137
Coordinates from ORCA-job /scratch/magstr/orcajob__5661795-WhhW/orca E -6235.851574023581
  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
137
Coordinates from ORCA-job /scratch/magstr/orcajob__5661795-WhhW/orca E -6235.868178594726
  N      -3.178548     -3.637413      2.201420
  C      -3.107563     -4.614410      1.123418
  C      -2.531223     -5.913704      1.689545
  N      -3.318985     -6.302724      2.878778
  C      -4.517650     -7.068096      2.495455
  C      -5.574683     -6.943556      3.590353
  N      -5.770438     -5.540064      3.951127
  Mo     -4.009762     -4.494924      3.844218
  N      -2.737622     -5.111990      5.297093
  C      -1.751168     -6.010991      4.715715
  C      -2.489782     -7.037397      3.861390
  H      -1.142093     -6.555790      5.450097
  H      -1.042996     -5.452240      4.074504
  H      -3.147966     -7.595785      4.536762
  H      -1.804994     -7.741922      3.355592
  H      -6.487127     -7.426028      3.206680
  H      -5.260506     -7.532889      4.475738
  H      -4.926585     -6.618369      1.580899
  H      -4.268823     -8.126599      2.291400
  H      -2.491894     -4.286960      0.278335
  H      -4.110356     -4.821838      0.699108
  H      -1.500188     -5.716975      2.008607
  H      -2.521243     -6.727483      0.942654
  C      -0.357798     -1.075990     -3.441062
  C      -1.079285     -0.883419     -2.106847
  C      -1.945975     -2.107964     -1.760117
  N      -2.707754     -2.060554     -0.520201
  C      -3.750843     -1.048824     -0.478016
  C      -4.649914     -1.340169      0.718191
  C      -3.847556     -1.274452      2.017526
  C      -2.658454     -2.274899      1.995993
  C      -1.692038     -1.977832      3.195327
  C      -1.313322     -0.494728      3.432025
  C       0.179185     -0.494373      3.794101
  C       0.739591     -1.640582      2.948153
  C      -0.331759     -2.725476      3.106892
  C      -1.883127     -2.013325      0.680234
  C     -10.265741     -0.048137      5.831745
  C     -10.053033     -1.562937      5.851567
  C      -8.619450     -1.934651      5.462041
  N      -8.443449     -3.361560      5.236677
  C      -8.610205     -4.149577      6.458350
  C      -8.027979     -5.557283      6.275807
  C      -8.106450     -5.974889      4.807807
  C      -7.163565     -5.087865      3.941774
  C      -7.726904     -5.061738      2.470090
  C      -9.155187     -4.476120      2.317302
  C      -9.130128     -3.664239      1.015994
  C      -7.718306     -3.075230      0.996337
  C      -6.845289     -4.234049      1.500314
  C      -7.178304     -3.673510      4.578993
  C      -1.407506     -9.933048      9.771251
  C      -1.989122     -8.577237      9.369517
  C      -2.268960     -8.507740      7.856322
  N      -2.924007     -7.305906      7.366837
  C      -4.346070     -7.192252      7.718533
  C      -4.687751     -5.793519      8.227940
  C      -4.247191     -4.746178      7.205282
  C      -2.751801     -4.903596      6.756995
  C      -1.964869     -3.599421      7.113905
  C      -2.218557     -2.986571      8.518344
  C      -0.879344     -2.350353      8.967424
  C       0.022165     -2.400012      7.724497
  C      -0.430850     -3.687091      7.033255
  C      -2.165568     -6.082607      7.568357
  H       0.260337     -0.202678     -3.682437
  H      -1.080306     -1.219783     -4.255140
  H       0.294921     -1.958204     -3.405444
  H      -1.715822      0.011290     -2.160007
  H      -0.338703     -0.720115     -1.310655
  H      -2.667818     -2.271821     -2.576817
  H      -1.294930     -2.997350     -1.714049
  H      -3.332921     -0.021214     -0.382550
  H      -4.325748     -1.096303     -1.414600
  H      -5.483581     -0.624493      0.748300
  H      -5.060702     -2.350474      0.602766
  H      -3.491332     -0.245232      2.168060
  H      -4.502493     -1.551516      2.857362
  H      -2.226628     -2.383873      4.070809
  H      -1.448773      0.089428      2.511721
  H      -1.928781     -0.025895      4.210353
  H       0.661216      0.471009      3.591051
  H       0.314646     -0.727425      4.858810
  H       0.821942     -1.325809      1.897620
  H       1.729877     -1.975673      3.283527
  H      -0.156259     -3.257711      4.049786
  H      -0.310138     -3.474539      2.307520
  H      -1.064651     -2.735076      0.555375
  H      -1.419399     -1.011812      0.791446
  H      -9.576746      0.450469      6.525997
  H     -10.090280      0.356311      4.826544
  H     -11.290800      0.204082      6.128524
  H     -10.279185     -1.946834      6.855823
  H     -10.740975     -2.048612      5.144885
  H      -7.922116     -1.557540      6.245183
  H      -8.373184     -1.417760      4.521685
  H      -9.686495     -4.217407      6.676077
  H      -8.122756     -3.648608      7.324540
  H      -6.975886     -5.573553      6.582021
  H      -8.572547     -6.267640      6.911811
  H      -7.851885     -7.036072      4.711233
  H      -9.137201     -5.846844      4.454595
  H      -7.745786     -6.110254      2.134403
  H      -9.919466     -5.263356      2.285615
  H      -9.378405     -3.820948      3.166443
  H      -9.264248     -4.328819      0.148993
  H      -9.916308     -2.897715      0.982232
  H      -7.662476     -2.216777      1.681866
  H      -7.419912     -2.728300     -0.000973
  H      -5.925077     -3.898923      2.008519
  H      -6.546499     -4.852659      0.643133
  H      -6.337449     -3.636073      5.303311
  H      -6.994714     -2.921617      3.802172
  H      -2.107683    -10.743328      9.529269
  H      -1.201886     -9.968539     10.848109
  H      -0.467526    -10.125076      9.237130
  H      -2.923629     -8.399107      9.922344
  H      -1.284146     -7.780343      9.645621
  H      -1.312613     -8.611439      7.315951
  H      -2.898678     -9.365454      7.570593
  H      -4.626706     -7.945882      8.472887
  H      -4.948201     -7.394468      6.813146
  H      -4.203756     -5.618766      9.199965
  H      -5.771440     -5.723795      8.396463
  H      -4.846437     -4.880121      6.291478
  H      -4.440277     -3.745593      7.612384
  H      -2.278837     -2.865816      6.352859
  H      -2.536991     -3.754309      9.235237
  H      -3.013024     -2.230920      8.480079
  H      -1.011925     -1.328979      9.345789
  H      -0.427238     -2.945475      9.772706
  H       1.090756     -2.399219      7.976073
  H      -0.179895     -1.535199      7.077722
  H      -0.055031     -4.544311      7.609228
  H      -0.071042     -3.781428      6.001988
  H      -2.126454     -5.766700      8.629895
  H      -1.128402     -6.290414      7.278594
137
Coordinates from ORCA-job /scratch/magstr/orcajob__5661795-WhhW/orca E -6235.874701600699
  N      -3.193258     -3.666733      2.221821
  C      -3.088840     -4.633452      1.128035
  C      -2.490676     -5.925245      1.685992
  N      -3.280863     -6.348397      2.876206
  C      -4.478556     -7.134233      2.480783
  C      -5.546856     -7.024233      3.565077
  N      -5.741558     -5.612175      3.915696
  Mo     -4.005370     -4.560638      3.844315
  N      -2.741884     -5.157456      5.301741
  C      -1.729544     -6.055038      4.736320
  C      -2.441597     -7.084223      3.868857
  H      -1.125934     -6.595354      5.482391
  H      -1.010511     -5.490740      4.109980
  H      -3.103793     -7.659419      4.528782
  H      -1.746283     -7.776406      3.358204
  H      -6.458299     -7.507160      3.173368
  H      -5.244923     -7.614277      4.454785
  H      -4.880001     -6.683476      1.561519
  H      -4.208382     -8.187699      2.272210
  H      -2.469730     -4.279417      0.292189
  H      -4.081686     -4.854869      0.686534
  H      -1.464512     -5.716441      2.018175
  H      -2.462470     -6.736715      0.935589
  C      -0.568157     -0.918771     -3.399242
  C      -1.263358     -0.771596     -2.044092
  C      -2.101543     -2.017994     -1.706243
  N      -2.835150     -2.016385     -0.445490
  C      -3.897524     -1.023203     -0.352408
  C      -4.760507     -1.347908      0.862521
  C      -3.917210     -1.304640      2.138087
  C      -2.710183     -2.278508      2.058839
  C      -1.727720     -1.995458      3.247136
  C      -1.353341     -0.511825      3.505432
  C       0.149603     -0.507121      3.834639
  C       0.700648     -1.640800      2.960414
  C      -0.363150     -2.736701      3.121140
  C      -1.973145     -1.984046      0.732736
  C      -9.975540      0.122782      5.649053
  C      -9.819181     -1.397780      5.727072
  C      -8.417945     -1.845003      5.303146
  N      -8.297188     -3.287555      5.141410
  C      -8.457432     -4.016737      6.405487
  C      -7.931544     -5.454093      6.271833
  C      -8.062587     -5.941254      4.827983
  C      -7.122595     -5.121369      3.899800
  C      -7.710744     -5.153204      2.443371
  C      -9.136822     -4.552971      2.285697
  C      -9.122986     -3.808210      0.941899
  C      -7.698850     -3.244706      0.866299
  C      -6.834104     -4.390631      1.415143
  C      -7.066339     -3.672843      4.458419
  C      -1.440036     -9.946004      9.818254
  C      -2.024891     -8.593974      9.403615
  C      -2.290461     -8.528850      7.888236
  N      -2.945229     -7.329039      7.386123
  C      -4.373591     -7.216308      7.733244
  C      -4.717664     -5.812964      8.229853
  C      -4.270552     -4.767952      7.205994
  C      -2.770332     -4.927617      6.770050
  C      -1.991599     -3.621867      7.126641
  C      -2.250660     -3.009987      8.535069
  C      -0.911870     -2.365860      8.987165
  C      -0.006910     -2.409535      7.742395
  C      -0.454921     -3.695948      7.042582
  C      -2.185973     -6.102612      7.583201
  H       0.032596     -0.029300     -3.639476
  H      -1.305737     -1.057520     -4.205497
  H       0.103209     -1.792172     -3.403417
  H      -1.915979      0.116454     -2.058412
  H      -0.507427     -0.610168     -1.258155
  H      -2.838683     -2.177141     -2.513629
  H      -1.433987     -2.899457     -1.698586
  H      -3.492329      0.011731     -0.249352
  H      -4.495370     -1.058503     -1.277566
  H      -5.604016     -0.643199      0.933330
  H      -5.170068     -2.360590      0.734650
  H      -3.571515     -0.272087      2.307353
  H      -4.536397     -1.610782      3.000781
  H      -2.247833     -2.413786      4.129267
  H      -1.514297      0.088411      2.596280
  H      -1.961554     -0.059816      4.302333
  H       0.622964      0.466972      3.639252
  H       0.311214     -0.754677      4.895525
  H       0.760216     -1.308342      1.910543
  H       1.703304     -1.974853      3.267375
  H      -0.167224     -3.288949      4.051557
  H      -0.355736     -3.475973      2.308398
  H      -1.148230     -2.695261      0.572340
  H      -1.511300     -0.979811      0.852329
  H      -9.241237      0.628287      6.295709
  H      -9.822292      0.480796      4.619092
  H     -10.979760      0.434104      5.971391
  H     -10.024323     -1.732397      6.756430
  H     -10.553884     -1.889594      5.068535
  H      -7.675406     -1.457580      6.042192
  H      -8.182477     -1.381567      4.330097
  H      -9.528916     -4.031133      6.662849
  H      -7.924895     -3.493473      7.233871
  H      -6.869673     -5.489263      6.551216
  H      -8.475836     -6.115321      6.962425
  H      -7.833738     -7.014619      4.767860
  H      -9.101738     -5.807742      4.492105
  H      -7.754144     -6.219460      2.164410
  H      -9.916069     -5.328897      2.315645
  H      -9.335167     -3.848819      3.106984
  H      -9.284878     -4.514793      0.109743
  H      -9.900890     -3.031297      0.880194
  H      -7.615063     -2.351602      1.508721
  H      -7.405779     -2.948005     -0.151826
  H      -5.899321     -4.040881      1.885164
  H      -6.552671     -5.058716      0.586567
  H      -6.189551     -3.618298      5.149185
  H      -6.882957     -2.963271      3.638652
  H      -2.133160    -10.765825      9.571920
  H      -1.242782     -9.982492     10.899746
  H      -0.490312    -10.140380      9.294843
  H      -2.967590     -8.415381      9.947979
  H      -1.328243     -7.788414      9.686506
  H      -1.326947     -8.635761      7.355749
  H      -2.913274     -9.393959      7.599244
  H      -4.652174     -7.965228      8.495828
  H      -4.980179     -7.432428      6.831088
  H      -4.237999     -5.631047      9.205819
  H      -5.804164     -5.741885      8.395654
  H      -4.874240     -4.904187      6.293692
  H      -4.467205     -3.760319      7.597315
  H      -2.314544     -2.888055      6.365631
  H      -2.567171     -3.781708      9.252850
  H      -3.055172     -2.261892      8.496427
  H      -1.048012     -1.344738      9.372103
  H      -0.456509     -2.961665      9.793750
  H       1.064689     -2.400778      7.992700
  H      -0.213128     -1.540141      7.097857
  H      -0.072520     -4.557180      7.614950
  H      -0.093204     -3.787527      6.008765
  H      -2.142714     -5.779792      8.645184
  H      -1.145964     -6.309471      7.296195
137
Coordinates from ORCA-job /scratch/magstr/orcajob__5661795-WhhW/orca E -6235.878514575954
  N      -3.211140     -3.694912      2.256496
  C      -3.066469     -4.652425      1.156041
  C      -2.455443     -5.936333      1.713317
  N      -3.255103     -6.386198      2.893087
  C      -4.443532     -7.186143      2.473151
  C      -5.534508     -7.085653      3.533532
  N      -5.727605     -5.670540      3.875308
  Mo     -4.013336     -4.617380      3.859521
  N      -2.758807     -5.199280      5.322676
  C      -1.729646     -6.096955      4.775540
  C      -2.417314     -7.124651      3.893311
  H      -1.137844     -6.635370      5.532703
  H      -0.996786     -5.529720      4.167719
  H      -3.087182     -7.714989      4.532389
  H      -1.712230     -7.804133      3.379493
  H      -6.441870     -7.563715      3.124794
  H      -5.256568     -7.676322      4.429839
  H      -4.824899     -6.734754      1.545922
  H      -4.152328     -8.233843      2.264859
  H      -2.436484     -4.279278      0.336062
  H      -4.045189     -4.884278      0.690239
  H      -1.437785     -5.719690      2.066568
  H      -2.406363     -6.745277      0.961160
  C      -0.776755     -0.765682     -3.339610
  C      -1.445394     -0.665644     -1.968056
  C      -2.250298     -1.935756     -1.641792
  N      -2.955134     -1.980993     -0.364950
  C      -4.034829     -1.011376     -0.226282
  C      -4.862211     -1.371023      1.002392
  C      -3.986241     -1.344518      2.255473
  C      -2.762669     -2.287459      2.125449
  C      -1.762531     -2.013172      3.296833
  C      -1.390879     -0.529464      3.564866
  C       0.120726     -0.517532      3.852493
  C       0.655789     -1.641221      2.955391
  C      -0.397283     -2.745365      3.131238
  C      -2.062382     -1.957452      0.790762
  C      -9.731252      0.248163      5.487085
  C      -9.628565     -1.273622      5.597931
  C      -8.257136     -1.782960      5.152079
  N      -8.186557     -3.233077      5.030784
  C      -8.355597     -3.922163      6.317933
  C      -7.886290     -5.381806      6.221941
  C      -8.045736     -5.910166      4.798185
  C      -7.096525     -5.144871      3.837285
  C      -7.686847     -5.217016      2.388302
  C      -9.111666     -4.615960      2.212750
  C      -9.097182     -3.919034      0.843220
  C      -7.669677     -3.366454      0.746660
  C      -6.808892     -4.496564      1.332382
  C      -6.986131     -3.676988      4.333915
  C      -1.467992     -9.952484      9.870724
  C      -2.047748     -8.600955      9.451156
  C      -2.323687     -8.542082      7.938273
  N      -2.971598     -7.340225      7.432072
  C      -4.394355     -7.209358      7.798286
  C      -4.715531     -5.797441      8.282095
  C      -4.268441     -4.767537      7.243095
  C      -2.778310     -4.946537      6.795778
  C      -1.987845     -3.647528      7.134610
  C      -2.219746     -3.033021      8.548274
  C      -0.869066     -2.398506      8.978898
  C       0.015346     -2.446716      7.719171
  C      -0.453367     -3.726312      7.021159
  C      -2.196729     -6.120798      7.608928
  H      -0.198433      0.140128     -3.575715
  H      -1.526513     -0.902292     -4.135831
  H      -0.086868     -1.624338     -3.381486
  H      -2.114795      0.210255     -1.944815
  H      -0.677306     -0.503226     -1.193628
  H      -3.000077     -2.093056     -2.438383
  H      -1.565861     -2.804231     -1.671157
  H      -3.647119      0.030154     -0.116441
  H      -4.652230     -1.039423     -1.139063
  H      -5.714108     -0.680707      1.109485
  H      -5.267031     -2.384068      0.860686
  H      -3.653536     -0.309952      2.441449
  H      -4.571592     -1.675703      3.134125
  H      -2.263478     -2.438221      4.186883
  H      -1.581737      0.080396      2.667058
  H      -1.984938     -0.090796      4.379898
  H       0.583274      0.461800      3.656068
  H       0.313943     -0.772268      4.906826
  H       0.685518     -1.298621      1.906920
  H       1.669676     -1.970616      3.229477
  H      -0.176280     -3.310117      4.048864
  H      -0.408492     -3.477079      2.311324
  H      -1.232640     -2.654972      0.599072
  H      -1.604945     -0.950912      0.915627
  H      -8.963021      0.744014      6.101958
  H      -9.590572      0.578301      4.445456
  H     -10.713986      0.608501      5.825447
  H      -9.822071     -1.578062      6.639385
  H     -10.398367     -1.755495      4.971879
  H      -7.481312     -1.400741      5.859974
  H      -8.025323     -1.356311      4.161282
  H      -9.422000     -3.885013      6.593327
  H      -7.792153     -3.394311      7.122430
  H      -6.823848     -5.445075      6.491161
  H      -8.440213     -6.000945      6.943699
  H      -7.838523     -6.990047      4.761536
  H      -9.086301     -5.768290      4.467469
  H      -7.739876     -6.292066      2.145989
  H      -9.895274     -5.385553      2.277646
  H      -9.305834     -3.881840      3.010020
  H      -9.265246     -4.652456      0.035253
  H      -9.872481     -3.141950      0.754201
  H      -7.580730     -2.454435      1.360916
  H      -7.369265     -3.098291     -0.277553
  H      -5.871405     -4.132625      1.784291
  H      -6.526307     -5.195087      0.529240
  H      -6.082696     -3.612679      4.998815
  H      -6.801443     -3.001452      3.486524
  H      -2.165620    -10.772261      9.634220
  H      -1.261918     -9.988212     10.951007
  H      -0.522386    -10.158928      9.343105
  H      -2.985272     -8.411436     10.001749
  H      -1.347222     -7.795457      9.726529
  H      -1.365321     -8.663432      7.398695
  H      -2.953296     -9.406043      7.658601
  H      -4.666200     -7.945804      8.575601
  H      -5.020763     -7.433690      6.911476
  H      -4.222477     -5.610169      9.251117
  H      -5.798707     -5.711774      8.462699
  H      -4.887594     -4.902610      6.340993
  H      -4.450853     -3.750755      7.617517
  H      -2.324317     -2.911958      6.380268
  H      -2.530382     -3.802484      9.271602
  H      -3.023340     -2.283071      8.522680
  H      -0.989928     -1.377847      9.370747
  H      -0.404915     -2.999139      9.777424
  H       1.091682     -2.442299      7.949410
  H      -0.196001     -1.572694      7.081571
  H      -0.065515     -4.593595      7.582237
  H      -0.109804     -3.818878      5.981093
  H      -2.129927     -5.790220      8.668288
  H      -1.162638     -6.340408      7.310184
137
Coordinates from ORCA-job /scratch/magstr/orcajob__5661795-WhhW/orca E -6235.881258469411
  N      -3.227843     -3.714368      2.268565
  C      -3.039150     -4.660648      1.165368
  C      -2.416625     -5.935903      1.725404
  N      -3.224056     -6.410968      2.891470
  C      -4.396828     -7.227012      2.446650
  C      -5.509841     -7.140144      3.484360
  N      -5.709045     -5.727197      3.823331
  Mo     -4.021470     -4.663987      3.855547
  N      -2.773831     -5.229662      5.325678
  C      -1.726159     -6.120457      4.796768
  C      -2.386760     -7.147192      3.896033
  H      -1.148249     -6.659342      5.562453
  H      -0.979873     -5.546520      4.211333
  H      -3.061299     -7.755734      4.513092
  H      -1.668218     -7.810259      3.380074
  H      -6.411186     -7.617156      3.061625
  H      -5.248415     -7.730583      4.385057
  H      -4.761209     -6.777936      1.512050
  H      -4.081315     -8.267592      2.240825
  H      -2.393786     -4.271768      0.364101
  H      -4.001179     -4.902176      0.671898
  H      -1.409120     -5.709102      2.100030
