C      -2.153665     -3.825259      7.238232
  C      -2.271972     -3.215737      8.646895
  C      -1.272050     -2.035596      8.633650
  C      -0.280224     -2.331647      7.473016
  C      -0.643392     -3.741179      6.979706
  C      -2.097488     -6.291454      7.786363
  H      -1.121506      0.145946     -3.625613
  H      -2.566087     -0.855143     -3.884990
  H      -1.024780     -1.619056     -3.446752
  H      -2.643516      0.277532     -1.626083
  H      -1.107024     -0.477815     -1.190986
  H      -3.683484     -2.001393     -1.901530
  H      -2.140065     -2.752306     -1.463032
  H      -3.835581      0.128236      0.394562
  H      -5.035403     -1.011659     -0.274037
  H      -5.450327     -0.401630      2.153810
  H      -5.237530     -2.143967      1.903034
  H      -3.082288     -0.206107      2.885421
  H      -3.929504     -1.403677      3.883500
  H      -1.677675     -2.472536      4.420160
  H      -0.840657     -0.080162      2.783310
  H      -1.107896     -0.204026      4.525193
  H       1.443509     -0.053130      3.619789
  H       1.072940     -1.289171      4.841381
  H       1.097835     -1.707571      1.801259
  H       2.088023     -2.587398      2.983852
  H       0.155500     -3.732410      3.886251
  H      -0.290198     -3.669326      2.185578
  H      -1.272701     -2.513060      0.660561
  H      -1.616698     -0.846707      1.106681
  H      -9.614634      0.989962      5.311949
  H     -10.321919      0.623807      3.724623
  H     -11.355508      0.667868      5.169818
  H     -10.202118     -1.343207      6.096835
  H     -10.864541     -1.721781      4.502855
  H      -7.944090     -0.965891      5.088800
  H      -8.623053     -1.230622      3.466546
  H      -9.505682     -3.472990      6.342583
  H      -7.882476     -2.795557      6.628876
  H      -6.815847     -4.846228      6.272473
  H      -8.378288     -5.474351      6.806707
  H      -7.740149     -6.629779      4.716594
  H      -9.077705     -5.540072      4.335852
  H      -7.711972     -6.211633      2.022150
  H      -9.893844     -5.370664      2.123264
  H      -9.350863     -3.741326      2.538810
  H      -9.226933     -5.069450     -0.230951
  H      -9.965613     -3.505040      0.174668
  H      -7.748780     -2.548473      0.705750
  H      -7.452565     -3.432413     -0.803665
  H      -5.941802     -3.981805      1.436479
  H      -6.447603     -5.285529      0.369512
  H      -6.357777     -3.012198      4.503266
  H      -7.185795     -2.757225      2.966332
  H      -1.319321    -10.969519      9.563347
  H       0.011079    -10.184056     10.440828
  H       0.071413    -10.321358      8.670792
  H      -1.961779     -8.628973     10.262569
  H      -0.573176     -7.978311      9.387087
  H      -1.465969     -8.883383      7.236939
  H      -2.859488     -9.568187      8.083350
  H      -3.878641     -7.726478      9.755019
  H      -4.892651     -7.969025      8.314729
  H      -3.938764     -5.359566      9.584769
  H      -5.564670     -5.831333      9.100641
  H      -4.895870     -5.740791      6.700312
  H      -4.694824     -4.168716      7.466518
  H      -2.653878     -3.125875      6.547224
  H      -1.970520     -3.949866      9.411433
  H      -3.295275     -2.896180      8.887263
  H      -1.795996     -1.085027      8.458828
  H      -0.755607     -1.938694      9.599187
  H       0.771139     -2.250816      7.783652
  H      -0.429387     -1.608288      6.657429
  H      -0.111777     -4.499140      7.579633
  H      -0.376965     -3.906547      5.926498
  H      -1.870555     -5.872891      8.787455
  H      -1.117678     -6.536050      7.359214
  N      -4.370185     -3.095170      5.097949