  H      -2.343454     -6.741291      0.971413
  C      -0.942560     -0.640325     -3.300174
  C      -1.582855     -0.576627     -1.914627
  C      -2.372488     -1.858637     -1.601360
  N      -3.049538     -1.940124     -0.311375
  C      -4.130659     -0.979499     -0.130420
  C      -4.931208     -1.363516      1.106954
  C      -4.029090     -1.369196      2.340228
  C      -2.800937     -2.294458      2.164335
  C      -1.783753     -2.039485      3.322222
  C      -1.402965     -0.560314      3.605653
  C       0.113281     -0.555701      3.863013
  C       0.627975     -1.669730      2.943531
  C      -0.424411     -2.772609      3.123849
  C      -2.131130     -1.933337      0.823246
  C      -9.482459      0.327863      5.407569
  C      -9.424860     -1.192894      5.541216
  C      -8.090015     -1.753851      5.052892
  N      -8.064781     -3.207765      4.962406
  C      -8.217899     -3.864199      6.268191
  C      -7.801426     -5.339863      6.195355
  C      -8.010247     -5.897379      4.791933
  C      -7.070062     -5.178697      3.789073
  C      -7.683132     -5.280301      2.356571
  C      -9.103053     -4.666609      2.188795
  C      -9.099729     -4.001121      0.804183
  C      -7.667632     -3.468965      0.680021
  C      -6.812694     -4.598662      1.272581
  C      -6.908279     -3.699543      4.232015
  C      -1.523928     -9.925323      9.955015
  C      -2.105572     -8.584312      9.510959
  C      -2.351161     -8.540904      7.992831
  N      -2.993986     -7.348187      7.461417
  C      -4.421893     -7.217792      7.802667
  C      -4.757145     -5.801129      8.261995
  C      -4.290480     -4.780144      7.223490
  C      -2.798371     -4.959948      6.801659
  C      -2.013763     -3.657803      7.132487
  C      -2.247596     -3.035035      8.542678
  C      -0.899530     -2.395485      8.970090
  C      -0.014610     -2.447115      7.711727
  C      -0.479632     -3.728622      7.017406
  C      -2.224876     -6.125865      7.633806
  H      -0.374353      0.272990     -3.530147
  H      -1.705931     -0.764598     -4.085012
  H      -0.248481     -1.492692     -3.377530
  H      -2.255408      0.294777     -1.855191
  H      -0.801220     -0.424326     -1.152235
  H      -3.136317     -2.003876     -2.386471
  H      -1.684339     -2.721800     -1.666949
  H      -3.746061      0.062082     -0.011568
  H      -4.765692     -0.991658     -1.031169
  H      -5.777738     -0.672939      1.247882
  H      -5.349054     -2.367382      0.946220
  H      -3.695919     -0.338265      2.544806
  H      -4.588789     -1.717093      3.228425
  H      -2.273051     -2.468823      4.215319
  H      -1.611880      0.063667      2.721848
  H      -1.982163     -0.133054      4.436785
  H       0.575211      0.424578      3.671946
  H       0.326771     -0.822988      4.910451
  H       0.638420     -1.314297      1.899235
  H       1.646650     -2.003815      3.191233
  H      -0.189074     -3.352762      4.027596
  H      -0.454336     -3.493464      2.295453
  H      -1.304805     -2.625423      0.603136
  H      -1.669146     -0.929761      0.953240
  H      -8.675551      0.809517      5.982262
  H      -9.371680      0.637692      4.356435
  H     -10.437687      0.728676      5.776424
  H      -9.589090     -1.474674      6.593687
  H     -10.234496     -1.660636      4.956274
  H      -7.274103     -1.380715      5.719089
  H      -7.881367     -1.356565      4.045210
  H      -9.272680     -3.781080      6.574697
  H      -7.613630     -3.337484      7.042279
  H      -6.735526     -5.430426      6.439400
  H      -8.351409     -5.921809      6.949899
  H      -7.820987     -6.980933      4.769059
  H      -9.056943     -5.747949      4.484972
  H      -7.754244     -6.359576      2.140183
  H      -9.895207     -5.423069      2.287950
  H      -9.276488     -3.911111      2.971121
  H      -9.289019     -4.748055      0.013931
  H      -9.866790     -3.217452      0.708274
  H      -7.561511     -2.551061      1.280541
  H      -7.368042     -3.213763     -0.347006
  H      -5.862995     -4.239023      1.699991
  H      -6.547470     -5.317993      0.482447
  H      -5.968332     -3.627339      4.857299
  H      -6.744337     -3.052488      3.360118
  H      -2.208071    -10.754235      9.712308
  H      -1.338633     -9.952362     11.038949
  H      -0.566387    -10.130804      9.449614
  H      -3.054677     -8.395989     10.041288
  H      -1.419997     -7.769117      9.794595
  H      -1.382103     -8.664234      7.473656
  H      -2.968063     -9.412175      7.707993
  H      -4.701399     -7.943630      8.587016
  H      -5.032905     -7.462026      6.911073
  H      -4.286106     -5.602472      9.239540
  H      -5.843902     -5.715545      8.420206
  H      -4.893777     -4.919180      6.311430
  H      -4.482724     -3.758297      7.577966
  H      -2.356997     -2.927212      6.376703
  H      -2.557684     -3.799821      9.270515
  H      -3.054821     -2.289705      8.511678
  H      -1.021490     -1.374366      9.359412
  H      -0.434847     -2.991409      9.771536
  H       1.061554     -2.436013      7.940541
  H      -0.227884     -1.575621      7.070938
  H      -0.088551     -4.594105      7.578806
  H      -0.135423     -3.824249      5.978721
  H      -2.165467     -5.785121      8.690560
  H      -1.187472     -6.347322      7.351189
137
Coordinates from ORCA-job /scratch/magstr/orcajob__5661795-WhhW/orca E -6235.883427388600
  N      -3.231068     -3.726745      2.300586
  C      -2.993559     -4.661191      1.198802
  C      -2.370834     -5.931641      1.766461
  N      -3.198687     -6.426770      2.908443
  C      -4.351901     -7.249143      2.424145
  C      -5.498248     -7.173983      3.425604
  N      -5.703571     -5.766480      3.768202
  Mo     -4.035813     -4.698305      3.867700
  N      -2.800304     -5.258084      5.351054
  C      -1.740916     -6.146355      4.842542
  C      -2.375875     -7.167282      3.919091
  H      -1.184573     -6.690946      5.619089
  H      -0.976312     -5.570294      4.282872
  H      -3.060284     -7.790915      4.509704
  H      -1.642805     -7.816675      3.406641
  H      -6.389452     -7.643465      2.974454
  H      -5.265892     -7.770596      4.329934
  H      -4.687531     -6.798281      1.480100
  H      -4.017291     -8.284035      2.223165
  H      -2.323550     -4.261521      0.422368
  H      -3.934531     -4.908720      0.669330
  H      -1.376274     -5.698705      2.169865
  H      -2.269833     -6.731355      1.009531
  C      -1.129615     -0.550206     -3.271389
  C      -1.733313     -0.513663     -1.869886
  C      -2.493611     -1.811813     -1.552649
  N      -3.135010     -1.922111     -0.246949
  C      -4.225814     -0.980971     -0.029559
  C      -4.989534     -1.385815      1.223053
  C      -4.058819     -1.398702      2.431958
  C      -2.822592     -2.298320      2.214280
  C      -1.786225     -2.048446      3.354435
  C      -1.402943     -0.569498      3.639380
  C       0.117272     -0.562053      3.864486
  C       0.615789     -1.671036      2.931945
  C      -0.429666     -2.776304      3.128034
  C      -2.189273     -1.910060      0.863529
  C      -9.300520      0.380293      5.330620
  C      -9.289231     -1.140463      5.463024
  C      -7.978208     -1.741264      4.961266
  N      -7.993641     -3.195708      4.877634
  C      -8.164768     -3.842637      6.185090
  C      -7.799048     -5.331020      6.122452
  C      -8.014919     -5.890863      4.724639
  C      -7.058404     -5.200285      3.718470
  C      -7.667858     -5.313828      2.288588
  C      -9.087337     -4.701093      2.122536
  C      -9.090073     -4.046450      0.733998
  C      -7.660807     -3.513687      0.606696
  C      -6.801283     -4.641314      1.196847
  C      -6.864678     -3.718771      4.136083
  C      -1.561499     -9.912580     10.023856
  C      -2.137589     -8.573305      9.572254
  C      -2.390566     -8.540373      8.055232
  N      -3.024340     -7.347395      7.516550
  C      -4.445961     -7.196894      7.868064
  C      -4.761720     -5.771492      8.313000
  C      -4.289201     -4.767206      7.261918
  C      -2.808267     -4.968823      6.827954
  C      -2.004656     -3.674258      7.134922
  C      -2.203736     -3.042036      8.546035
  C      -0.841442     -2.417841      8.944336
  C       0.017475     -2.482776      7.670026
  C      -0.474838     -3.759212      6.987780
  C      -2.240222     -6.133204      7.666939
  H      -0.581965      0.373633     -3.506113
  H      -1.910328     -0.677580     -4.037548
  H      -0.425338     -1.390026     -3.378298
  H      -2.416100      0.346479     -1.780293
  H      -0.935209     -0.356756     -1.126454
  H      -3.274456     -1.960479     -2.319464
  H      -1.794517     -2.662516     -1.649056
  H      -3.856040      0.065886      0.086020
  H      -4.882606     -0.995494     -0.914119
  H      -5.836490     -0.702413      1.392839
  H      -5.407923     -2.387926      1.057094
  H      -3.733017     -0.366831      2.642057
  H      -4.587422     -1.758984      3.332479
  H      -2.260164     -2.478070      4.253939
  H      -1.634045      0.060115      2.765815
  H      -1.966262     -0.150122      4.484704
  H       0.573374      0.419520      3.669013
  H       0.352966     -0.831767      4.906204
  H       0.604411     -1.312171      1.889328
  H       1.640257     -2.002315      3.155855
  H      -0.175622     -3.361346      4.022831
  H      -0.474150     -3.493439      2.297770
  H      -1.360686     -2.590119      0.618943
  H      -1.733778     -0.903715      0.989209
  H      -8.473511      0.836242      5.896379
  H      -9.190776      0.688500      4.279560
  H     -10.237796      0.811455      5.709114
  H      -9.452550     -1.418212      6.516085
  H     -10.119653     -1.582575      4.888206
  H      -7.142761     -1.389396      5.613727
  H      -7.768342     -1.355068      3.949941
  H      -9.214770     -3.719482      6.492676
  H      -7.541675     -3.332893      6.954610
  H      -6.739231     -5.455406      6.371668
  H      -8.368138     -5.888512      6.880604
  H      -7.841495     -6.976938      4.702684
  H      -9.058409     -5.728729      4.414373
  H      -7.741999     -6.393818      2.079523
  H      -9.879466     -5.454903      2.234309
  H      -9.256733     -3.938312      2.898574
  H      -9.282350     -4.797172     -0.051012
  H      -9.857855     -3.264704      0.635805
  H      -7.558995     -2.598800      1.210688
  H      -7.357322     -3.249610     -0.415968
  H      -5.848668     -4.281301      1.615781
  H      -6.536929     -5.364448      0.410553
  H      -5.905761     -3.646266      4.748115
  H      -6.705799     -3.085272      3.254834
  H      -2.250172    -10.739854      9.791446
  H      -1.370279     -9.933403     11.106279
  H      -0.608469    -10.128223      9.515603
  H      -3.081956     -8.374487     10.106212
  H      -1.448047     -7.758962      9.846965
  H      -1.425923     -8.677856      7.532400
  H      -3.014747     -9.409089      7.780024
  H      -4.724921     -7.907934      8.665739
  H      -5.066690     -7.449808      6.986200
  H      -4.283136     -5.569951      9.285989
  H      -5.845719     -5.670244      8.477254
  H      -4.898460     -4.900787      6.353800
  H      -4.468671     -3.738878      7.604125
  H      -2.359222     -2.943326      6.385599
  H      -2.509934     -3.798370      9.283315
  H      -3.003179     -2.288579      8.526134
  H      -0.942585     -1.395222      9.334298
  H      -0.368724     -3.017034      9.738039
  H       1.097661     -2.480822      7.876283
  H      -0.198525     -1.610630      7.031494
  H      -0.081502     -4.628698      7.540334
  H      -0.152493     -3.860087      5.943482
  H      -2.161839     -5.783170      8.719112
  H      -1.208744     -6.371011      7.376428
137
Coordinates from ORCA-job /scratch/magstr/orcajob__5661795-WhhW/orca E -6235.885180910152
  N      -3.220780     -3.739725      2.306000
  C      -2.944637     -4.666947      1.208336
  C      -2.328703     -5.936960      1.784451
  N      -3.176199     -6.442791      2.905577
  C      -4.313099     -7.266689      2.388396
  C      -5.485513     -7.201696      3.360122
  N      -5.697870     -5.800274      3.712703
  Mo     -4.043049     -4.724186      3.858499
  N      -2.820279     -5.280612      5.356573
  C      -1.753958     -6.169810      4.865729
  C      -2.368753     -7.186333      3.923031
  H      -1.220082     -6.721829      5.652045
  H      -0.972456     -5.596118      4.327009
  H      -3.060467     -7.820032      4.494233
  H      -1.622470     -7.826728      3.418275
  H      -6.367130     -7.663973      2.883520
  H      -5.274197     -7.807925      4.263334
  H      -4.625439     -6.814190      1.437154
  H      -3.967523     -8.298792      2.193084
  H      -2.250028     -4.264210      0.455330
  H      -3.866251     -4.915880      0.645849
  H      -1.344180     -5.700696      2.209705
  H      -2.205824     -6.731842      1.025377
  C      -1.265127     -0.438914     -3.251637
  C      -1.830891     -0.434561     -1.834102
  C      -2.578537     -1.742086     -1.525179
  N      -3.184530     -1.883851     -0.205889
  C      -4.273563     -0.952522      0.057797
  C      -5.002099     -1.381659      1.323271
  C      -4.041502     -1.420078      2.506846
  C      -2.810358     -2.309154      2.236892
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  C      -1.348273     -0.610354      3.655259
  C       0.176591     -0.614286      3.842117
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  C      -0.400069     -2.813255      3.084174
  C      -2.211792     -1.886766      0.880255
  C      -9.180979      0.382326      5.343161
  C      -9.198840     -1.139785      5.458225
  C      -7.905485     -1.759846      4.935344
  N      -7.945743     -3.213577      4.842501
  C      -8.120073     -3.865305      6.146518
  C      -7.782752     -5.359632      6.077635
  C      -8.008456     -5.912049      4.679422
  C      -7.050422     -5.229928      3.668537
  C      -7.664861     -5.348332      2.241703
  C      -9.087539     -4.741402      2.084208
  C      -9.101384     -4.087972      0.695445
  C      -7.676967     -3.545792      0.566731
  C      -6.808248     -4.673118      1.143681
  C      -6.840127     -3.749305      4.081579
  C      -1.628347     -9.858039     10.127013
  C      -2.199564     -8.526414      9.648124
  C      -2.437294     -8.518062      8.128141
  N      -3.060334     -7.332301      7.562913
  C      -4.482995     -7.167172      7.900275
  C      -4.795256     -5.731374      8.315023
  C      -4.304805     -4.746790      7.254119
  C      -2.824994     -4.967389      6.830106
  C      -2.011535     -3.674065      7.114124
  C      -2.200860     -3.019410      8.516194
  C      -0.832657     -2.401116      8.900911
  C       0.020551     -2.488933      7.624629
  C      -0.483162     -3.770641      6.961547
  C      -2.269950     -6.120439      7.693961
  H      -0.726496      0.491437     -3.480563
  H      -2.065885     -0.552253     -3.998786
  H      -0.562228     -1.274100     -3.395516
  H      -2.512703      0.421541     -1.707229
  H      -1.013863     -0.291365     -1.108890
  H      -3.379138     -1.877090     -2.273692
  H      -1.879654     -2.587683     -1.659584
  H      -3.907364      0.094746      0.179235
  H      -4.954338     -0.956981     -0.808478
  H      -5.842046     -0.698901      1.528348
  H      -5.427757     -2.378449      1.145396
  H      -3.711002     -0.392343      2.730230
  H      -4.543210     -1.797844      3.414753
  H      -2.203557     -2.521710      4.258545
  H      -1.600009      0.036379      2.800340
  H      -1.886833     -0.204406      4.522881
  H       0.633620      0.367622      3.651033
  H       0.436024     -0.901289      4.873789
  H       0.610880     -1.335136      1.844056
  H       1.673936     -2.049896      3.072713
  H      -0.126235     -3.414946      3.961667
  H      -0.468028     -3.515671      2.242860
  H      -1.385477     -2.556532      0.601516
  H      -1.757368     -0.881389      1.014444
  H      -8.338916      0.814576      5.904912
  H      -9.076402      0.700711      4.294844
  H     -10.105218      0.827247      5.736937
  H      -9.356671     -1.426352      6.509557
  H     -10.044557     -1.558093      4.888190
  H      -7.055022     -1.427159      5.577843
  H      -7.702370     -1.370535      3.923941
  H      -9.165261     -3.721623      6.460958
  H      -7.481771     -3.371805      6.913830
  H      -6.725528     -5.503983      6.326469
  H      -8.361117     -5.907874      6.835278
  H      -7.840725     -6.999123      4.651063
  H      -9.052052     -5.743608      4.374511
  H      -7.736197     -6.428298      2.033010
  H      -9.876411     -5.497234      2.203177
  H      -9.253980     -3.976902      2.858960
  H      -9.293228     -4.839245     -0.088862
  H      -9.873949     -3.310603      0.601500
  H      -7.582762     -2.638055      1.182614
  H      -7.375389     -3.264585     -0.451443
  H      -5.852112     -4.314061      1.554661
  H      -6.548437     -5.393461      0.353419
  H      -5.867923     -3.680419      4.683602
  H      -6.690933     -3.116303      3.198544
  H      -2.314823    -10.688751      9.901374
  H      -1.447739     -9.860951     11.211287
  H      -0.670797    -10.081752      9.631343
  H      -3.148874     -8.318526     10.169438
  H      -1.513157     -7.707515      9.916652
  H      -1.467954     -8.668077      7.617829
  H      -3.061403     -9.389180      7.860833
  H      -4.770873     -7.858761      8.711815
  H      -5.097076     -7.438794      7.019834
  H      -4.326964     -5.518059      9.290534
  H      -5.880307     -5.619995      8.464615
  H      -4.905003     -4.882761      6.339542
  H      -4.479788     -3.712052      7.579918
  H      -2.366761     -2.951496      6.357527
  H      -2.512233     -3.761313      9.265607
  H      -2.993790     -2.259539      8.486468
  H      -0.923756     -1.373028      9.278568
  H      -0.361587     -2.993947      9.700242
  H       1.101496     -2.491060      7.826359
  H      -0.191304     -1.624422      6.974148
  H      -0.093443     -4.636241      7.522323
  H      -0.165023     -3.886319      5.917908
  H      -2.194344     -5.751742      8.739752
  H      -1.238154     -6.371073      7.415075
137
Coordinates from ORCA-job /scratch/magstr/orcajob__5661795-WhhW/orca E -6235.886783395318
  N      -3.206413     -3.760592      2.324112
  C      -2.890757     -4.677786      1.231249
  C      -2.282650     -5.950664      1.813119
  N      -3.150717     -6.467816      2.911351
  C      -4.268502     -7.290940      2.358016
  C      -5.469893     -7.238997      3.295331
  N      -5.691793     -5.844998      3.660246
  Mo     -4.050014     -4.758959      3.859818
  N      -2.839203     -5.312255      5.373397
  C      -1.767454     -6.202119      4.899966
  C      -2.361415     -7.213933      3.936340
  H      -1.260507     -6.764189      5.696710
  H      -0.967864     -5.633152      4.382789
  H      -3.059959     -7.857289      4.488500
  H      -1.599619     -7.845673      3.443734
  H      -6.337159     -7.692743      2.785691
  H      -5.282892     -7.858493      4.195352
  H      -4.554676     -6.834852      1.400154
  H      -3.914704     -8.321213      2.168644
  H      -2.169536     -4.272236      0.504597
  H      -3.791138     -4.925981      0.634084
  H      -1.308101     -5.711107      2.258955
  H      -2.136527     -6.737585      1.049518
  C      -1.525411     -0.293250     -3.226333
  C      -2.021156     -0.333727     -1.782980
  C      -2.741405     -1.657266     -1.475504
  N      -3.281578     -1.842266     -0.133329
  C      -4.367778     -0.931310      0.205135
  C      -5.031240     -1.396907      1.494424
  C      -4.015175     -1.460767      2.629963
  C      -2.792843     -2.330358      2.275061
  C      -1.683385     -2.133689      3.355390
  C      -1.269532     -0.669623      3.678722
  C       0.260876     -0.681986      3.808239
  C       0.690993     -1.753350      2.801504
  C      -0.349722     -2.858896      3.015413
  C      -2.260003     -1.859099      0.906812
  C      -9.031080      0.397808      5.310590
  C      -9.095557     -1.124703      5.411052
  C      -7.818012     -1.777062      4.888232
  N      -7.895094     -3.229222      4.786676
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  C      -7.036154     -5.264090      3.609744
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  C      -9.043870     -4.752242      1.998128
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  C      -7.593715     -3.581398      0.500971
  C      -6.751152     -4.722564      1.087269
  C      -6.806781     -3.786675      4.023539
  C      -1.710464     -9.797745     10.254019
  C      -2.272390     -8.473940      9.742356
  C      -2.494539     -8.495876      8.219735
  N      -3.102698     -7.317808      7.623787
  C      -4.526606     -7.133111      7.944745
  C      -4.831344     -5.685630      8.325164
  C      -4.319803     -4.725867      7.253011
  C      -2.840383     -4.971004      6.839723
  C      -2.014190     -3.678624      7.093497
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  C      -0.810398     -2.382832      8.846008
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  C      -0.488061     -3.788720      6.928700
  C      -2.301752     -6.110377      7.732291
  H      -1.006514      0.648680     -3.453161
  H      -2.361630     -0.393239     -3.935413
  H      -0.823987     -1.117736     -3.427239
  H      -2.702792      0.512151     -1.599197
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  H      -3.576812     -1.779325     -2.187188
  H      -2.042018     -2.491073     -1.668080
  H      -4.009917      0.118154      0.330641
  H      -5.090705     -0.927967     -0.626302
  H      -5.862264     -0.721950      1.755917
  H      -5.460225     -2.391788      1.308519
  H      -3.681051     -0.436875      2.866500
  H      -4.468271     -1.867547      3.550630
  H      -2.109442     -2.592009      4.262542
  H      -1.554118      0.002295      2.854350
  H      -1.771122     -0.289091      4.579532
  H       0.714337      0.303194      3.625361
  H       0.556271     -0.996228      4.822840
  H       0.619648     -1.351585      1.776954
  H       1.724517     -2.099639      2.947020
  H      -0.043349     -3.483573      3.866045
  H      -0.448164     -3.538289      2.158316
  H      -1.438012     -2.507320      0.569080
  H      -1.812888     -0.852177      1.049935
  H      -8.179097      0.797741      5.881055
  H      -8.911532      0.722320      4.265897
  H      -9.944130      0.865113      5.704391
  H      -9.267293     -1.415987      6.458775
  H      -9.950790     -1.510663      4.832656
  H      -6.959977     -1.471084      5.533505
  H      -7.603354     -1.387560      3.879147
  H      -9.139799     -3.713366      6.390452
  H      -7.451050     -3.410061      6.859392
  H      -6.743890     -5.556560      6.280618
  H      -8.398032     -5.919876      6.763245
  H      -7.860318     -7.018730      4.583370
  H      -9.052376     -5.746023      4.300149
  H      -7.717534     -6.459182      1.968732
  H      -9.846766     -5.493930      2.111440
  H      -9.206482     -3.978706      2.764393
  H      -9.219052     -4.856251     -0.177864
  H      -9.787265     -3.316150      0.498324
  H      -7.501945     -2.679274      1.126744
  H      -7.270122     -3.295120     -0.508420
  H      -5.791803     -4.384334      1.508796
  H      -6.496759     -5.448327      0.300072
  H      -5.833997     -3.730678      4.636144
  H      -6.647474     -3.154859      3.141536
  H      -2.398112    -10.630036     10.038484
  H      -1.540959     -9.777413     11.339855
  H      -0.749176    -10.033382      9.771569
  H      -3.226205     -8.252276     10.249403
  H      -1.585733     -7.652055     10.000832
  H      -1.520758     -8.662667      7.723375
  H      -3.122073     -9.367906      7.963758
  H      -4.826863     -7.801190      8.771603
  H      -5.133895     -7.423480      7.065980
  H      -4.372935     -5.459868      9.302652
  H      -5.917275     -5.560900      8.458093
  H      -4.908592     -4.864608      6.330135
  H      -4.487252     -3.684295      7.561971
  H      -2.372697     -2.967307      6.328497
  H      -2.500026     -3.720197      9.249969
  H      -2.972202     -2.228840      8.444795
  H      -0.889667     -1.347837      9.207329
  H      -0.336558     -2.966436      9.650497
  H       1.113122     -2.504809      7.756130
  H      -0.180429     -1.645276      6.897710
  H      -0.099272     -4.648043      7.499354
  H      -0.179032     -3.922645      5.884562
  H      -2.230011     -5.719813      8.770054
  H      -1.270196     -6.377932      7.466857
137
Coordinates from ORCA-job /scratch/magstr/orcajob__5661795-WhhW/orca E -6235.888350560856
  N      -3.176292     -3.772972      2.324477
  C      -2.828141     -4.686615      1.240188
  C      -2.241841     -5.966098      1.834233
  N      -3.137374     -6.482701      2.910289
  C      -4.243742     -7.299498      2.328085
  C      -5.468725     -7.249363      3.236491
  N      -5.695418     -5.859330      3.609914
  Mo     -4.054846     -4.769801      3.843608
  N      -2.863887     -5.321799      5.376752
  C      -1.791911     -6.220882      4.926166
  C      -2.373445     -7.230751      3.950279
  H      -1.315282     -6.790620      5.737183
  H      -0.972311     -5.664476      4.426557
  H      -3.083995     -7.872003      4.490010
  H      -1.601328     -7.865362      3.477485
  H      -6.324395     -7.694557      2.700163
  H      -5.302682     -7.879688      4.133386
  H      -4.504361     -6.842350      1.363470
  H      -3.891347     -8.332062      2.147974
  H      -2.076995     -4.284922      0.540765
  H      -3.707804     -4.926551      0.609290
  H      -1.276483     -5.728946      2.301195
  H      -2.077865     -6.750044      1.071078
  C      -1.635337     -0.229880     -3.212072
  C      -2.086425     -0.291362     -1.754027
  C      -2.803888     -1.616628     -1.445267
  N      -3.302005     -1.820063     -0.089351
  C      -4.374177     -0.909929      0.295580
  C      -4.996988     -1.387743      1.601731
  C      -3.946761     -1.477160      2.702993
  C      -2.742857     -2.348815      2.292507
  C      -1.601985     -2.185304      3.348060
  C      -1.159265     -0.733222      3.689126
  C       0.373743     -0.770039      3.782692
  C       0.765322     -1.828653      2.746798
  C      -0.286469     -2.923588      2.964844
  C      -2.249003     -1.853409      0.918713
  C      -9.014310      0.360039      5.372309
  C      -9.092642     -1.164499      5.441981
  C      -7.820304     -1.816074      4.904725
  N      -7.903923     -3.266166      4.777036
  C      -8.107158     -3.943748      6.063105
  C      -7.804099     -5.444765      5.968673
  C      -8.020169     -5.965883      4.555875
  C      -7.041054     -5.283779      3.564488
  C      -7.633294     -5.382194      2.124899
  C      -9.047914     -4.759912      1.952701
  C      -9.033561     -4.090213      0.570288
  C      -7.604331     -3.552211      0.480757
  C      -6.754923     -4.699561      1.045140
  C      -6.819949     -3.811780      4.001374
  C      -1.735190     -9.727277     10.323191
  C      -2.302168     -8.412750      9.790849
  C      -2.520416     -8.457621      8.267850
  N      -3.129393     -7.288984      7.653654
  C      -4.554434     -7.101051      7.971246
  C      -4.861183     -5.647832      8.329632
  C      -4.348850     -4.701516      7.247050
  C      -2.868130     -4.954318      6.834228
  C      -2.044330     -3.654948      7.061951
  C      -2.199611     -2.959304      8.448280
  C      -0.820519     -2.335277      8.782514
  C      -0.000870     -2.455792      7.486785
  C      -0.520577     -3.756033      6.871361
  C      -2.328940     -6.078692      7.744221
  H      -1.118540      0.713715     -3.438075
  H      -2.494848     -0.313865     -3.895306
  H      -0.945065     -1.055077     -3.447434
  H      -2.757554      0.555120     -1.535979
  H      -1.214298     -0.178840     -1.089796
  H      -3.662894     -1.722708     -2.131280
  H      -2.114795     -2.450270     -1.673134
  H      -4.010687      0.137805      0.419493
  H      -5.125321     -0.898977     -0.510664
  H      -5.812969     -0.708720      1.898555
  H      -5.436032     -2.377299      1.416133
  H      -3.598195     -0.459747      2.947883
  H      -4.375125     -1.899035      3.630236
  H      -2.015135     -2.653982      4.255039
  H      -1.455169     -0.039635      2.886674
  H      -1.631784     -0.365923      4.611404
  H       0.837965      0.211671      3.606590
  H       0.686652     -1.107347      4.784950
  H       0.677112     -1.407442      1.731049
  H       1.796848     -2.192498      2.863000
  H       0.031481     -3.568102      3.797671
  H      -0.410990     -3.584631      2.096892
  H      -1.437272     -2.492722      0.540159
  H      -1.798170     -0.849068      1.068466
  H      -8.158096      0.739464      5.950903
  H      -8.892216      0.703685      4.333768
  H      -9.923895      0.826064      5.776304
  H      -9.266117     -1.475117      6.484081
  H      -9.951523     -1.530059      4.855492
  H      -6.958375     -1.526515      5.552678
  H      -7.607520     -1.409751      3.901663
  H      -9.151480     -3.778719      6.369802
  H      -7.462648     -3.484688      6.846697
  H      -6.754274     -5.620531      6.237483
  H      -8.414698     -5.990918      6.702240
  H      -7.860947     -7.054452      4.509815
  H      -9.058088     -5.780967      4.243140
  H      -7.707153     -6.458474      1.901208
  H      -9.847304     -5.507596      2.052213
  H      -9.215209     -3.997635      2.729447
  H      -9.215339     -4.832276     -0.225284
  H      -9.799558     -3.306274      0.472629
  H      -7.526310     -2.665231      1.130837
  H      -7.280833     -3.236637     -0.520607
  H      -5.794720     -4.366912      1.470130
  H      -6.502000     -5.410543      0.243595
  H      -5.849749     -3.760626      4.622904
  H      -6.664666     -3.166235      3.128708
  H      -2.419557    -10.565254     10.118143
  H      -1.568570     -9.688701     11.409254
  H      -0.771756     -9.964142      9.845126
  H      -3.258686     -8.188034     10.291794
  H      -1.619090     -7.584266     10.038468
  H      -1.544590     -8.629148      7.776745
  H      -3.146327     -9.334333      8.023228
  H      -4.853820     -7.754650      8.810318
  H      -5.161175     -7.407811      7.097658
  H      -4.404368     -5.410206      9.305374
  H      -5.947948     -5.522036      8.457801
  H      -4.934778     -4.846802      6.322425
  H      -4.514870     -3.656754      7.547107
  H      -2.420627     -2.953901      6.295986
  H      -2.498140     -3.677384      9.225922
  H      -2.988647     -2.195232      8.412346
  H      -0.900049     -1.297772      9.137447
  H      -0.329048     -2.910498      9.582799
  H       1.085295     -2.453074      7.660912
  H      -0.228680     -1.610632      6.815339
  H      -0.115378     -4.608705      7.441070
  H      -0.228166     -3.894109      5.822260
  H      -2.260576     -5.672142      8.775960
  H      -1.296311     -6.350013      7.483913
137
Coordinates from ORCA-job /scratch/magstr/orcajob__5661795-WhhW/orca E -6235.889907185016
  N      -3.146626     -3.807576      2.324807
  C      -2.759110     -4.715180      1.249531
  C      -2.197086     -6.000604      1.856225
  N      -3.124501     -6.519074      2.905230
  C      -4.218861     -7.329807      2.289479
  C      -5.470120     -7.280252      3.163253
  N      -5.697950     -5.892469      3.543941
  Mo     -4.063214     -4.804442      3.818629
  N      -2.901239     -5.349040      5.375442
  C      -1.826024     -6.258410      4.954436
  C      -2.390028     -7.267605      3.965956
  H      -1.382892     -6.833602      5.780847
  H      -0.985149     -5.713884      4.477088
  H      -3.115374     -7.905749      4.489967
  H      -1.606611     -7.906007      3.517134
  H      -6.312522     -7.714821      2.597320
  H      -5.330948     -7.921682      4.056833
  H      -4.448668     -6.869755      1.318551
  H      -3.867724     -8.364501      2.118212
  H      -1.977393     -4.313162      0.582960
  H      -3.613772     -4.946558      0.582406
  H      -1.244472     -5.767465      2.350840
  H      -2.012114     -6.781672      1.095050
  C      -1.784469     -0.143490     -3.162626
  C      -2.188408     -0.238433     -1.692108
  C      -2.893918     -1.571752     -1.389288
  N      -3.344787     -1.805488     -0.021240
  C      -4.404853     -0.905528      0.419296
  C      -4.977402     -1.406885      1.739883
  C      -3.887797     -1.523800      2.800041
  C      -2.700990     -2.388034      2.323606
  C      -1.522349     -2.262559      3.343719
  C      -1.060599     -0.825101      3.720920
  C       0.474679     -0.871240      3.759601
  C       0.824551     -1.892602      2.672310
  C      -0.224430     -2.991819      2.886774
  C      -2.256850     -1.855349      0.948584
  C      -8.919388      0.327458      5.447858
  C      -9.027209     -1.197070      5.479081
  C      -7.770436     -1.857492      4.916916
  N      -7.876367     -3.302890      4.757442
  C      -8.082111     -4.006566      6.029751
  C      -7.795355     -5.509065      5.902391
  C      -8.021661     -5.999200      4.479691
  C      -7.037890     -5.307345      3.501735
  C      -7.627348     -5.371260      2.058695
  C      -9.031431     -4.722114      1.893603
  C      -9.001557     -4.027464      0.523002
  C      -7.563396     -3.509591      0.450032
  C      -6.735694     -4.683026      0.991168
  C      -6.803335     -3.845079      3.962969
  C      -1.748191     -9.626153     10.420107
  C      -2.328736     -8.329553      9.857692
  C      -2.539211     -8.408775      8.335041
  N      -3.156874     -7.258987      7.693341
  C      -4.585350     -7.077582      8.002970
  C      -4.905153     -5.619431      8.329288
  C      -4.398199     -4.689859      7.230451
  C      -2.915024     -4.943303      6.821822
  C      -2.107551     -3.628649      7.010923
  C      -2.251513     -2.905348      8.384556
  C      -0.875433     -2.255056      8.682382
  C      -0.077121     -2.388566      7.374051
  C      -0.586604     -3.709434      6.793642
  C      -2.368078     -6.038704      7.760767
  H      -1.276296      0.806282     -3.383594
  H      -2.666022     -0.213933     -3.819275
  H      -1.100910     -0.962196     -3.438318
  H      -2.853267      0.601876     -1.433792
  H      -1.295498     -0.139946     -1.053402
  H      -3.775860     -1.664016     -2.048003
  H      -2.211613     -2.398797     -1.658241
  H      -4.040570      0.141598      0.546548
  H      -5.186867     -0.885925     -0.357194
  H      -5.779037     -0.731578      2.080738
  H      -5.423433     -2.392236      1.551357
  H      -3.527819     -0.513750      3.059090
  H      -4.288271     -1.968418      3.731200
  H      -1.907151     -2.762116      4.246202
  H      -1.382836     -0.099718      2.957020
  H      -1.496768     -0.492532      4.674191
  H       0.937943      0.114435      3.602816
  H       0.819239     -1.246144      4.738382
  H       0.702089     -1.433753      1.676289
  H       1.857949     -2.264412      2.738325
  H       0.120710     -3.669571      3.682748
  H      -0.380741     -3.616883      1.997752
  H      -1.454561     -2.476427      0.522844
  H      -1.807980     -0.851379      1.110434
  H      -8.052306      0.674871      6.030933
  H      -8.796339      0.694566      4.417149
  H      -9.817836      0.800252      5.869261
  H      -9.200324     -1.530817      6.514393
  H      -9.896342     -1.530718      4.888303
  H      -6.898435     -1.596620      5.564173
  H      -7.559502     -1.432237      3.921340
  H      -9.123238     -3.837139      6.345250
  H      -7.429391     -3.571211      6.820203
  H      -6.747005     -5.703092      6.166816
  H      -8.413859     -6.062772      6.623864
  H      -7.871010     -7.088278      4.412331
  H      -9.059222     -5.799109      4.173264
  H      -7.715902     -6.442615      1.816685
  H      -9.844522     -5.457006      1.978141
  H      -9.186684     -3.969509      2.682916
  H      -9.190419     -4.753528     -0.285962
  H      -9.755488     -3.230326      0.436019
  H      -7.475712     -2.640526      1.123531
  H      -7.231372     -3.173559     -0.542241
  H      -5.767264     -4.378749      1.418919
  H      -6.500665     -5.383912      0.174976
  H      -5.830866     -3.813570      4.586043
  H      -6.647134     -3.186142      3.100792
  H      -2.422066    -10.476434     10.229774
  H      -1.586843     -9.562406     11.506033
  H      -0.779759     -9.860642      9.950379
  H      -3.290693     -8.105819     10.348998
  H      -1.656425     -7.487751     10.090459
  H      -1.559086     -8.580771      7.852249
  H      -3.155694     -9.296723      8.106430
  H      -4.880152     -7.714105      8.856933
  H      -5.188621     -7.409665      7.136032
  H      -4.452281     -5.359116      9.301321
  H      -5.993656     -5.500673      8.452081
  H      -4.982649     -4.852026      6.307954
  H      -4.567482     -3.640664      7.513203
  H      -2.508540     -2.950040      6.236403
  H      -2.528274     -3.610523      9.182170
  H      -3.051393     -2.152568      8.343994
  H      -0.964081     -1.212119      9.019498
  H      -0.360645     -2.808216      9.483936
  H       1.012109     -2.365241      7.528183
  H      -0.330354     -1.561942      6.688092
  H      -0.156992     -4.546041      7.370351
  H      -0.311787     -3.860352      5.741123
  H      -2.311250     -5.607915      8.783312
  H      -1.330913     -6.304917      7.512193
137
Coordinates from ORCA-job /scratch/magstr/orcajob__5661795-WhhW/orca E -6235.891115282034
  N      -3.104570     -3.838414      2.328386
  C      -2.684525     -4.740195      1.260619
  C      -2.156667     -6.035872      1.875720
  N      -3.121190     -6.552636      2.892329
  C      -4.208557     -7.345867      2.239949
  C      -5.482460     -7.293602      3.081261
  N      -5.703429     -5.909383      3.479442
  Mo     -4.066691     -4.832983      3.790716
  N      -2.938956     -5.380814      5.368298
  C      -1.870774     -6.311972      4.976215
  C      -2.426929     -7.311050      3.973516
  H      -1.467213     -6.898023      5.814988
  H      -1.004046     -5.786523      4.524247
  H      -3.174719     -7.937711      4.479601
  H      -1.639977     -7.961702      3.548838
  H      -6.313520     -7.709231      2.484193
  H      -5.373309     -7.952964      3.965863
  H      -4.405046     -6.874903      1.267158
  H      -3.866783     -8.384064      2.069971
  H      -1.873530     -4.337974      0.628760
  H      -3.515640     -4.956755      0.560231
  H      -1.217223     -5.815469      2.400905
  H      -1.956660     -6.814080      1.115828
  C      -1.877932     -0.105238     -3.122415
  C      -2.244166     -0.219622     -1.643277
  C      -2.944040     -1.555754     -1.339128
  N      -3.355967     -1.806199      0.038884
  C      -4.400302     -0.909580      0.522341
  C      -4.927677     -1.423221      1.856348
  C      -3.806049     -1.560784      2.880072
  C      -2.640126     -2.425984      2.352530
  C      -1.426956     -2.323458      3.334619
  C      -0.955687     -0.893223      3.725255
  C       0.580240     -0.936664      3.715837
  C       0.897165     -1.934755      2.596910
  C      -0.143229     -3.041801      2.819143
  C      -2.239260     -1.870317      0.974733
  C      -8.921416      0.239250      5.606914
  C      -9.038037     -1.284601      5.569308
  C      -7.781880     -1.924976      4.983810
  N      -7.890068     -3.361902      4.764975
  C      -8.101311     -4.115949      6.008351
  C      -7.810918     -5.612207      5.824211
  C      -8.030652     -6.046383      4.382499
  C      -7.039873     -5.318003      3.441095
  C      -7.616167     -5.327523      1.991322
  C      -9.014473     -4.662597      1.835629
  C      -8.969498     -3.927927      0.486302
  C      -7.527269     -3.417426      0.438147
  C      -6.711982     -4.612669      0.949668
  C      -6.808785     -3.872564      3.955309
  C      -1.766478     -9.503603     10.526023
  C      -2.354826     -8.226011      9.928871
  C      -2.562960     -8.347077      8.408971
  N      -3.185387     -7.217294      7.735783
  C      -4.615760     -7.034430      8.040138
  C      -4.942472     -5.569628      8.327522
  C      -4.439253     -4.665377      7.206427
  C      -2.956653     -4.929667      6.800972
  C      -2.157578     -3.606145      6.943063
  C      -2.282839     -2.843376      8.297196
  C      -0.904412     -2.178778      8.552166
  C      -0.128575     -2.345244      7.233834
  C      -0.641246     -3.684223      6.698950
  C      -2.402633     -5.991118      7.772502
  H      -1.374278      0.846920     -3.343779
  H      -2.776213     -0.166026     -3.757105
  H      -1.202550     -0.920781     -3.426447
  H      -2.900958      0.617776     -1.356799
  H      -1.335081     -0.131281     -1.026326
  H      -3.844042     -1.637673     -1.974422
  H      -2.271062     -2.380406     -1.636736
  H      -4.031386      0.136153      0.647142
  H      -5.209122     -0.884420     -0.226114
  H      -5.714370     -0.749938      2.232904
  H      -5.379005     -2.405898      1.673151
  H      -3.431085     -0.558491      3.145958
  H      -4.187200     -2.017967      3.815067
  H      -1.780568     -2.843295      4.237038
  H      -1.303381     -0.151975      2.987845
  H      -1.361470     -0.582857      4.699447
  H       1.036716      0.052943      3.564246
  H       0.953627     -1.329427      4.676408
  H       0.740561     -1.454541      1.615905
  H       1.932715     -2.305741      2.621506
  H       0.227983     -3.738710      3.587244
  H      -0.324839     -3.642662      1.919143
  H      -1.449833     -2.480294      0.512783
  H      -1.787972     -0.867406      1.142630
  H      -8.055398      0.555051      6.209354
  H      -8.790513      0.650595      4.593931
  H      -9.819381      0.698330      6.044308
  H      -9.217811     -1.663296      6.588031
  H      -9.905549     -1.586861      4.959535
  H      -6.911239     -1.693845      5.644646
  H      -7.566741     -1.459922      4.007445
  H      -9.144562     -3.962980      6.325360
  H      -7.455284     -3.709160      6.818856
  H      -6.764408     -5.817523      6.087704
  H      -8.436615     -6.193528      6.517412
  H      -7.880742     -7.132345      4.276328
  H      -9.066762     -5.833568      4.077526
  H      -7.708091     -6.390895      1.715690
  H      -9.834219     -5.392797      1.892036
  H      -9.169237     -3.932451      2.646401
  H      -9.153890     -4.631360     -0.343535
  H      -9.718854     -3.125012      0.414644
  H      -7.437719     -2.569936      1.138506
  H      -7.189653     -3.054057     -0.542760
  H      -5.740398     -4.330039      1.385770
  H      -6.485236     -5.292519      0.113426
  H      -5.842974     -3.863759      4.589532
  H      -6.648937     -3.184053      3.118746
  H      -2.435095    -10.362799     10.357948
  H      -1.606245     -9.410235     11.609984
  H      -0.796221     -9.744050     10.062953
  H      -3.319063     -7.995470     10.412521
  H      -1.687867     -7.374033     10.139099
  H      -1.581353     -8.527236      7.932099
  H      -3.175432     -9.243523      8.203811
  H      -4.906768     -7.649157      8.911135
  H      -5.219352     -7.391395      7.183290
  H      -4.490371     -5.282160      9.292037
  H      -6.031759     -5.453597      8.447777
  H      -5.028366     -4.846807      6.292271
  H      -4.602247     -3.609780      7.466637
  H      -2.578027     -2.953522      6.155305
  H      -2.543827     -3.525602      9.119728
  H      -3.086102     -2.094739      8.247069
  H      -0.992207     -1.127530      8.862587
  H      -0.371975     -2.707724      9.358666
  H       0.963130     -2.312917      7.367919
  H      -0.397520     -1.541720      6.527584
  H      -0.195630     -4.504233      7.288191
  H      -0.387197     -3.859689      5.645108
  H      -2.352798     -5.531804      8.782548
  H      -1.363051     -6.255564      7.532608
137
Coordinates from ORCA-job /scratch/magstr/orcajob__5661795-WhhW/orca E -6235.892089408515
  N      -3.076912     -3.833379      2.339724
  C      -2.627829     -4.731191      1.279682
  C      -2.112054     -6.028168      1.897758
  N      -3.099106     -6.550563      2.888405
  C      -4.175776     -7.333617      2.205939
  C      -5.464148     -7.288797      3.023872
  N      -5.683527     -5.909918      3.439319
  Mo     -4.054873     -4.837769      3.783670
  N      -2.950841     -5.394296      5.373818
  C      -1.887870     -6.340390      5.001186
  C      -2.435083     -7.321795      3.979484
  H      -1.516222     -6.940123      5.844941
  H      -1.000403     -5.825225      4.578042
  H      -3.200987     -7.943003      4.464305
  H      -1.647487     -7.978816      3.565980
  H      -6.285871     -7.689558      2.403734
  H      -5.376847     -7.964048      3.898878
  H      -4.350657     -6.850049      1.235388
  H      -3.832572     -8.370229      2.030079
  H      -1.805416     -4.320320      0.669471
  H      -3.442083     -4.947545      0.559943
  H      -1.183566     -5.814202      2.444706
  H      -1.899733     -6.803122      1.138031
  C      -1.973231     -0.123522     -3.140498
  C      -2.314700     -0.231263     -1.655645
  C      -2.996995     -1.571394     -1.331075
  N      -3.382416     -1.816842      0.055641
  C      -4.423938     -0.925406      0.553256
  C      -4.918502     -1.433570      1.900980
  C      -3.776351     -1.559787      2.903830
  C      -2.615807     -2.418904      2.358439
  C      -1.388024     -2.293862      3.315347
  C      -0.939491     -0.850592      3.682063
  C       0.596618     -0.867631      3.663469
  C       0.922820     -1.874173      2.555308
  C      -0.096962     -2.996647      2.795123
  C      -2.248206     -1.863960      0.970569
  C      -8.904932      0.200992      5.670755
  C      -9.016657     -1.321608      5.606060
  C      -7.764823     -1.946425      4.996169
  N      -7.868547     -3.380698      4.760283
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  C      -7.764461     -5.641134      5.795616
  C      -8.000455     -6.059711      4.353091
  C      -7.020846     -5.318099      3.411653
  C      -7.608886     -5.319796      1.968655
  C      -9.005053     -4.648349      1.828212
  C      -8.971610     -3.919100      0.476472
  C      -7.527371     -3.416100      0.408687
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  C      -6.790416     -3.875166      3.933333
  C      -1.858262     -9.485131     10.566580
  C      -2.426507     -8.204840      9.957820
  C      -2.628827     -8.334377      8.438191
  N      -3.231195     -7.200876      7.753284
  C      -4.659883     -6.995190      8.048647
  C      -4.968814     -5.524181      8.323098
  C      -4.444990     -4.632633      7.200599
  C      -2.967268     -4.925515      6.804262
  C      -2.141546     -3.620285      6.944907
  C      -2.265115     -2.843077      8.291090
  C      -0.872495     -2.218802      8.565054
  C      -0.079419     -2.417659      7.262563
  C      -0.624301     -3.742438      6.724893
  C      -2.431364     -5.986097      7.786103
  H      -1.482789      0.831426     -3.377580
  H      -2.879970     -0.197763     -3.761064
  H      -1.294675     -0.933888     -3.450102
  H      -2.974538      0.601576     -1.364049
  H      -1.397069     -0.129319     -1.054158
  H      -3.906466     -1.665612     -1.950521
  H      -2.322412     -2.392185     -1.634611
  H      -4.061232      0.124154      0.662061
  H      -5.248525     -0.912957     -0.177687
  H      -5.702509     -0.765337      2.291221
  H      -5.364534     -2.421112      1.733318
  H      -3.401754     -0.555741      3.160209
  H      -4.138216     -2.014478      3.847257
  H      -1.720060     -2.808390      4.227308
  H      -1.304096     -0.125923      2.937011
  H      -1.345430     -0.533655      4.653679
  H       1.034554      0.127421      3.496069
  H       0.981222     -1.239830      4.626600
  H       0.749356     -1.408104      1.570693
  H       1.964632     -2.226462      2.575699
  H       0.290665     -3.680731      3.566287
  H      -0.273284     -3.607202      1.901309
  H      -1.458854     -2.464820      0.498592
  H      -1.808075     -0.853878      1.126098
  H      -8.034396      0.509192      6.270048
  H      -8.785093      0.631811      4.664822
  H      -9.799231      0.649884      6.125122
  H      -9.184681     -1.719858      6.619038
  H      -9.889198     -1.616430      5.000221
  H      -6.887766     -1.719801      5.649984
  H      -7.563086     -1.467179      4.024051
  H      -9.100512     -4.007106      6.329332
  H      -7.408789     -3.745285      6.805220
  H      -6.714530     -5.844578      6.042610
  H      -8.378688     -6.232780      6.490168
  H      -7.850041     -7.143686      4.233142
  H      -9.040540     -5.846385      4.062337
  H      -7.709805     -6.382977      1.694509
  H      -9.827663     -5.373838      1.897296
  H      -9.147116     -3.915504      2.638747
  H      -9.165969     -4.626328     -0.347513
  H      -9.719179     -3.114820      0.407525
  H      -7.422220     -2.565493      1.102422
  H      -7.202984     -3.060388     -0.578672
  H      -5.731553     -4.337110      1.332287
  H      -6.505683     -5.299164      0.078022
  H      -5.816103     -3.864732      4.553651
  H      -6.647266     -3.178909      3.101520
  H      -2.537022    -10.336617     10.401794
  H      -1.701175     -9.387506     11.650321
  H      -0.889518     -9.742577     10.110208
  H      -3.389632     -7.957883     10.435002
  H      -1.749836     -7.360070     10.164927
  H      -1.647954     -8.532797      7.967612
  H      -3.252961     -9.223261      8.236559
  H      -4.963429     -7.599865      8.922035
  H      -5.264195     -7.349902      7.192066
  H      -4.519452     -5.235741      9.288232
  H      -6.056911     -5.392923      8.436214
  H      -5.037238     -4.803633      6.288023
  H      -4.585026     -3.573429      7.457903
  H      -2.536566     -2.964707      6.145889
  H      -2.560687     -3.509590      9.114373
  H      -3.044283     -2.071119      8.221804
  H      -0.932977     -1.163981      8.868748
  H      -0.370421     -2.758724      9.383410
  H       1.009806     -2.419374      7.416611
  H      -0.308643     -1.611557      6.547642
  H      -0.212351     -4.571836      7.325086
  H      -0.359570     -3.932904      5.677352
  H      -2.379353     -5.521136      8.793040
  H      -1.394686     -6.264848      7.550519
137
Coordinates from ORCA-job /scratch/magstr/orcajob__5661795-WhhW/orca E -6235.892895803875
  N      -3.063686     -3.837994      2.329166
  C      -2.591713     -4.740798      1.281272
  C      -2.089914     -6.035861      1.909851
  N      -3.098083     -6.553119      2.878347
  C      -4.161794     -7.328932      2.171681
  C      -5.465484     -7.285720      2.962712
  N      -5.685798     -5.912614      3.391619
  Mo     -4.062765     -4.840392      3.761271
  N      -2.978058     -5.396422      5.364922
  C      -1.924035     -6.359943      5.015571
  C      -2.463576     -7.329806      3.980163
  H      -1.586366     -6.969323      5.867152
  H      -1.016006     -5.859276      4.617965
  H      -3.246368     -7.942468      4.448145
  H      -1.676340     -7.996739      3.581474
  H      -6.275770     -7.671792      2.318939
  H      -5.402665     -7.975177      3.829224
  H      -4.315699     -6.839826      1.200238
  H      -3.817396     -8.365209      1.996834
  H      -1.757953     -4.330724      0.689249
  H      -3.391059     -4.959037      0.544757
  H      -1.171195     -5.826128      2.474632
  H      -1.867528     -6.812437      1.154346
  C      -2.009240     -0.063191     -3.126542
  C      -2.325124     -0.186604     -1.637665
  C      -3.023291     -1.520098     -1.319669
  N      -3.386296     -1.780761      0.070145
  C      -4.400407     -0.878704      0.602473
  C      -4.876819     -1.399256      1.951965
  C      -3.718770     -1.563412      2.932416
  C      -2.582742     -2.430557      2.351820
  C      -1.338817     -2.333665      3.288900
  C      -0.864355     -0.898177      3.654129
  C       0.670483     -0.940913      3.631408
  C       0.976706     -1.951591      2.522714
  C      -0.060505     -3.056482      2.764590
  C      -2.236502     -1.856971      0.962298
  C      -8.961008      0.104770      5.801447
  C      -9.056275     -1.415747      5.687331
  C      -7.803216     -2.006840      5.046741
  N      -7.891584     -3.436584      4.776055
  C      -8.056817     -4.234733      5.999146
  C      -7.747610     -5.717782      5.760109
  C      -7.997639     -6.100783      4.310495
  C      -7.028405     -5.331458      3.379321
  C      -7.615829     -5.317563      1.937534
  C      -9.005221     -4.634321      1.799477
  C      -8.964458     -3.905127      0.448476
  C      -7.515971     -3.413565      0.379631
  C      -6.712048     -4.618165      0.887251
  C      -6.815166     -3.895659      3.926787
  C      -1.904282     -9.390806     10.639101
  C      -2.464725     -8.119995     10.004915
  C      -2.669053     -8.280047      8.488309
  N      -3.262558     -7.156530      7.780153
  C      -4.688793     -6.934478      8.071941
  C      -4.990373     -5.457550      8.317283
  C      -4.457260     -4.589069      7.181081
  C      -2.983749     -4.899990      6.786529
  C      -2.143448     -3.598853      6.904744
  C      -2.250251     -2.809622      8.245483
  C      -0.848064     -2.207604      8.514639
  C      -0.062503     -2.418342      7.210793
  C      -0.627156     -3.735958      6.675554
  C      -2.452669     -5.947773      7.786587
  H      -1.508579      0.887199     -3.359618
  H      -2.927720     -0.114871     -3.731434
  H      -1.349135     -0.879026     -3.459847
  H      -2.965801      0.652346     -1.322296
  H      -1.394972     -0.107652     -1.052545
  H      -3.945809     -1.589871     -1.922392
  H      -2.368924     -2.347308     -1.648447
  H      -4.016020      0.162292      0.718515
  H      -5.239522     -0.840362     -0.110344
  H      -5.641822     -0.725134      2.369270
  H      -5.341924     -2.377242      1.777023
  H      -3.322967     -0.571493      3.200362
  H      -4.070440     -2.028220      3.873181
  H      -1.670862     -2.845187      4.202760
  H      -1.217492     -0.168011      2.910238
  H      -1.262012     -0.573458      4.626339
  H       1.123942      0.046600      3.462179
  H       1.051588     -1.319098      4.593885
  H       0.806278     -1.482525      1.539130
  H       2.012533     -2.320598      2.539065
  H       0.316440     -3.746058      3.535574
  H      -0.245002     -3.663204      1.869865
  H      -1.460590     -2.457707      0.468144
  H      -1.784623     -0.853770      1.123789
  H      -8.089243      0.402662      6.403673
  H      -8.854111      0.570548      4.810002
  H      -9.856033      0.528500      6.277514
  H      -9.210724     -1.848951      6.687690
  H      -9.930965     -1.700491      5.080147
  H      -6.922315     -1.785093      5.696497
  H      -7.619741     -1.499163      4.085288
  H      -9.094917     -4.113995      6.344778
  H      -7.401544     -3.839764      6.806846
  H      -6.691804     -5.917964      5.987850
  H      -8.347373     -6.331721      6.447728
  H      -7.844647     -7.180520      4.162549
  H      -9.041037     -5.884932      4.036075
  H      -7.725701     -6.378049      1.656453
  H      -9.833836     -5.352696      1.868268
  H      -9.141492     -3.901695      2.610421
  H      -9.161139     -4.612303     -0.374777
  H      -9.706842     -3.096666      0.376488
  H      -7.400715     -2.560775      1.069359
  H      -7.192718     -3.066001     -0.610363
  H      -5.727785     -4.351660      1.302556
  H      -6.514512     -5.304626      0.049475
  H      -5.834508     -3.878067      4.534111
  H      -6.698135     -3.180603      3.107266
  H      -2.588498    -10.240913     10.492533
  H      -1.745215     -9.272423     11.720292
  H      -0.938025     -9.663981     10.187335
  H      -3.425606     -7.857151     10.477624
  H      -1.782783     -7.275447     10.193785
  H      -1.690354     -8.496261      8.021580
  H      -3.300425     -9.167629      8.305520
  H      -4.996654     -7.520131      8.956547
  H      -5.295409     -7.301586      7.222561
  H      -4.543374     -5.152813      9.278369
  H      -6.077917     -5.318277      8.424186
  H      -5.054971     -4.763460      6.272685
  H      -4.583084     -3.525459      7.427819
  H      -2.540147     -2.947031      6.103886
  H      -2.555422     -3.464409      9.074279
  H      -3.016494     -2.025257      8.172429
  H      -0.891118     -1.152163      8.818523
  H      -0.352314     -2.755311      9.331461
  H       1.026811     -2.435296      7.361882
  H      -0.282500     -1.608645      6.497374
  H      -0.220667     -4.569130      7.272634
  H      -0.369553     -3.929383      5.626692
  H      -2.392191     -5.465597      8.784525
  H      -1.419930     -6.239024      7.549061
137
Coordinates from ORCA-job /scratch/magstr/orcajob__5661795-WhhW/orca E -6235.893498380519
  N      -3.013712     -3.847911      2.330488
  C      -2.525755     -4.752956      1.289728
  C      -2.040284     -6.050824      1.924850
  N      -3.072028     -6.563015      2.870308
  C      -4.126751     -7.324067      2.137777
  C      -5.448623     -7.274574      2.897918
  N      -5.662865     -5.906344      3.342542
  Mo     -4.036974     -4.849050      3.746622
  N      -2.978235     -5.417336      5.363462
  C      -1.936627     -6.400510      5.034176
  C      -2.470810     -7.352534      3.979207
  H      -1.638983     -7.025200      5.889724
  H      -1.006175     -5.917908      4.665974
  H      -3.273163     -7.955336      4.426829
  H      -1.686954     -8.031434      3.593565
  H      -6.246562     -7.637259      2.226020
  H      -5.420045     -7.981067      3.752989
  H      -4.255964     -6.828142      1.166104
  H      -3.787334     -8.361928      1.962797
  H      -1.682858     -4.344099      0.711266
  H      -3.314311     -4.968842      0.540503
  H      -1.130942     -5.848766      2.507148
  H      -1.809079     -6.826721      1.170961
  C      -2.148163     -0.047637     -3.137881
  C      -2.416948     -0.178553     -1.640378
  C      -3.091640     -1.520278     -1.306276
  N      -3.410583     -1.790177      0.092488
  C      -4.416895     -0.899621      0.658587
  C      -4.852350     -1.430528      2.018568
  C      -3.666953     -1.588782      2.965897
  C      -2.538190     -2.440180      2.348666
  C      -1.273801     -2.343945      3.260341
  C      -0.806525     -0.910330      3.647787
  C       0.728156     -0.938425      3.606863
  C       1.029257     -1.921282      2.473442
  C       0.006268     -3.040639      2.705779
  C      -2.235128     -1.856147      0.951465
  C      -8.965693      0.033709      5.909388
  C      -9.056506     -1.482710      5.747222
  C      -7.802709     -2.050726      5.086788
  N      -7.884488     -3.474725      4.781334
  C      -8.036062     -4.301741      5.987144
  C      -7.717110     -5.776809      5.712534
  C      -7.975961     -6.122394      4.254157
  C      -7.008789     -5.330040      3.340004
  C      -7.593202     -5.289252      1.896669
  C      -8.987777     -4.615306      1.770763
  C      -8.955674     -3.869133      0.428991
  C      -7.513631     -3.359708      0.363015
  C      -6.694908     -4.559736      0.860722
  C      -6.809257     -3.904868      3.917509
  C      -2.021441     -9.320891     10.738631
  C      -2.556122     -8.057422     10.068442
  C      -2.740764     -8.249057      8.552626
  N      -3.306364     -7.133005      7.810899
  C      -4.732734     -6.883212      8.077013
  C      -5.017051     -5.398454      8.290377
  C      -4.451812     -4.556482      7.149674
  C      -2.980167     -4.898265      6.775979
  C      -2.120682     -3.605231      6.875509
  C      -2.233677     -2.790986      8.201277
  C      -0.824971     -2.214128      8.486243
  C      -0.026555     -2.448093      7.194715
  C      -0.602917     -3.762609      6.663900
  C      -2.476763     -5.937472      7.801372
  H      -1.665509      0.909064     -3.383032
  H      -3.084093     -0.108023     -3.714572
  H      -1.489438     -0.855095     -3.493706
  H      -3.056191      0.652984     -1.302946
  H      -1.469805     -0.091765     -1.084289
  H      -4.031681     -1.596706     -1.880449
  H      -2.439871     -2.339783     -1.658554
  H      -4.037481      0.143957      0.768139
  H      -5.276129     -0.864677     -0.030093
  H      -5.612287     -0.766185      2.460210
  H      -5.311292     -2.413461      1.854114
  H      -3.274178     -0.594938      3.229970
  H      -3.987546     -2.063322      3.912424
  H      -1.583574     -2.876175      4.171072
  H      -1.173540     -0.169398      2.922005
  H      -1.195164     -0.606607      4.630533
  H       1.170299      0.056723      3.452679
  H       1.126039     -1.334096      4.556228
  H       0.839844     -1.433581      1.502231
  H       2.068812     -2.279966      2.467704
  H       0.398434     -3.741015      3.459272
  H      -0.178374     -3.630064      1.799671
  H      -1.464444     -2.446825      0.435263
  H      -1.791454     -0.848601      1.103283
  H      -8.094177      0.314633      6.520141
  H      -8.861509      0.532047      4.933523
  H      -9.861552      0.439035      6.399810
  H      -9.208084     -1.947590      6.733633
  H      -9.931633     -1.750579      5.133034
  H      -6.920485     -1.840022      5.737979
  H      -7.627339     -1.517323      4.137477
  H      -9.073917     -4.198060      6.339024
  H      -7.381193     -3.918541      6.800432
  H      -6.656584     -5.977422      5.927153
  H      -8.308230     -6.410956      6.389049
  H      -7.825585     -7.198078      4.076633
  H      -9.019978     -5.897125      3.990231
  H      -7.694864     -6.344153      1.592708
  H      -9.810063     -5.341710      1.830866
  H      -9.129949     -3.895562      2.591963
  H      -9.142705     -4.570023     -0.402009
  H      -9.708387     -3.069536      0.364956
  H      -7.406020     -2.509431      1.057570
  H      -7.200130     -3.003384     -0.628219
  H      -5.716297     -4.284887      1.282935
  H      -6.486518     -5.231808      0.013673
  H      -5.826908     -3.884541      4.519078
  H      -6.708626     -3.171303      3.110734
  H      -2.714505    -10.165280     10.600726
  H      -1.876432     -9.180457     11.819230
  H      -1.052418     -9.616089     10.307134
  H      -3.520115     -7.771850     10.521197
  H      -1.865997     -7.217578     10.248395
  H      -1.758742     -8.490264      8.105594
  H      -3.383058     -9.130882      8.380313
  H      -5.063428     -7.447300      8.967478
  H      -5.332673     -7.256507      7.225390
  H      -4.584261     -5.081857      9.254380
  H      -6.104435     -5.242775      8.374016
  H      -5.041826     -4.728653      6.234795
  H      -4.559877     -3.487942      7.385237
  H      -2.501304     -2.963031      6.060085
  H      -2.567409     -3.424178      9.035660
  H      -2.981531     -1.991850      8.101459
  H      -0.852764     -1.155691      8.781652
  H      -0.351291     -2.764920      9.314071
  H       1.060354     -2.480234      7.360181
  H      -0.225829     -1.639482      6.472874
  H      -0.212642     -4.595441      7.271228
  H      -0.335375     -3.967107      5.619013
  H      -2.417380     -5.438348      8.790787
  H      -1.447568     -6.250764      7.577669
137
Coordinates from ORCA-job /scratch/magstr/orcajob__5661795-WhhW/orca E -6235.894045558156
  N      -2.987815     -3.853001      2.343345
  C      -2.493083     -4.755932      1.301668
  C      -2.017514     -6.056688      1.937322
  N      -3.066278     -6.568665      2.865230
  C      -4.114710     -7.319227      2.113642
  C      -5.450903     -7.265033      2.848067
  N      -5.658987     -5.899796      3.305928
  Mo     -4.029861     -4.858445      3.742125
  N      -2.990663     -5.439064      5.366424
  C      -1.960074     -6.439100      5.052340
  C      -2.490838     -7.371349      3.978295
  H      -1.700016     -7.079582      5.909124
  H      -1.010445     -5.972963      4.712739
  H      -3.309845     -7.965448      4.407990
  H      -1.712095     -8.060984      3.600587
  H      -6.235909     -7.605117      2.149331
  H      -5.456428     -7.987396      3.690919
  H      -4.225789     -6.818349      1.142217
  H      -3.778490     -8.357953      1.937217
  H      -1.647547     -4.342874      0.730068
  H      -3.278232     -4.967369      0.547484
  H      -1.115560     -5.861477      2.533548
  H      -1.779841     -6.830114      1.182848
  C      -2.233602     -0.038661     -3.125219
  C      -2.460128     -0.173102     -1.620859
  C      -3.140588     -1.508536     -1.273852
  N      -3.426154     -1.781667      0.131739
  C      -4.408012     -0.882547      0.727175
  C      -4.820723     -1.418616      2.092061
  C      -3.615725     -1.595211      3.011774
  C      -2.504956     -2.448723      2.362826
  C      -1.221382     -2.357888      3.249547
  C      -0.755213     -0.924936      3.645247
  C       0.779193     -0.946458      3.592560
  C       1.072467     -1.913008      2.443688
  C       0.057110     -3.039964      2.672298
  C      -2.230305     -1.861632      0.961149
  C      -9.021845     -0.021547      5.953904
  C      -9.101806     -1.534824      5.760664
  C      -7.842272     -2.082691      5.093910
  N      -7.911118     -3.503612      4.769630
  C      -8.051035     -4.345801      5.967174
  C      -7.710609     -5.813497      5.675859
  C      -7.973287     -6.140713      4.212657
  C      -7.010468     -5.331589      3.309141
  C      -7.592041     -5.276168      1.865546
  C      -8.981696     -4.591977      1.743251
  C      -8.944881     -3.844086      0.402751
  C      -7.500103     -3.340949      0.334872
  C      -6.686864     -4.543811      0.836858
  C      -6.829940     -3.910143      3.900391
  C      -2.053503     -9.252193     10.809866
  C      -2.583822     -8.000069     10.115029
  C      -2.764169     -8.219191      8.602251
  N      -3.320914     -7.113891      7.837783
  C      -4.746505     -6.850240      8.092940
  C      -5.021592     -5.361259      8.288210
  C      -4.445709     -4.532403      7.141732
  C      -2.979432     -4.896944      6.769412
  C      -2.103193     -3.613435      6.842607
  C      -2.206835     -2.776171      8.155999
  C      -0.786390     -2.233795      8.447534
  C       0.010188     -2.487490      7.158634
  C      -0.587747     -3.793758      6.631085
  C      -2.483080     -5.924959      7.809270
  H      -1.748431      0.914272     -3.380986
  H      -3.186593     -0.087116     -3.674986
  H      -1.593666     -0.851331     -3.503580
  H      -3.079865      0.664310     -1.261700
  H      -1.495735     -0.099296     -1.092876
  H      -4.097152     -1.570892     -1.822254
  H      -2.508724     -2.334109     -1.647818
  H      -4.011316      0.154979      0.835465
  H      -5.281984     -0.829946      0.057957
  H      -5.564605     -0.750976      2.555289
  H      -5.291889     -2.396598      1.933005
  H      -3.209687     -0.606404      3.275385
  H      -3.917036     -2.075949      3.962522
  H      -1.512945     -2.899873      4.161043
  H      -1.129084     -0.180340      2.925820
  H      -1.138716     -0.628331      4.632324
  H       1.215558      0.052729      3.446664
  H       1.188937     -1.352993      4.532482
  H       0.868672     -1.413845      1.480775
  H       2.113692     -2.266666      2.421001
  H       0.458888     -3.747714      3.414332
  H      -0.128754     -3.617479      1.759004
  H      -1.475772     -2.458533      0.426690
  H      -1.774950     -0.857732      1.106209
  H      -8.154701      0.252958      6.574242
  H      -8.917541      0.498519      4.989083
  H      -9.922564      0.367782      6.448968
  H      -9.253945     -2.020429      6.737214
  H      -9.973309     -1.796100      5.138156
  H      -6.962448     -1.873171      5.748799
  H      -7.671643     -1.534379      4.152016
  H      -9.091482     -4.263330      6.317662
  H      -7.405629     -3.958990      6.785576
  H      -6.645982     -6.004957      5.883341
  H      -8.290758     -6.463582      6.346744
  H      -7.823253     -7.213502      4.017309
  H      -9.018313     -5.911479      3.954844
  H      -7.701438     -6.327606      1.551780
  H      -9.808987     -5.313156      1.802439
  H      -9.119844     -3.873928      2.567127
  H      -9.132369     -4.544792     -0.428785
  H      -9.695292     -3.042205      0.336719
  H      -7.383886     -2.485647      1.022246
  H      -7.190396     -2.995619     -0.662003
  H      -5.710839     -4.270601      1.264597
  H      -6.476194     -5.214621     -0.010925
  H      -5.846509     -3.876373      4.492990
  H      -6.746819     -3.167656      3.098189
  H      -2.747389    -10.098226     10.684644
  H      -1.912124     -9.092877     11.888580
  H      -1.082996     -9.556843     10.387644
  H      -3.548791     -7.704653     10.559833
  H      -1.892582     -7.158229     10.281900
  H      -1.781545     -8.473343      8.163329
  H      -3.410471     -9.100907      8.444023
  H      -5.086798     -7.402617      8.987206
  H      -5.345527     -7.226532      7.241856
  H      -4.593350     -5.034972      9.251411
  H      -6.108764     -5.199295      8.363282
  H      -5.039252     -4.700026      6.228011
  H      -4.539165     -3.461565      7.374602
  H      -2.476162     -2.980730      6.016587
  H      -2.566997     -3.386238      8.996755
  H      -2.931033     -1.957959      8.036135
  H      -0.790271     -1.174319      8.741407
  H      -0.330087     -2.794993      9.278399
  H       1.096124     -2.539735      7.326588
  H      -0.173081     -1.675678      6.435736
  H      -0.208677     -4.631362      7.239430
  H      -0.323669     -4.004069      5.585695
  H      -2.417328     -5.411696      8.791217
  H      -1.457326     -6.249805      7.585381
137
Coordinates from ORCA-job /scratch/magstr/orcajob__5661795-WhhW/orca E -6235.894436302468
  N      -2.954628     -3.862009      2.357695
  C      -2.445249     -4.764151      1.321936
  C      -1.978599     -6.063265      1.967409
  N      -3.046804     -6.576093      2.874167
  C      -4.082613     -7.323187      2.101158
  C      -5.435941     -7.261570      2.803297
  N      -5.644393     -5.896653      3.263267
  Mo     -4.018070     -4.868408      3.738475
  N      -3.001073     -5.450412      5.375222
  C      -1.977840     -6.465196      5.084382
  C      -2.497165     -7.386685      3.995058
  H      -1.757765     -7.114273      5.946640
  H      -1.010679     -6.016080      4.773231
  H      -3.331271     -7.974304      4.405264
  H      -1.719104     -8.083862      3.629949
  H      -6.204575     -7.586765      2.079379
  H      -5.474515     -7.990705      3.639438
  H      -4.171459     -6.825197      1.126081
  H      -3.745869     -8.362980      1.933099
  H      -1.592570     -4.350427      0.760509
  H      -3.221175     -4.975015      0.558380
  H      -1.090336     -5.866212      2.583474
  H      -1.723432     -6.836459      1.218624
  C      -2.373701     -0.018074     -3.103862
  C      -2.548209     -0.161901     -1.593196
  C      -3.215286     -1.500179     -1.232700
  N      -3.458388     -1.782091      0.179222
  C      -4.427618     -0.889566      0.805378
  C      -4.806768     -1.435669      2.175642
  C      -3.577536     -1.613773      3.061655
  C      -2.478173     -2.455775      2.378123
  C      -1.173864     -2.359048      3.235328
  C      -0.704175     -0.922286      3.614943
  C       0.828908     -0.943288      3.543859
  C       1.105721     -1.909990      2.390477
  C       0.095372     -3.038185      2.635107
  C      -2.239919     -1.861085      0.975022
  C      -9.030958     -0.077543      6.001351
  C      -9.110202     -1.586570      5.777877
  C      -7.849823     -2.121398      5.102648
  N      -7.914949     -3.536896      4.755380
  C      -8.053872     -4.399133      5.939239
  C      -7.699649     -5.859212      5.626007
  C      -7.961872     -6.163611      4.157261
  C      -7.000497     -5.338023      3.268380
  C      -7.574894     -5.263629      1.822632
  C      -8.958346     -4.566365      1.703513
  C      -8.910928     -3.806721      0.370251
  C      -7.462194     -3.312736      0.311153
  C      -6.657604     -4.523549      0.809042
  C      -6.833093     -3.923256      3.878410
  C      -2.128234     -9.184137     10.876406
  C      -2.648851     -7.941029     10.158063
  C      -2.814475     -8.181189      8.646788
  N      -3.354406     -7.083446      7.859737
  C      -4.780263     -6.802257      8.092806
  C      -5.041184     -5.308803      8.276212
  C      -4.444418     -4.489841      7.132339
  C      -2.983878     -4.884772      6.767389
  C      -2.083636     -3.618750      6.819047
  C      -2.167268     -2.763066      8.123066
  C      -0.729622     -2.272917      8.422307
  C       0.058854     -2.545397      7.131944
  C      -0.573900     -3.834155      6.602674
  C      -2.504019     -5.904736      7.820553
  H      -1.899546      0.937495     -3.370602
  H      -3.345157     -0.065360     -3.620751
  H      -1.745692     -0.827238     -3.509057
  H      -3.155996      0.672862     -1.208149
  H      -1.566154     -0.090071     -1.098271
  H      -4.188820     -1.560168     -1.750928
  H      -2.594738     -2.322559     -1.631870
  H      -4.029657      0.147783      0.911338
  H      -5.317192     -0.832180      0.157020
  H      -5.540018     -0.772001      2.660770
  H      -5.281095     -2.413037      2.024246
  H      -3.169972     -0.623932      3.320107
  H      -3.846373     -2.102914      4.019464
  H      -1.443943     -2.895002      4.156154
  H      -1.086658     -0.184623      2.891436
  H      -1.078022     -0.616938      4.602875
  H       1.262586      0.056327      3.392122
  H       1.252742     -1.350077      4.477565
  H       0.886325     -1.411348      1.430469
  H       2.146840     -2.262706      2.350419
  H       0.510225     -3.746138      3.370404
  H      -0.102112     -3.615256      1.723937
  H      -1.499356     -2.455278      0.418770
  H      -1.781523     -0.856462      1.112847
  H      -8.165373      0.185069      6.629193
  H      -8.925290      0.462433      5.047558
  H      -9.933200      0.301235      6.502082
  H      -9.264382     -2.091515      6.744466
  H      -9.980925     -1.835306      5.148975
  H      -6.969340     -1.920913      5.759553
  H      -7.680966     -1.558137      4.169443
  H      -9.097088     -4.331610      6.285187
  H      -7.417232     -4.018607      6.767052
  H      -6.633856     -6.045696      5.830163
  H      -8.273233     -6.524509      6.287548
  H      -7.812599     -7.232541      3.940215
  H      -9.006612     -5.928126      3.903189
  H      -7.692960     -6.309067      1.492839
  H      -9.792254     -5.280818      1.754470
  H      -9.093345     -3.855254      2.534356
  H      -9.099791     -4.498590     -0.468548
  H      -9.656024     -2.999431      0.308043
  H      -7.340747     -2.460875      1.001852
  H      -7.147962     -2.966968     -0.684320
  H      -5.686743     -4.255464      1.250891
  H      -6.436993     -5.186622     -0.042242
  H      -5.845704     -3.883317      4.461242
  H      -6.761635     -3.169050      3.085526
  H      -2.821855    -10.031134     10.755291
  H      -1.998863     -9.009745     11.954391
  H      -1.153188     -9.496200     10.469885
  H      -3.617628     -7.637468     10.589263
  H      -1.957533     -7.098299     10.320501
  H      -1.828537     -8.447772      8.222492
  H      -3.464573     -9.061189      8.494427
  H      -5.138582     -7.345434      8.985536
  H      -5.372521     -7.176077      7.235748
  H      -4.622210     -4.980554      9.243037
  H      -6.127814     -5.136190      8.336248
  H      -5.033357     -4.645577      6.212923
  H      -4.522450     -3.417563      7.364574
  H      -2.445855     -2.989755      5.985791
  H      -2.561238     -3.347592      8.967000
  H      -2.856675     -1.917969      7.985089
  H      -0.697194     -1.215589      8.722638
  H      -0.295622     -2.855276      9.250648
  H       1.143370     -2.627884      7.297890
  H      -0.103130     -1.725578      6.412708
  H      -0.211731     -4.683956      7.204999
  H      -0.319015     -4.045605      5.554875
  H      -2.433778     -5.379268      8.796303
  H      -1.481695     -6.245322      7.602391
137
Coordinates from ORCA-job /scratch/magstr/orcajob__5661795-WhhW/orca E -6235.894656207985
  N      -2.928946     -3.853268      2.373567
  C      -2.431748     -4.755524      1.331417
  C      -1.974568     -6.058438      1.974376
  N      -3.052813     -6.567438      2.872433
  C      -4.092568     -7.302499      2.093042
  C      -5.447868     -7.228579      2.789452
  N      -5.646672     -5.861486      3.251978
  Mo     -4.005519     -4.858174      3.743068
  N      -2.996526     -5.456704      5.377742
  C      -1.989751     -6.489502      5.088683
  C      -2.518574     -7.394016      3.990645
  H      -1.795354     -7.148601      5.949542
  H      -1.011005     -6.058672      4.789918
  H      -3.364587     -7.970202      4.392618
  H      -1.751283     -8.101510      3.623215
  H      -6.213482     -7.541094      2.056266
  H      -5.503707     -7.960500      3.621691
  H      -4.174091     -6.803404      1.117928
  H      -3.764768     -8.344870      1.924444
  H      -1.580962     -4.346444      0.764504
  H      -3.215374     -4.957739      0.573862
  H      -1.091048     -5.866651      2.598960
  H      -1.718062     -6.831449      1.226229
  C      -2.362736     -0.072420     -3.127592
  C      -2.532462     -0.200684     -1.614862
  C      -3.195740     -1.536117     -1.238958
  N      -3.438058     -1.802390      0.176115
  C      -4.414003     -0.908399      0.790093
  C      -4.795730     -1.443687      2.163517
  C      -3.568395     -1.602343      3.053154
  C      -2.460613     -2.443981      2.383001
  C      -1.160420     -2.322023      3.246310
  C      -0.708817     -0.874488      3.605653
  C       0.825155     -0.886068      3.562837
  C       1.126759     -1.864770      2.425207
  C       0.120071     -2.997528      2.666781
  C      -2.220433     -1.867088      0.974141
  C      -9.112666     -0.112730      6.049160
  C      -9.169559     -1.620519      5.812085
  C      -7.904926     -2.129919      5.125797
  N      -7.950302     -3.542784      4.767661
  C      -8.072651     -4.417933      5.943930
  C      -7.689253     -5.866499      5.615580
  C      -7.957586     -6.162649      4.146682
  C      -7.010087     -5.318030      3.262632
  C      -7.588343     -5.244959      1.816307
  C      -8.971400     -4.545368      1.702125
  C      -8.933661     -3.798199      0.362249
  C      -7.484732     -3.307852      0.280357
  C      -6.673958     -4.508962      0.794548
  C      -6.864970     -3.904062      3.881777
  C      -2.144799     -9.169978     10.890829
  C      -2.663744     -7.930015     10.165784
  C      -2.817694     -8.173496      8.654164
  N      -3.348391     -7.077014      7.859038
  C      -4.774965     -6.788246      8.075663
  C      -5.027127     -5.294372      8.270277
  C      -4.419551     -4.466379      7.137146
  C      -2.966049     -4.882410      6.766437
  C      -2.050134     -3.628768      6.811690
  C      -2.112614     -2.776229      8.119644
  C      -0.661185     -2.336158      8.428676
  C       0.112994     -2.596226      7.127265
  C      -0.545875     -3.863258      6.578673
  C      -2.492792     -5.903086      7.820440
  H      -1.891969      0.881394     -3.406043
  H      -3.335585     -0.127479     -3.641082
  H      -1.733993     -0.884159     -3.526134
  H      -3.141005      0.636899     -1.237396
  H      -1.549026     -0.121317     -1.123758
  H      -4.169588     -1.603935     -1.755636
  H      -2.573414     -2.361270     -1.629460
  H      -4.019799      0.131051      0.889661
  H      -5.299819     -0.858183      0.136204
  H      -5.535631     -0.780301      2.638595
  H      -5.261883     -2.426083      2.025582
  H      -3.169335     -0.606351      3.300522
  H      -3.834131     -2.084383      4.016388
  H      -1.429846     -2.843219      4.175121
  H      -1.081095     -0.156444      2.857006
  H      -1.105624     -0.549924      4.578095
  H       1.254451      0.114775      3.407429
  H       1.236717     -1.279794      4.506823
  H       0.920009     -1.378562      1.456263
  H       2.170432     -2.211378      2.404920
  H       0.529817     -3.696252      3.413758
  H      -0.060547     -3.584274      1.758964
  H      -1.479603     -2.467768      0.426879
  H      -1.763936     -0.859457      1.099261
  H      -8.249046      0.158150      6.676035
  H      -9.019748      0.437384      5.100000
  H     -10.018792      0.247232      6.556635
  H      -9.311600     -2.136746      6.774637
  H     -10.039201     -1.876724      5.184755
  H      -7.023148     -1.920981      5.778584
  H      -7.750186     -1.557721      4.195772
  H      -9.117356     -4.376508      6.290058
  H      -7.445125     -4.032056      6.776174
  H      -6.619417     -6.031137      5.809145
  H      -8.242420     -6.550044      6.276056
  H      -7.802477     -7.227889      3.917728
  H      -9.005312     -5.931151      3.900685
  H      -7.711026     -6.290472      1.488361
  H      -9.806461     -5.257681      1.764878
  H      -9.099156     -3.829125      2.529665
  H      -9.131548     -4.498004     -0.467698
  H      -9.678239     -2.990595      0.298338
  H      -7.351463     -2.441124      0.949937
  H      -7.184277     -2.987106     -0.728519
  H      -5.706772     -4.226353      1.236305
  H      -6.444038     -5.180643     -0.047032
  H      -5.871751     -3.847684      4.445763
  H      -6.814167     -3.143285      3.094526
  H      -2.833805    -10.019946     10.764941
  H      -2.026113     -8.993190     11.969555
  H      -1.164692     -9.479220     10.494474
  H      -3.636589     -7.629164     10.589730
  H      -1.976009     -7.085266     10.332248
  H      -1.828605     -8.442445      8.238500
  H      -3.467761     -9.052885      8.499057
  H      -5.147265     -7.338040      8.958101
  H      -5.359442     -7.147867      7.207815
  H      -4.612324     -4.976130      9.241943
  H      -6.113298     -5.116724      8.324865
  H      -5.010264     -4.600128      6.215487
  H      -4.482360     -3.396815      7.384497
  H      -2.410785     -2.993537      5.982423
  H      -2.534300     -3.348935      8.958272
  H      -2.770072     -1.906526      7.978620
  H      -0.597520     -1.288753      8.757191
  H      -0.242342     -2.953775      9.238988
  H       1.197150     -2.701429      7.282277
  H      -0.040635     -1.758680      6.427674
  H      -0.189575     -4.730846      7.158469
  H      -0.306100     -4.056258      5.524158
  H      -2.418954     -5.375621      8.795359
  H      -1.472667     -6.249745      7.602309
137
Coordinates from ORCA-job /scratch/magstr/orcajob__5661795-WhhW/orca E -6235.894767622600
  N      -2.918856     -3.861644      2.387107
  C      -2.423328     -4.763999      1.346146
  C      -1.972602     -6.067944      1.989356
  N      -3.056433     -6.574152      2.880833
  C      -4.093659     -7.303647      2.094256
  C      -5.452223     -7.223027      2.782642
  N      -5.650789     -5.853965      3.240179
  Mo     -4.006563     -4.863680      3.751199
  N      -2.999583     -5.468941      5.386759
  C      -1.997460     -6.505655      5.097981
  C      -2.526107     -7.406166      3.995992
  H      -1.815161     -7.167342      5.959261
  H      -1.014369     -6.081715      4.804296
  H      -3.373566     -7.982889      4.393544
  H      -1.758666     -8.112547      3.627204
  H      -6.214398     -7.534841      2.045598
  H      -5.513747     -7.951780      3.616991
  H      -4.166525     -6.805335      1.118002
  H      -3.770097     -8.347786      1.929795
  H      -1.567236     -4.362642      0.781963
  H      -3.205614     -4.961994      0.585647
  H      -1.093539     -5.875288      2.619917
  H      -1.710207     -6.840774      1.242898
  C      -2.427802     -0.028724     -3.094339
  C      -2.578658     -0.173420     -1.580996
  C      -3.234827     -1.514005     -1.210966
  N      -3.459722     -1.794640      0.203900
  C      -4.432963     -0.911496      0.836856
  C      -4.797273     -1.461667      2.209313
  C      -3.558834     -1.621360      3.084674
  C      -2.455184     -2.451177      2.395547
  C      -1.146245     -2.331056      3.246116
  C      -0.697359     -0.885935      3.616628
  C       0.835671     -0.893532      3.562907
  C       1.132125     -1.856674      2.410395
  C       0.129118     -2.994844      2.643556
  C      -2.233401     -1.861551      0.987813
  C      -9.073818     -0.052633      5.980164
  C      -9.139559     -1.563837      5.766310
  C      -7.884515     -2.088310      5.073862
  N      -7.939030     -3.506045      4.736702
  C      -8.061161     -4.365099      5.923617
  C      -7.681519     -5.817542      5.613478
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  C      -7.012776     -5.308936      3.250368
  C      -7.592571     -5.263121      1.804439
  C      -8.974302     -4.564471      1.678618
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  C      -6.675795     -4.549500      0.769554
  C      -6.865513     -3.884479      3.846746
  C      -2.120570     -9.169340     10.915944
  C      -2.653590     -7.939036     10.184516
  C      -2.791157     -8.187121      8.672180
  N      -3.327971     -7.099250      7.870039
  C      -4.758665     -6.824900      8.072773
  C      -5.026100     -5.334814      8.276941
  C      -4.420899     -4.489958      7.154949
  C      -2.966527     -4.897452      6.777159
  C      -2.060808     -3.634923      6.821219
  C      -2.117141     -2.790936      8.134954
  C      -0.663365     -2.361085      8.444270
  C       0.098022     -2.588437      7.129783
  C      -0.556486     -3.851458      6.567193
  C      -2.484465     -5.916684      7.830355
  H      -1.961509      0.928649     -3.367540
  H      -3.406949     -0.079191     -3.595891
  H      -1.803370     -0.835502     -3.508966
  H      -3.183584      0.659334     -1.187434
  H      -1.589412     -0.097887     -1.101161
  H      -4.214462     -1.579014     -1.716674
  H      -2.614883     -2.333407     -1.617160
  H      -4.042831      0.128809      0.943208
  H      -5.325062     -0.858678      0.192289
  H      -5.535038     -0.804661      2.697383
  H      -5.262044     -2.445404      2.066414
  H      -3.162778     -0.624960      3.335624
  H      -3.808913     -2.113615      4.045996
  H      -1.402420     -2.862032      4.172589
  H      -1.076024     -0.162769      2.876995
  H      -1.088726     -0.571625      4.594764
  H       1.262188      0.110078      3.418661
  H       1.253936     -1.299337      4.498845
  H       0.920030     -1.357893      1.449262
  H       2.176146     -2.201201      2.379061
  H       0.548111     -3.704636      3.374594
  H      -0.060467     -3.568364      1.728990
  H      -1.499368     -2.456009      0.424921
  H      -1.777720     -0.854756      1.113705
  H      -8.202985      0.223526      6.594273
  H      -8.987955      0.481945      5.021760
  H      -9.973600      0.318272      6.490797
  H      -9.273447     -2.065102      6.737687
  H     -10.016909     -1.824976      5.152108
  H      -6.994380     -1.872930      5.712962
  H      -7.737894     -1.530889      4.133422
  H      -9.104901     -4.315893      6.271703
  H      -7.429471     -3.971669      6.749439
  H      -6.610199     -5.977070      5.801033
  H      -8.229107     -6.491127      6.288802
  H      -7.811387     -7.204386      3.937966
  H      -9.007056     -5.901345      3.908804
  H      -7.719064     -6.313739      1.495500
  H      -9.810322     -5.273267      1.762789
  H      -9.097419     -3.827377      2.487781
  H      -9.142625     -4.570199     -0.491409
  H      -9.681786     -3.043442      0.239788
  H      -7.355669     -2.479833      0.867042
  H      -7.188786     -3.073410     -0.794103
  H      -5.713472     -4.250736      1.211980
  H      -6.433049     -5.240669     -0.052104
  H      -5.864789     -3.818559      4.398387
  H      -6.821421     -3.135184      3.048792
  H      -2.793803    -10.030817     10.784401
  H      -2.015772     -8.988509     11.995314
  H      -1.131685     -9.461915     10.529388
  H      -3.634673     -7.654009     10.600133
  H      -1.981111     -7.083146     10.355647
  H      -1.795122     -8.444302      8.265775
  H      -3.428634     -9.074888      8.513231
  H      -5.134608     -7.384159      8.947502
  H      -5.329415     -7.184267      7.196860
  H      -4.618531     -5.022457      9.253281
  H      -6.114133     -5.167591      8.327389
  H      -5.008195     -4.611082      6.228301
  H      -4.487940     -3.424250      7.417605
  H      -2.438618     -2.997878      6.001413
  H      -2.543979     -3.364959      8.969785
  H      -2.767786     -1.915490      7.997463
  H      -0.595284     -1.323094      8.800356
  H      -0.238776     -3.001756      9.233454
  H       1.184924     -2.685962      7.269528
  H      -0.072176     -1.739926      6.446941
  H      -0.184731     -4.726031      7.125036
  H      -0.329111     -4.022685      5.506646
  H      -2.415203     -5.388976      8.805280
  H      -1.460906     -6.254024      7.612854
137
Coordinates from ORCA-job /scratch/magstr/orcajob__5661795-WhhW/orca E -6235.894927017984
  N      -2.909513     -3.858177      2.385173
  C      -2.403383     -4.755600      1.346314
  C      -1.955285     -6.060046      1.989248
  N      -3.044209     -6.573177      2.870773
  C      -4.075871     -7.300327      2.074026
  C      -5.433873     -7.225596      2.762446
  N      -5.640818     -5.857209      3.220418
  Mo     -4.000115     -4.866005      3.740717
  N      -2.998907     -5.473314      5.376696
  C      -1.996097     -6.510855      5.090782
  C      -2.518276     -7.410088      3.985879
  H      -1.816161     -7.170214      5.954026
  H      -1.012608     -6.085702      4.799756
  H      -3.365685     -7.990136      4.377823
  H      -1.746823     -8.112036      3.617413
  H      -6.196668     -7.545230      2.029586
  H      -5.484899     -7.952623      3.598648
  H      -4.144027     -6.797689      1.099878
  H      -3.751169     -8.343803      1.907720
  H      -1.540663     -4.352087      0.792388
  H      -3.177546     -4.952475      0.577139
  H      -1.083412     -5.863294      2.628577
  H      -1.682144     -6.830732      1.244528
  C      -2.415319     -0.017413     -3.089799
  C      -2.574285     -0.165626     -1.577809
  C      -3.231068     -1.507363     -1.212589
  N      -3.460582     -1.789047      0.201272
  C      -4.436658     -0.908137      0.832272
  C      -4.800409     -1.458806      2.204421
  C      -3.563500     -1.616498      3.082623
  C      -2.456843     -2.444463      2.395761
  C      -1.148891     -2.322686      3.243829
  C      -0.700571     -0.879103      3.616416
  C       0.832179     -0.887470      3.558070
  C       1.125956     -1.846156      2.401021
  C       0.121968     -2.984948      2.630603
  C      -2.235632     -1.855255      0.987534
  C      -9.063840     -0.112882      6.066109
  C      -9.120125     -1.622252      5.836422
  C      -7.874078     -2.126495      5.113846
  N      -7.922742     -3.540117      4.759945
  C      -8.025093     -4.416035      5.936360
  C      -7.640492     -5.861104      5.601651
  C      -7.938604     -6.161125      4.141499
  C      -7.004202     -5.319638      3.240589
  C      -7.595236     -5.262684      1.800607
  C      -8.974512     -4.557740      1.689166
  C      -8.951958     -3.849978      0.327779
  C      -7.500870     -3.370503      0.210427
  C      -6.683956     -4.550957      0.760141
  C      -6.859818     -3.900605      3.850409
  C      -2.220045     -9.132683     10.952105
  C      -2.726956     -7.901772     10.203573
  C      -2.854929     -8.163188      8.692973
  N      -3.364451     -7.074760      7.874436
  C      -4.792852     -6.772527      8.062038
  C      -5.036381     -5.278796      8.258657
  C      -4.410450     -4.453294      7.135775
  C      -2.963641     -4.890755      6.762553
  C      -2.043579     -3.638725      6.794173
  C      -2.095724     -2.768952      8.091330
  C      -0.636024     -2.370148      8.410289
  C       0.128206     -2.619325      7.102084
  C      -0.540633     -3.880478      6.552221
  C      -2.497817     -5.907726      7.825611
  H      -1.947134      0.940295     -3.358271
  H      -3.391599     -0.066097     -3.596864
  H      -1.789013     -0.823425     -3.502889
  H      -3.181637      0.665915     -1.185568
  H      -1.587873     -0.090249     -1.092384
  H      -4.207866     -1.573457     -1.723377
  H      -2.607858     -2.325554     -1.616192
  H      -4.049399      0.133185      0.940300
  H      -5.327602     -0.857559      0.186312
  H      -5.540401     -0.803473      2.691532
  H      -5.262186     -2.443814      2.061337
  H      -3.169796     -0.619936      3.336425
  H      -3.817997     -2.109834      4.041563
  H      -1.400498     -2.857506      4.169184
  H      -1.080603     -0.154556      2.879411
  H      -1.089547     -0.567387      4.596527
  H       1.259715      0.116173      3.417933
  H       1.250931     -1.297668      4.491681
  H       0.913910     -1.342345      1.442709
  H       2.169494     -2.191664      2.367006
  H       0.544121     -3.701816      3.352735
  H      -0.076775     -3.551578      1.713326
  H      -1.501779     -2.449196      0.423720
  H      -1.781138     -0.848502      1.112477
  H      -8.184291      0.164416      6.666932
  H      -9.000004      0.432085      5.111917
  H      -9.957122      0.244567      6.597114
  H      -9.230428     -2.135786      6.804187
  H     -10.006500     -1.884828      5.236081
  H      -6.974330     -1.910945      5.739484
  H      -7.748817     -1.556237      4.177986
  H      -9.064403     -4.377550      6.298702
  H      -7.384263     -4.031846      6.759844
  H      -6.562899     -6.012642      5.767921
  H      -8.170489     -6.548511      6.277218
  H      -7.789902     -7.226862      3.913579
  H      -8.989725     -5.926870      3.913492
  H      -7.729440     -6.311460      1.488861
  H      -9.812822     -5.261941      1.785802
  H      -9.084084     -3.817092      2.497095
  H      -9.169884     -4.570595     -0.478570
  H      -9.691136     -3.038453      0.253575
  H      -7.359076     -2.480365      0.846154
  H      -7.209557     -3.087869     -0.810954
  H      -5.721713     -4.247191      1.198757
  H      -6.438844     -5.245948     -0.057477
  H      -5.849967     -3.836139      4.387384
  H      -6.829529     -3.141770      3.061442
  H      -2.904837     -9.985161     10.822020
  H      -2.123500     -8.942918     12.030621
  H      -1.232024     -9.443846     10.578480
  H      -3.707172     -7.597400     10.607151
  H      -2.042697     -7.054808     10.372165
  H      -1.860282     -8.443057      8.298469
  H      -3.507004     -9.040920      8.537564
  H      -5.185929     -7.322040      8.935225
  H      -5.363868     -7.123547      7.181796
  H      -4.626285     -4.969640      9.234748
  H      -6.121303     -5.091899      8.305057
  H      -4.999378     -4.563985      6.208923
  H      -4.451444     -3.385530      7.394870
  H      -2.409904     -3.012028      5.960695
  H      -2.549669     -3.313977      8.930885
  H      -2.720261     -1.879302      7.926215
  H      -0.547440     -1.333668      8.765946
  H      -0.230613     -3.019876      9.202400
  H       1.213328     -2.727529      7.246848
  H      -0.030397     -1.777698      6.407932
  H      -0.185295     -4.752983      7.123312
  H      -0.311896     -4.070512      5.495509
  H      -2.420867     -5.373216      8.795755
  H      -1.479072     -6.263401      7.613204
137
Coordinates from ORCA-job /scratch/magstr/orcajob__5661795-WhhW/orca E -6235.895046015800
  N      -2.905844     -3.851479      2.391598
  C      -2.398760     -4.749609      1.353271
  C      -1.955382     -6.056191      1.995413
  N      -3.046472     -6.567203      2.875203
  C      -4.081201     -7.287483      2.076796
  C      -5.439797     -7.209879      2.765052
  N      -5.644425     -5.841774      3.225455
  Mo     -3.997132     -4.858899      3.747781
  N      -2.996052     -5.474090      5.382509
  C      -1.996606     -6.513535      5.095569
  C      -2.522270     -7.407960      3.987833
  H      -1.819448     -7.174802      5.958128
  H      -1.011343     -6.090217      4.807078
  H      -3.370555     -7.987486      4.378749
  H      -1.752347     -8.110233      3.616602
  H      -6.203490     -7.527705      2.032610
  H      -5.491694     -7.938061      3.600445
  H      -4.146599     -6.781879      1.104126
  H      -3.760938     -8.332025      1.908043
  H      -1.533512     -4.347891      0.802287
  H      -3.170793     -4.943960      0.581126
  H      -1.083100     -5.861996      2.635067
  H      -1.683878     -6.826984      1.250264
  C      -2.399504     -0.058380     -3.115265
  C      -2.566388     -0.192754     -1.602891
  C      -3.219538     -1.533801     -1.228063
  N      -3.455003     -1.802769      0.187313
  C      -4.437058     -0.919606      0.805564
  C      -4.803337     -1.457440      2.182193
  C      -3.570018     -1.603624      3.066771
  C      -2.458255     -2.435469      2.392279
  C      -1.154615     -2.302932      3.244774
  C      -0.710440     -0.855122      3.605015
  C       0.823004     -0.864247      3.562938
  C       1.128642     -1.833633      2.418566
  C       0.122161     -2.970040      2.648317
  C      -2.233358     -1.856954      0.979876
  C      -9.104059     -0.112696      6.071380
  C      -9.152243     -1.621828      5.837970
  C      -7.900743     -2.118609      5.119337
  N      -7.941563     -3.531971      4.763066
  C      -8.049326     -4.409398      5.937117
  C      -7.657409     -5.852191      5.602064
  C      -7.947761     -6.150796      4.139532
  C      -7.010156     -5.305256      3.244692
  C      -7.597167     -5.241985      1.802902
  C      -8.974644     -4.534366      1.689001
  C      -8.950217     -3.831592      0.325191
  C      -7.500023     -3.350966      0.209442
  C      -6.682695     -4.528282      0.766511
  C      -6.872352     -3.887967      3.859545
  C      -2.197900     -9.137542     10.956976
  C      -2.712950     -7.911060     10.206617
  C      -2.829497     -8.172566      8.694904
  N      -3.343423     -7.088236      7.873935
  C      -4.774651     -6.797854      8.052838
  C      -5.031161     -5.306520      8.257389
  C      -4.405282     -4.466262      7.144216
  C      -2.956831     -4.896126      6.769662
  C      -2.036279     -3.644177      6.804318
  C      -2.075922     -2.787285      8.110949
  C      -0.612541     -2.403362      8.427256
  C       0.140047     -2.632711      7.109365
  C      -0.535213     -3.885390      6.547546
  C      -2.486180     -5.914696      7.829161
  H      -1.933257      0.898513     -3.390145
  H      -3.372724     -0.115494     -3.627341
  H      -1.767839     -0.865986     -3.517099
  H      -3.179500      0.639851     -1.221919
  H      -1.583047     -0.108590     -1.112799
  H      -4.193345     -1.609028     -1.743294
  H      -2.590818     -2.353286     -1.620358
  H      -4.054977      0.124674      0.904127
  H      -5.326218     -0.880071      0.156121
  H      -5.546812     -0.799888      2.660543
  H      -5.260453     -2.445023      2.048271
  H      -3.179972     -0.604009      3.313500
  H      -3.829681     -2.088484      4.028613
  H      -1.411777     -2.828761      4.174120
  H      -1.082868     -0.138570      2.856061
  H      -1.108940     -0.532718      4.577651
  H       1.252595      0.137828      3.417653
  H       1.231163     -1.265776      4.505179
  H       0.927042     -1.338854      1.453159
  H       2.172481     -2.179445      2.399602
  H       0.537937     -3.681474      3.379379
  H      -0.068665     -3.543461      1.733771
  H      -1.493696     -2.452183      0.424496
  H      -1.784637     -0.846560      1.098531
  H      -8.228538      0.167054      6.677044
  H      -9.037953      0.434636      5.118607
  H     -10.001453      0.239532      6.598966
  H      -9.263467     -2.138177      6.804084
  H     -10.034988     -1.887323      5.233498
  H      -7.005115     -1.899707      5.749611
  H      -7.774344     -1.545881      4.185231
  H      -9.091306     -4.375104      6.292224
  H      -7.415774     -4.024331      6.765448
  H      -6.579878     -5.998345      5.771762
  H      -8.187172     -6.542605      6.274530
  H      -7.795913     -7.216013      3.910527
  H      -8.998255     -5.918259      3.906899
  H      -7.732009     -6.289706      1.487413
  H      -9.814441     -5.236597      1.786975
  H      -9.083144     -3.790826      2.494527
  H      -9.166277     -4.555417     -0.478941
  H      -9.689554     -3.020593      0.246754
  H      -7.361180     -2.458028      0.841907
  H      -7.207468     -3.072186     -0.813419
  H      -5.724748     -4.220009      1.210460
  H      -6.429745     -5.224568     -0.047781
  H      -5.865451     -3.822807      4.401567
  H      -6.839533     -3.126754      3.071984
  H      -2.873083     -9.996915     10.821681
  H      -2.110093     -8.948013     12.036340
  H      -1.204392     -9.438004     10.589064
  H      -3.698591     -7.617219     10.604817
  H      -2.038273     -7.057319     10.379846
  H      -1.830155     -8.443861      8.306311
  H      -3.473191     -9.055710      8.534974
  H      -5.169862     -7.356459      8.919223
  H      -5.334984     -7.148769      7.166467
  H      -4.627650     -5.001657      9.237862
  H      -6.117597     -5.128124      8.300274
  H      -4.991978     -4.567990      6.214529
  H      -4.448401     -3.401725      7.415627
  H      -2.409928     -3.010248      5.979815
  H      -2.531243     -3.336264      8.947330
  H      -2.693026     -1.890419      7.956702
  H      -0.514886     -1.374980      8.803669
  H      -0.205173     -3.072184      9.202533
  H       1.226348     -2.743485      7.243061
  H      -0.024785     -1.781062      6.429046
  H      -0.177566     -4.765928      7.104968
  H      -0.315280     -4.063247      5.486530
  H      -2.414358     -5.382658      8.801347
  H      -1.464826     -6.262596      7.616307
137
Coordinates from ORCA-job /scratch/magstr/orcajob__5661795-WhhW/orca E -6235.895108092507
  N      -2.902187     -3.850468      2.398293
  C      -2.397027     -4.746274      1.356766
  C      -1.955795     -6.055271      1.996002
  N      -3.047359     -6.567557      2.874798
  C      -4.083311     -7.282091      2.072837
  C      -5.441561     -7.204367      2.760725
  N      -5.644496     -5.836393      3.221314
  Mo     -3.995314     -4.860283      3.750947
  N      -2.997159     -5.482292      5.384870
  C      -2.000237     -6.524479      5.097547
  C      -2.525411     -7.413378      3.984955
  H      -1.827361     -7.187846      5.959364
  H      -1.012799     -6.103217      4.813489
  H      -3.374783     -7.994169      4.371780
  H      -1.755532     -8.114294      3.611088
  H      -6.206351     -7.522006      2.029284
  H      -5.492717     -7.932806      3.596181
  H      -4.145785     -6.771964      1.102417
  H      -3.765802     -8.326915      1.900411
  H      -1.530028     -4.345722      0.808137
  H      -3.168454     -4.936120      0.582744
  H      -1.083020     -5.863176      2.635767
  H      -1.685317     -6.824781      1.249280
  C      -2.414121     -0.074566     -3.120974
  C      -2.579888     -0.203774     -1.608137
  C      -3.225766     -1.546729     -1.227455
  N      -3.459713     -1.811196      0.189098
  C      -4.445391     -0.930110      0.804308
  C      -4.808023     -1.463693      2.183459
  C      -3.573370     -1.602470      3.067363
  C      -2.458487     -2.432205      2.395722
  C      -1.155893     -2.288978      3.249275
  C      -0.724937     -0.837313      3.609782
  C       0.808977     -0.835466      3.579949
  C       1.130369     -1.802119      2.438035
  C       0.129825     -2.945580      2.658606
  C      -2.237144     -1.856844      0.981466
  C      -9.092474     -0.104812      6.070372
  C      -9.140156     -1.614438      5.840446
  C      -7.892171     -2.111129      5.115443
  N      -7.933682     -3.524893      4.761131
  C      -8.039984     -4.401734      5.935677
  C      -7.650336     -5.845074      5.599744
  C      -7.946724     -6.143207      4.138100
  C      -7.009477     -5.299322      3.241024
  C      -7.598724     -5.237018      1.800483
  C      -8.973841     -4.525793      1.686578
  C      -8.953393     -3.839715      0.314349
  C      -7.503286     -3.360901      0.188788
  C      -6.683720     -4.530214      0.759720
  C      -6.868342     -3.882003      3.854725
  C      -2.209458     -9.129891     10.973990
  C      -2.724679     -7.908184     10.216005
  C      -2.829010     -8.175124      8.704207
  N      -3.339102     -7.095294      7.875221
  C      -4.772217     -6.806937      8.041145
  C      -5.031895     -5.317025      8.252017
  C      -4.400076     -4.469518      7.147300
  C      -2.953500     -4.902878      6.771474
  C      -2.031216     -3.652278      6.803576
  C      -2.059182     -2.801934      8.115358
  C      -0.591548     -2.437587      8.430822
  C       0.149453     -2.648357      7.103860
  C      -0.532338     -3.893082      6.532135
  C      -2.483331     -5.920857      7.831101
  H      -1.952156      0.883290     -3.399851
  H      -3.387156     -0.137973     -3.632743
  H      -1.778931     -0.880880     -3.519981
  H      -3.197253      0.627035     -1.230063
  H      -1.596868     -0.112324     -1.118676
  H      -4.199164     -1.629358     -1.742391
  H      -2.592885     -2.364589     -1.616419
  H      -4.068318      0.116506      0.897982
  H      -5.335534     -0.897724      0.155677
  H      -5.553261     -0.807370      2.660514
  H      -5.261238     -2.453770      2.054628
  H      -3.186338     -0.601024      3.311164
  H      -3.832396     -2.084729      4.030849
  H      -1.410853     -2.815690      4.178917
  H      -1.096826     -0.124558      2.856567
  H      -1.133061     -0.516255      4.578771
  H       1.233106      0.169518      3.438538
  H       1.211925     -1.234594      4.525526
  H       0.933811     -1.308095      1.471136
  H       2.176713     -2.140696      2.428116
  H       0.546192     -3.657088      3.389170
  H      -0.051648     -3.516840      1.741322
  H      -1.494643     -2.449906      0.427752
  H      -1.793775     -0.843389      1.096909
  H      -8.214215      0.177093      6.671148
  H      -9.031253      0.440415      5.116025
  H      -9.987544      0.247954      6.601537
  H      -9.244444     -2.129037      6.808235
  H     -10.026298     -1.882477      5.241992
  H      -6.993572     -1.890518      5.740893
  H      -7.770957     -1.539476      4.180089
  H      -9.081212     -4.366030      6.292940
  H      -7.404433     -4.017374      6.762743
  H      -6.571766     -5.990970      5.762628
  H      -8.176088     -6.535129      6.275512
  H      -7.797884     -7.208822      3.908244
  H      -8.997264     -5.908164      3.908304
  H      -7.738444     -6.285242      1.487843
  H      -9.815820     -5.223532      1.797541
  H      -9.075293     -3.772021      2.483517
  H      -9.173197     -4.572977     -0.480222
  H      -9.692098     -3.028819      0.228732
  H      -7.363306     -2.459535      0.808903
  H      -7.213602     -3.095477     -0.838632
  H      -5.728488     -4.213812      1.203508
  H      -6.424422     -5.234186     -0.045954
  H      -5.858727     -3.817859      4.392295
  H      -6.836527     -3.120863      3.066608
  H      -2.879245     -9.993088     10.835829
  H      -2.131207     -8.937106     12.053546
  H      -1.211562     -9.426588     10.614855
  H      -3.714579     -7.617864     10.606245
  H      -2.055344     -7.050666     10.391446
  H      -1.826041     -8.445630      8.324374
  H      -3.469144     -9.060560      8.542427
  H      -5.175079     -7.371313      8.900065
  H      -5.323513     -7.153343      7.147335
  H      -4.633196     -5.017692      9.236392
  H      -6.118586     -5.139603      8.290831
  H      -4.985519     -4.558437      6.215433
  H      -4.436458     -3.407406      7.429404
  H      -2.412335     -3.015010      5.985297
  H      -2.521476     -3.348040      8.949890
  H      -2.664201     -1.896096      7.964876
  H      -0.481777     -1.418719      8.829229
  H      -0.185097     -3.127526      9.188165
  H       1.236973     -2.760711      7.225863
  H      -0.022390     -1.787771      6.436569
  H      -0.172642     -4.780728      7.076964
  H      -0.321736     -4.060305      5.467417
  H      -2.413459     -5.388035      8.803306
  H      -1.461368     -6.267739      7.619413
137
Coordinates from ORCA-job /scratch/magstr/orcajob__5661795-WhhW/orca E -6235.895164780275
  N      -2.895820     -3.846469      2.408372
  C      -2.386374     -4.739654      1.366245
  C      -1.951396     -6.052145      2.003094
  N      -3.046954     -6.565553      2.876492
  C      -4.084001     -7.270780      2.067627
  C      -5.442680     -7.193680      2.754147
  N      -5.644599     -5.826768      3.218015
  Mo     -3.992112     -4.859107      3.756683
  N      -2.998408     -5.490992      5.390033
  C      -2.005925     -6.537680      5.102423
  C      -2.530585     -7.418906      3.983359
  H      -1.840842     -7.204073      5.963494
  H      -1.014848     -6.120897      4.824541
  H      -3.382185     -8.000727      4.363858
  H      -1.760739     -8.118738      3.607436
  H      -6.208131     -7.509882      2.022633
  H      -5.493269     -7.924418      3.587893
  H      -4.141745     -6.753218      1.100917
  H      -3.770705     -8.315949      1.888996
  H      -1.513042     -4.340334      0.826492
  H      -3.151891     -4.923135      0.584814
  H      -1.080253     -5.863282      2.646171
  H      -1.679491     -6.819736      1.254957
  C      -2.432175     -0.089978     -3.127049
  C      -2.595282     -0.212938     -1.613434
  C      -3.235108     -1.556692     -1.225303
  N      -3.466269     -1.815401      0.192858
  C      -4.452360     -0.933725      0.805902
  C      -4.810676     -1.462044      2.188103
  C      -3.574126     -1.596390      3.070772
  C      -2.457879     -2.425559      2.400149
  C      -1.152881     -2.274084      3.248952
  C      -0.728564     -0.820379      3.608468
  C       0.805445     -0.814150      3.585851
  C       1.134579     -1.777294      2.443266
  C       0.135638     -2.923983      2.655388
  C      -2.241993     -1.854218      0.983428
  C      -9.104066     -0.100987      6.067683
  C      -9.144940     -1.611697      5.843431
  C      -7.898316     -2.104014      5.112685
  N      -7.934502     -3.518506      4.761111
  C      -8.037792     -4.395129      5.935923
  C      -7.644140     -5.837315      5.599067
  C      -7.945020     -6.135957      4.138008
  C      -7.009754     -5.291150      3.239547
  C      -7.600255     -5.230657      1.799924
  C      -8.971183     -4.513219      1.683019
  C      -8.953515     -3.852484      0.298479
  C      -7.503006     -3.376792      0.162175
  C      -6.681724     -4.533915      0.755045
  C      -6.871080     -3.873154      3.852825
  C      -2.224536     -9.121405     10.995673
  C      -2.740152     -7.905642     10.228243
  C      -2.826731     -8.178483      8.716202
  N      -3.330928     -7.104088      7.876789
  C      -4.766318     -6.817935      8.024442
  C      -5.029168     -5.330577      8.249198
  C      -4.389866     -4.469510      7.158677
  C      -2.947409     -4.909725      6.775775
  C      -2.022035     -3.661171      6.801967
  C      -2.039456     -2.811356      8.115088
  C      -0.566674     -2.478572      8.436592
  C       0.165488     -2.670522      7.102451
  C      -0.525294     -3.905019      6.519155
  C      -2.476913     -5.928390      7.834132
  H      -1.973010      0.867893     -3.410770
  H      -3.405768     -0.158097     -3.637341
  H      -1.795323     -0.896358     -3.523530
  H      -3.215508      0.616986     -1.237981
  H      -1.611845     -0.115179     -1.125788
  H      -4.208902     -1.645676     -1.738657
  H      -2.599615     -2.374002     -1.611198
  H      -4.077775      0.114335      0.893742
  H      -5.344312     -0.906864      0.159393
  H      -5.555570     -0.805168      2.664812
  H      -5.262150     -2.453618      2.064450
  H      -3.188538     -0.593860      3.312104
  H      -3.833496     -2.076351      4.035578
  H      -1.402045     -2.801844      4.179743
  H      -1.099402     -0.109750      2.852429
  H      -1.141608     -0.499526      4.575464
  H       1.228016      0.192158      3.448802
  H       1.204016     -1.214485      4.532879
  H       0.942453     -1.280965      1.476626
  H       2.181797     -2.113477      2.438562
  H       0.552806     -3.640604      3.380444
  H      -0.044387     -3.488641      1.733560
  H      -1.498109     -2.445631      0.430006
  H      -1.803137     -0.838171      1.095158
  H      -8.224478      0.187412      6.663594
  H      -9.049421      0.440863      5.110930
  H      -9.998563      0.249398      6.601483
  H      -9.239771     -2.123553      6.813674
  H     -10.033360     -1.886852      5.251477
  H      -6.997855     -1.877515      5.733457
  H      -7.784429     -1.533608      4.175680
  H      -9.079022     -4.362384      6.293693
  H      -7.403096     -4.009132      6.762916
  H      -6.563951     -5.978302      5.754827
  H      -8.163161     -6.529222      6.277969
  H      -7.796027     -7.201546      3.907483
  H      -8.996042     -5.901100      3.910150
  H      -7.746812     -6.279398      1.490952
  H      -9.817217     -5.202972      1.812264
  H      -9.062497     -3.743669      2.465987
  H      -9.176740     -4.599814     -0.481975
  H      -9.691076     -3.041838      0.200113
  H      -7.362870     -2.463561      0.764595
  H      -7.214656     -3.130926     -0.870381
  H      -5.731592     -4.205400      1.201022
  H      -6.411280     -5.248626     -0.037429
  H      -5.859622     -3.805829      4.386935
  H      -6.842706     -3.112317      3.064313
  H      -2.886433     -9.989960     10.852359
  H      -2.160126     -8.925171     12.075594
  H      -1.220425     -9.411831     10.648683
  H      -3.736204     -7.621251     10.607261
  H      -2.078633     -7.042894     10.407832
  H      -1.818594     -8.447490      8.348870
  H      -3.461923     -9.066883      8.550865
  H      -5.180588     -7.392857      8.870604
  H      -5.304596     -7.154274      7.118962
  H      -4.636061     -5.042706      9.239432
  H      -6.116058     -5.153861      8.283939
  H      -4.975497     -4.534896      6.224939
  H      -4.413792     -3.412496      7.461385
  H      -2.408815     -3.023716      5.986596
  H      -2.519731     -3.345095      8.947419
  H      -2.622007     -1.891546      7.959245
  H      -0.438680     -1.472971      8.862455
  H      -0.169115     -3.196427      9.172883
  H       1.253709     -2.786806      7.214471
  H      -0.010458     -1.800147      6.448605
  H      -0.167786     -4.800640      7.052410
  H      -0.322473     -4.062542      5.451570
  H      -2.409056     -5.395932      8.806790
  H      -1.454240     -6.273948      7.622568
137
Coordinates from ORCA-job /scratch/magstr/orcajob__5661795-WhhW/orca E -6235.895215045322
  N      -2.891732     -3.840307      2.415247
  C      -2.374182     -4.730490      1.373892
  C      -1.944398     -6.045810      2.008340
  N      -3.043626     -6.561764      2.875259
  C      -4.080064     -7.259225      2.058799
  C      -5.439069     -7.186207      2.744313
  N      -5.641681     -5.821815      3.214524
  Mo     -3.989190     -4.857525      3.759832
  N      -3.000986     -5.499073      5.393173
  C      -2.010317     -6.547499      5.103865
  C      -2.532634     -7.421943      3.978712
  H      -1.849461     -7.217025      5.963169
  H      -1.017235     -6.132298      4.830763
  H      -3.385966     -8.005804      4.352160
  H      -1.761885     -8.119971      3.601359
  H      -6.204987     -7.500282      2.012484
  H      -5.488237     -7.921197      3.574550
  H      -4.135023     -6.732816      1.096736
  H      -3.767846     -8.303341      1.871868
  H      -1.494477     -4.330546      0.844800
  H      -3.131860     -4.908858      0.583750
  H      -1.075341     -5.860758      2.655258
  H      -1.670460     -6.810696      1.258092
  C      -2.441940     -0.107822     -3.139118
  C      -2.607135     -0.222437     -1.625185
  C      -3.237859     -1.568323     -1.229944
  N      -3.470452     -1.820388      0.189194
  C      -4.460795     -0.939520      0.796050
  C      -4.819254     -1.462793      2.180132
  C      -3.584015     -1.589611      3.066173
  C      -2.462644     -2.415800      2.401140
  C      -1.159159     -2.253252      3.250119
  C      -0.745543     -0.796499      3.608835
  C       0.788417     -0.783126      3.598884
  C       1.131212     -1.743679      2.458006
  C       0.135095     -2.894891      2.659060
  C      -2.247588     -1.848662      0.982518
  C      -9.099302     -0.097156      6.067449
  C      -9.135348     -1.608884      5.850071
  C      -7.890496     -2.099324      5.114792
  N      -7.924341     -3.514327      4.765773
  C      -8.023549     -4.390177      5.941211
  C      -7.631124     -5.832253      5.602612
  C      -7.939034     -6.130681      4.142800
  C      -7.006608     -5.286384      3.240703
  C      -7.603607     -5.225693      1.803903
  C      -8.969152     -4.499093      1.689785
  C      -8.959278     -3.863851      0.293536
  C      -7.508401     -3.393828      0.141256
  C      -6.685015     -4.540736      0.750916
  C      -6.864493     -3.868911      3.854409
  C      -2.252390     -9.109154     11.021699
  C      -2.765502     -7.900480     10.241585
  C      -2.831271     -8.181945      8.729971
  N      -3.327200     -7.114250      7.877445
  C      -4.764747     -6.829408      8.003710
  C      -5.031210     -5.345154      8.242653
  C      -4.382532     -4.471185      7.167656
  C      -2.943854     -4.917867      6.778938
  C      -2.014156     -3.672180      6.800289
  C      -2.015970     -2.826673      8.117035
  C      -0.537442     -2.527678      8.441185
  C       0.183530     -2.700241      7.098837
  C      -0.520694     -3.920756      6.502352
  C      -2.473899     -5.937893      7.836151
  H      -1.987731      0.850905     -3.427876
  H      -3.413980     -0.184694     -3.651114
  H      -1.799563     -0.912771     -3.529546
  H      -3.234214      0.605063     -1.255894
  H      -1.625355     -0.114104     -1.136275
  H      -4.209975     -1.667339     -1.744777
  H      -2.596096     -2.383558     -1.609678
  H      -4.090643      0.110450      0.878695
  H      -5.352071     -0.919774      0.148335
  H      -5.566950     -0.806668      2.653485
  H      -5.266992     -2.456563      2.059958
  H      -3.202820     -0.584929      3.305479
  H      -3.845130     -2.066902      4.031581
  H      -1.404900     -2.781050      4.181818
  H      -1.113981     -0.089620      2.848116
  H      -1.167807     -0.475786      4.571909
  H       1.207677      0.225114      3.466147
  H       1.180373     -1.182433      4.549110
  H       0.946209     -1.246512      1.490516
  H       2.179734     -2.075751      2.462634
  H       0.550932     -3.615160      3.381031
  H      -0.038937     -3.454141      1.732496
  H      -1.498048     -2.436498      0.433263
  H      -1.816726     -0.828944      1.091930
  H      -8.218361      0.197053      6.658508
  H      -9.050275      0.440724      5.108164
  H      -9.992824      0.252490      6.603317
  H      -9.222179     -2.116971      6.823053
  H     -10.025996     -1.890435      5.264538
  H      -6.988246     -1.868886      5.731534
  H      -7.781977     -1.530329      4.176273
  H      -9.063558     -4.357298      6.302508
  H      -7.385991     -4.004030      6.766048
  H      -6.549752     -5.972454      5.750237
  H      -8.144924     -6.524372      6.285128
  H      -7.791032     -7.196187      3.911293
  H      -8.990681     -5.895370      3.918696
  H      -7.760795     -6.274061      1.498619
  H      -9.820120     -5.178003      1.841830
  H      -9.044538     -3.713253      2.458005
  H      -9.189605     -4.624555     -0.471758
  H      -9.695111     -3.052872      0.185246
  H      -7.364145     -2.470361      0.726668
  H      -7.224761     -3.166078     -0.896720
  H      -5.736851     -4.203082      1.194223
  H      -6.410045     -5.265574     -0.030699
  H      -5.850708     -3.802375      4.385123
  H      -6.837783     -3.107969      3.066234
  H      -2.906931     -9.982550     10.874028
  H      -2.203354     -8.907587     12.101428
  H      -1.242108     -9.395073     10.689235
  H      -3.767993     -7.620390     10.606615
  H      -2.111569     -7.032809     10.424968
  H      -1.817581     -8.450461      8.377762
  H      -3.461484     -9.073267      8.561513
  H      -5.192568     -7.415312      8.835167
  H      -5.287571     -7.154142      7.085128
  H      -4.645814     -5.069006      9.239206
  H      -6.118268     -5.168684      8.271228
  H      -4.967576     -4.512626      6.231961
  H      -4.394638     -3.420380      7.491474
  H      -2.407454     -3.031660      5.990548
  H      -2.511467     -3.349581      8.947119
  H      -2.575350     -1.892485      7.960763
  H      -0.389127     -1.536932      8.894362
  H      -0.149421     -3.273558      9.154603
  H       1.272074     -2.823765      7.198762
  H       0.005403     -1.818035      6.461189
  H      -0.166598     -4.826104      7.021264
  H      -0.327463     -4.066115      5.431514
  H      -2.408066     -5.405920      8.809123
  H      -1.450600     -6.282886      7.625394
137
Coordinates from ORCA-job /scratch/magstr/orcajob__5661795-WhhW/orca E -6235.895289303877
  N      -2.879821     -3.832769      2.426054
  C      -2.350195     -4.719487      1.386555
  C      -1.931447     -6.039756      2.017462
  N      -3.038946     -6.557467      2.872060
  C      -4.073884     -7.242063      2.043113
  C      -5.434784     -7.173001      2.724552
  N      -5.635698     -5.813311      3.208115
  Mo     -3.982365     -4.855343      3.763289
  N      -3.005583     -5.513384      5.397483
  C      -2.020445     -6.567181      5.106221
  C      -2.541039     -7.429269      3.971495
  H      -1.870324     -7.243370      5.962228
  H      -1.022646     -6.157957      4.841637
  H      -3.400206     -8.011812      4.333543
  H      -1.771738     -8.129027      3.594319
  H      -6.199323     -7.477774      1.987424
  H      -5.488788     -7.917265      3.546248
  H      -4.123632     -6.702861      1.087855
  H      -3.763657     -8.284495      1.843778
  H      -1.461266     -4.319027      0.873481
  H      -3.096562     -4.889346      0.584014
  H      -1.066616     -5.863424      2.672256
  H      -1.654798     -6.800436      1.263817
  C      -2.468863     -0.136337     -3.155901
  C      -2.631009     -0.238250     -1.640771
  C      -3.245871     -1.587356     -1.232524
  N      -3.475366     -1.829531      0.188812
  C      -4.470518     -0.950228      0.789868
  C      -4.825980     -1.467495      2.176889
  C      -3.590355     -1.582814      3.064469
  C      -2.462918     -2.403727      2.403951
  C      -1.160068     -2.225417      3.251141
  C      -0.763222     -0.764359      3.610114
  C       0.770284     -0.739027      3.617309
  C       1.132394     -1.693299      2.476677
  C       0.142142     -2.852596      2.660909
  C      -2.252469     -1.841948      0.982345
  C      -9.114182     -0.102513      6.069852
  C      -9.139136     -1.614884      5.856627
  C      -7.891197     -2.098181      5.121665
  N      -7.917519     -3.512936      4.772030
  C      -8.011896     -4.390609      5.946296
  C      -7.615768     -5.830446      5.603401
  C      -7.928807     -6.126386      4.144097
  C      -7.000734     -5.278484      3.240989
  C      -7.605071     -5.213510      1.807349
  C      -8.963093     -4.473866      1.697398
  C      -8.961491     -3.865773      0.289558
  C      -7.509940     -3.403285      0.120733
  C      -6.685400     -4.540718      0.746782
  C      -6.857590     -3.863115      3.859211
  C      -2.299459     -9.079668     11.067809
  C      -2.806114     -7.883709     10.264304
  C      -2.838924     -8.182419      8.754864
  N      -3.320241     -7.126661      7.879564
  C      -4.760050     -6.841206      7.972500
  C      -5.030372     -5.361629      8.232531
  C      -4.367100     -4.470338      7.180342
  C      -2.935665     -4.929605      6.781543
  C      -1.997384     -3.689783      6.791144
  C      -1.975979     -2.844312      8.108650
  C      -0.490010     -2.596885      8.437521
  C       0.218659     -2.752075      7.086921
  C      -0.509234     -3.950411      6.474160
  C      -2.466480     -5.950396      7.838399
  H      -2.024362      0.823965     -3.454336
  H      -3.440550     -0.227497     -3.666191
  H      -1.819014     -0.938459     -3.539672
  H      -3.267368      0.585223     -1.278556
  H      -1.649910     -0.113336     -1.154243
  H      -4.217340     -1.701717     -1.745591
  H      -2.595803     -2.399031     -1.605502
  H      -4.105955      0.102088      0.865164
  H      -5.362106     -0.939553      0.142349
  H      -5.577125     -0.813130      2.647284
  H      -5.268168     -2.464295      2.062007
  H      -3.216024     -0.574515      3.299502
  H      -3.849089     -2.057061      4.031751
  H      -1.398466     -2.754075      4.184226
  H      -1.128965     -0.062830      2.843178
  H      -1.199114     -0.445239      4.567641
  H       1.182893      0.272835      3.491798
  H       1.154920     -1.138064      4.570547
  H       0.955119     -1.193221      1.509416
  H       2.183002     -2.018317      2.491976
  H       0.557302     -3.578641      3.377238
  H      -0.022357     -3.402349      1.726733
  H      -1.496080     -2.424123      0.437026
  H      -1.833324     -0.816953      1.087773
  H      -8.235738      0.199692      6.660566
  H      -9.068562      0.433474      5.109358
  H     -10.010404      0.242212      6.604390
  H      -9.220788     -2.120995      6.831163
  H     -10.028284     -1.905015      5.273097
  H      -6.990621     -1.862567      5.738873
  H      -7.785605     -1.528277      4.183313
  H      -9.051382     -4.362009      6.309530
  H      -7.374169     -4.003595      6.770670
  H      -6.533033     -5.967607      5.744085
  H      -8.123369     -6.525804      6.287240
  H      -7.779065     -7.190871      3.909252
  H      -8.981409     -5.892406      3.923413
  H      -7.776337     -6.260069      1.503224
  H      -9.820734     -5.137825      1.875433
  H      -9.018246     -3.670334      2.448625
  H      -9.198754     -4.640412     -0.459500
  H      -9.695431     -3.054654      0.170226
  H      -7.359421     -2.469916      0.688498
  H      -7.231815     -3.194703     -0.922686
  H      -5.739374     -4.194503      1.187874
  H      -6.406702     -5.275094     -0.024468
  H      -5.843370     -3.796846      4.388776
  H      -6.832465     -3.100239      3.073306
  H      -2.943725     -9.959993     10.916163
  H      -2.274281     -8.866581     12.146121
  H      -1.280327     -9.360850     10.759263
  H      -3.818090     -7.608081     10.605858
  H      -2.162940     -7.008896     10.451410
  H      -1.817092     -8.451446      8.427352
  H      -3.462224     -9.078019      8.583816
  H      -5.209327     -7.442926      8.780524
  H      -5.258882     -7.146070      7.034109
  H      -4.657142     -5.102423      9.238073
  H      -6.117494     -5.184243      8.250838
  H      -4.952180     -4.475653      6.243449
  H      -4.360592     -3.429768      7.535142
  H      -2.397479     -3.047457      5.986181
  H      -2.495276     -3.345483      8.937297
  H      -2.498320     -1.889606      7.946895
  H      -0.311144     -1.625971      8.921500
  H      -0.122158     -3.377112      9.124611
  H       1.306218     -2.892411      7.173520
  H       0.046097     -1.854305      6.469258
  H      -0.163557     -4.869314      6.974451
  H      -0.328167     -4.080279      5.399558
  H      -2.402546     -5.417894      8.810988
  H      -1.442823     -6.296000      7.628618
137
Coordinates from ORCA-job /scratch/magstr/orcajob__5661795-WhhW/orca E -6235.895388805130
  N      -2.864525     -3.823901      2.437479
  C      -2.320662     -4.706452      1.400648
  C      -1.915272     -6.032756      2.026825
  N      -3.032655     -6.552488      2.866275
  C      -4.064847     -7.223374      2.023422
  C      -5.427796     -7.160163      2.700936
  N      -5.626589     -5.807185      3.202875
  Mo     -3.973446     -4.852673      3.765803
  N      -3.009909     -5.529943      5.400745
  C      -2.030324     -6.588408      5.105629
  C      -2.550255     -7.437232      3.961522
  H      -1.890063     -7.272123      5.957435
  H      -1.028480     -6.185104      4.847960
  H      -3.416485     -8.016409      4.312043
  H      -1.783818     -8.140792      3.585440
  H      -6.190271     -7.451609      1.956378
  H      -5.488461     -7.916578      3.510860
  H      -4.110546     -6.669879      1.076091
  H      -3.755057     -8.262990      1.809553
  H      -1.422054     -4.304805      0.905545
  H      -3.054409     -4.867025      0.584825
  H      -1.056032     -5.867957      2.691607
  H      -1.635092     -6.787818      1.268714
  C      -2.496368     -0.168270     -3.173598
  C      -2.656514     -0.255279     -1.657255
  C      -3.251239     -1.608607     -1.234357
  N      -3.477724     -1.839494      0.189198
  C      -4.479944     -0.963222      0.783180
  C      -4.833749     -1.475717      2.172255
  C      -3.599067     -1.576748      3.062954
  C      -2.462735     -2.389767      2.408285
  C      -1.161746     -2.192286      3.254582
  C      -0.787764     -0.726158      3.616256
  C       0.744695     -0.682010      3.638880
  C       1.128836     -1.625965      2.496262
  C       0.150006     -2.798008      2.662417
  C      -2.255888     -1.833238      0.983912
  C      -9.133657     -0.110277      6.065931
  C      -9.146438     -1.623225      5.856841
  C      -7.891666     -2.099791      5.129118
  N      -7.909957     -3.514204      4.778744
  C      -8.000396     -4.393008      5.952289
  C      -7.599376     -5.830540      5.606845
  C      -7.914340     -6.126119      4.148046
  C      -6.991966     -5.273336      3.243728
  C      -7.605063     -5.203539      1.813606
  C      -8.958218     -4.455022      1.709777
  C      -8.965257     -3.863075      0.295586
  C      -7.514077     -3.404424      0.114752
  C      -6.687353     -4.537393      0.746595
  C      -6.847423     -3.860560      3.866702
  C      -2.368875     -9.038894     11.125571
  C      -2.861043     -7.858715     10.290391
  C      -2.853903     -8.181565      8.785587
  N      -3.314552     -7.140992      7.881398
  C      -4.755309     -6.851058      7.935956
  C      -5.027687     -5.376912      8.220309
  C      -4.347034     -4.469447      7.192953
  C      -2.924670     -4.944429      6.782627
  C      -1.974341     -3.713413      6.778376
  C      -1.920082     -2.869634      8.096514
  C      -0.426110     -2.677660      8.422707
  C       0.266450     -2.822122      7.062656
  C      -0.494369     -3.992195      6.435700
  C      -2.457472     -5.966649      7.839144
  H      -2.064927      0.794458     -3.483073
  H      -3.466822     -0.278183     -3.682466
  H      -1.835890     -0.965744     -3.548688
  H      -3.305288      0.562443     -1.304320
  H      -1.677212     -0.109425     -1.172755
  H      -4.221203     -1.742231     -1.745774
  H      -2.589992     -2.414921     -1.599006
  H      -4.122116      0.091645      0.852317
  H      -5.370549     -0.962213      0.134354
  H      -5.590637     -0.824681      2.638245
  H      -5.268336     -2.475990      2.061174
  H      -3.234918     -0.563637      3.293562
  H      -3.854112     -2.048714      4.032043
  H      -1.390030     -2.723855      4.188481
  H      -1.154346     -0.030350      2.844559
  H      -1.238082     -0.412591      4.568899
  H       1.145383      0.335581      3.521646
  H       1.125617     -1.080742      4.593561
  H       0.955321     -1.121639      1.530717
  H       2.182765     -1.939390      2.519606
  H       0.568308     -3.529420      3.371207
  H      -0.003219     -3.336386      1.719595
  H      -1.491132     -2.408514      0.443416
  H      -1.850327     -0.802444      1.085619
  H      -8.260717      0.200162      6.660436
  H      -9.087251      0.423878      5.104497
  H     -10.035187      0.229178      6.594892
  H      -9.228982     -2.127106      6.832549
  H     -10.030654     -1.921830      5.270232
  H      -6.995790     -1.859737      5.751380
  H      -7.783891     -1.528984      4.191481
  H      -9.039613     -4.368924      6.316634
  H      -7.363164     -4.004035      6.776245
  H      -6.515812     -5.964431      5.744864
  H      -8.102841     -6.528881      6.290821
  H      -7.759722     -7.189404      3.911351
  H      -8.968312     -5.896561      3.929529
  H      -7.786908     -6.248007      1.508607
  H      -9.819943     -5.108007      1.907261
  H      -8.997864     -3.639975      2.449250
  H      -9.206194     -4.646193     -0.443490
  H      -9.699500     -3.053173      0.170712
  H      -7.358292     -2.466581      0.673754
  H      -7.241538     -3.205104     -0.931913
  H      -5.741720     -4.186779      1.184626
  H      -6.409332     -5.276084     -0.020671
  H      -5.834588     -3.795860      4.398419
  H      -6.821740     -3.095882      3.083109
  H      -3.004456     -9.925096     10.971792
  H      -2.372144     -8.808725     12.200621
  H      -1.340825     -9.319270     10.847531
  H      -3.882984     -7.583510     10.601180
  H      -2.227430     -6.977597     10.480080
  H      -1.823507     -8.453517      8.488913
  H      -3.471002     -9.081129      8.613458
  H      -5.229893     -7.469945      8.715473
  H      -5.225841     -7.130209      6.975282
  H      -4.668176     -5.136909      9.235350
  H      -6.114408     -5.196210      8.226513
  H      -4.932359     -4.436189      6.256306
  H      -4.320375     -3.440828      7.579427
  H      -2.382115     -3.067025      5.980545
  H      -2.458654     -3.347830      8.926227
  H      -2.402954     -1.894448      7.933169
  H      -0.212882     -1.726103      8.930570
  H      -0.080930     -3.488000      9.086435
  H       1.351473     -2.987891      7.133469
  H       0.106565     -1.908003      6.465539
  H      -0.159421     -4.926698      6.913561
  H      -0.329665     -4.104185      5.356710
  H      -2.394276     -5.433129      8.811064
  H      -1.434182     -6.315109      7.630553
137
Coordinates from ORCA-job /scratch/magstr/orcajob__5661795-WhhW/orca E -6235.895483781821
  N      -2.841516     -3.817316      2.450494
  C      -2.279913     -4.694679      1.417845
  C      -1.894983     -6.029735      2.037211
  N      -3.028232     -6.550696      2.853123
  C      -4.054938     -7.202729      1.990399
  C      -5.422299     -7.145512      2.659868
  N      -5.616713     -5.802712      3.189367
  Mo     -3.963711     -4.853335      3.763081
  N      -3.019311     -5.556440      5.399168
  C      -2.048420     -6.621947      5.099640
  C      -2.569708     -7.452929      3.944046
  H      -1.922568     -7.315616      5.945894
  H      -1.041059     -6.228071      4.850365
  H      -3.447307     -8.023152      4.280562
  H      -1.809854     -8.165145      3.570641
  H      -6.179805     -7.414185      1.901935
  H      -5.496703     -7.919417      3.451584
  H      -4.093314     -6.631873      1.052946
  H      -3.745673     -8.238638      1.759230
  H      -1.369657     -4.292237      0.945280
  H      -2.998048     -4.843524      0.586115
  H      -1.045476     -5.881793      2.718085
  H      -1.608484     -6.777087      1.273730
  C      -2.521436     -0.196876     -3.184648
  C      -2.680453     -0.270200     -1.667263
  C      -3.251250     -1.629206     -1.230631
  N      -3.473697     -1.849934      0.194863
  C      -4.484492     -0.979169      0.783183
  C      -4.836750     -1.490962      2.172696
  C      -3.603782     -1.576416      3.066720
  C      -2.456459     -2.378181      2.417236
  C      -1.158619     -2.159214      3.263618
  C      -0.810713     -0.687010      3.625944
  C       0.720049     -0.619969      3.662285
  C       1.127272     -1.554561      2.519420
  C       0.163503     -2.741462      2.670997
  C      -2.253310     -1.824838      0.990467
  C      -9.152608     -0.126441      6.069669
  C      -9.155496     -1.638770      5.856401
  C      -7.891492     -2.108016      5.140170
  N      -7.903864     -3.520758      4.783638
  C      -7.990833     -4.403544      5.954350
  C      -7.583422     -5.837585      5.604149
  C      -7.897607     -6.131188      4.145259
  C      -6.982744     -5.269710      3.241348
  C      -7.607035     -5.191008      1.815780
  C      -8.959544     -4.439572      1.724459
  C      -8.976071     -3.842430      0.312924
  C      -7.526376     -3.383111      0.125314
  C      -6.696644     -4.521559      0.744214
  C      -6.836697     -3.861701      3.872926
  C      -2.446625     -8.964476     11.209999
  C      -2.918275     -7.810788     10.327325
  C      -2.864093     -8.174941      8.832965
  N      -3.303223     -7.161383      7.887872
  C      -4.744275     -6.868561      7.902282
  C      -5.023083     -5.400113      8.207462
  C      -4.328447     -4.479885      7.200471
  C      -2.915249     -4.968037      6.777351
  C      -1.954605     -3.744846      6.752964
  C      -1.865060     -2.895907      8.065520
  C      -0.364320     -2.749385      8.382323
  C       0.311837     -2.899639      7.014461
  C      -0.483842     -4.043915      6.383653
  C      -2.444932     -5.987352      7.835913
  H      -2.106544      0.769671     -3.504457
  H      -3.489765     -0.328831     -3.692171
  H      -1.847374     -0.986923     -3.550943
  H      -3.344214      0.539475     -1.323946
  H      -1.704149     -0.100725     -1.184375
  H      -4.219022     -1.784611     -1.740094
  H      -2.576439     -2.427710     -1.587323
  H      -4.134020      0.078205      0.849711
  H      -5.373257     -0.986612      0.132206
  H      -5.601589     -0.845999      2.634467
  H      -5.261236     -2.495144      2.062486
  H      -3.253097     -0.557870      3.294013
  H      -3.852834     -2.048617      4.036990
  H      -1.376475     -2.692140      4.198956
  H      -1.179672      0.000800      2.848387
  H      -1.275932     -0.378709      4.573027
  H       1.105353      0.404101      3.550376
  H       1.100209     -1.015193      4.618529
  H       0.954080     -1.048443      1.554882
  H       2.185157     -1.853458      2.549262
  H       0.587095     -3.474726      3.374596
  H       0.023465     -3.270791      1.721126
  H      -1.480368     -2.392415      0.453792
  H      -1.861360     -0.788531      1.089193
  H      -8.287232      0.187364      6.673230
  H      -9.100805      0.411098      5.110465
  H     -10.060970      0.206306      6.591162
  H      -9.246384     -2.145358      6.830028
  H     -10.031900     -1.940406      5.259872
  H      -7.002554     -1.868393      5.772381
  H      -7.776142     -1.532705      4.206084
  H      -9.029894     -4.385425      6.319428
  H      -7.354468     -4.013826      6.778790
  H      -6.499450     -5.967658      5.743990
  H      -8.084648     -6.540771      6.285094
  H      -7.735333     -7.192512      3.905728
  H      -8.953538     -5.908568      3.929009
  H      -7.794406     -6.232778      1.505642
  H      -9.821558     -5.089949      1.928753
  H      -8.991321     -3.625161      2.464891
  H      -9.218095     -4.623602     -0.427990
  H      -9.712862     -3.034120      0.194271
  H      -7.364724     -2.449469      0.689920
  H      -7.261364     -3.177390     -0.922103
  H      -5.747434     -4.174986      1.176870
  H      -6.428056     -5.256019     -0.030324
  H      -5.826873     -3.801331      4.409415
  H      -6.809105     -3.093175      3.093761
  H      -3.073313     -9.857927     11.062364
  H      -2.483231     -8.704004     12.277442
  H      -1.409435     -9.247059     10.971136
  H      -3.950688     -7.532282     10.597637
  H      -2.294822     -6.921528     10.512071
  H      -1.824310     -8.449214      8.574251
  H      -3.472300     -9.081753      8.668148
  H      -5.242241     -7.504378      8.652350
  H      -5.183604     -7.123312      6.920241
  H      -4.678024     -5.174645      9.230536
  H      -6.109727     -5.218695      8.200911
  H      -4.916144     -4.416408      6.266290
  H      -4.286035     -3.461439      7.611403
  H      -2.371683     -3.098603      5.959814
  H      -2.415271     -3.349238      8.901424
  H      -2.313795     -1.905210      7.897501
  H      -0.120770     -1.808200      8.895742
  H      -0.039175     -3.575081      9.037233
  H       1.392605     -3.095104      7.072040
  H       0.170730     -1.974920      6.429134
  H      -0.158001     -4.990666      6.842533
  H      -0.336524     -4.142425      5.300897
  H      -2.381026     -5.448708      8.804840
  H      -1.421831     -6.337235      7.627644
137
Coordinates from ORCA-job /scratch/magstr/orcajob__5661795-WhhW/orca E -6235.895572247914
  N      -2.832119     -3.813615      2.453291
  C      -2.269208     -4.688932      1.420430
  C      -1.889610     -6.026098      2.037807
  N      -3.028053     -6.547639      2.846171
  C      -4.052161     -7.193450      1.976453
  C      -5.421850     -7.137106      2.641577
  N      -5.615188     -5.797369      3.179732
  Mo     -3.961253     -4.851227      3.759183
  N      -3.022403     -5.563194      5.395617
  C      -2.053715     -6.630136      5.095575
  C      -2.575811     -7.455530      3.935929
  H      -1.933702     -7.326312      5.940910
  H      -1.044585     -6.238937      4.849911
  H      -3.456654     -8.022611      4.269069
  H      -1.818269     -8.170102      3.562285
  H      -6.176694     -7.397745      1.878277
  H      -5.501749     -7.916026      3.427713
  H      -4.086450     -6.618497      1.041328
  H      -3.743569     -8.228771      1.742001
  H      -1.356906     -4.287495      0.951020
  H      -2.985522     -4.835292      0.586495
  H      -1.043822     -5.880717      2.724206
  H      -1.599217     -6.771301      1.273781
  C      -2.513697     -0.208701     -3.189750
  C      -2.675261     -0.277704     -1.672278
  C      -3.244286     -1.636382     -1.231939
  N      -3.466648     -1.852451      0.194133
  C      -4.478850     -0.981398      0.779854
  C      -4.831874     -1.491481      2.169767
  C      -3.599894     -1.572810      3.065003
  C      -2.449938     -2.373965      2.418544
  C      -1.152679     -2.148870      3.264468
  C      -0.806002     -0.673912      3.617150
  C       0.724752     -0.605278      3.652657
  C       1.132613     -1.547133      2.516202
  C       0.169539     -2.733932      2.675368
  C      -2.246493     -1.825107      0.989834
  C      -9.147681     -0.132919      6.088434
  C      -9.152193     -1.644325      5.867609
  C      -7.889087     -2.111767      5.148732
  N      -7.903312     -3.523369      4.787211
  C      -7.986694     -4.409710      5.955530
  C      -7.577205     -5.842077      5.601197
  C      -7.892651     -6.134159      4.142687
  C      -6.982920     -5.267617      3.237957
  C      -7.612630     -5.187919      1.814776
  C      -8.968753     -4.441386      1.730638
  C      -8.989886     -3.831674      0.324365
  C      -7.541520     -3.369163      0.135275
  C      -6.709045     -4.512645      0.741347
  C      -6.838258     -3.861173      3.872434
  C      -2.462685     -8.938246     11.238187
  C      -2.929432     -7.796023     10.338033
  C      -2.857940     -8.175416      8.848089
  N      -3.295702     -7.174757      7.888189
  C      -4.737875     -6.887531      7.894150
  C      -5.025240     -5.421258      8.203831
  C      -4.332372     -4.495198      7.200078
  C      -2.918097     -4.977888      6.774798
  C      -1.961960     -3.751344      6.751748
  C      -1.870375     -2.905569      8.065477
  C      -0.369194     -2.753775      8.378010
  C       0.303823     -2.901214      7.008349
  C      -0.491476     -4.044732      6.375381
  C      -2.442428     -5.996663      7.831574
  H      -2.100495      0.757882     -3.511696
  H      -3.481057     -0.344395     -3.698178
  H      -1.837291     -0.998518     -3.552286
  H      -3.341076      0.532043     -1.332974
  H      -1.700232     -0.105060     -1.188047
  H      -4.211306     -1.795491     -1.741649
  H      -2.567345     -2.434651     -1.585249
  H      -4.128835      0.076287      0.846150
  H      -5.366530     -0.989945      0.127511
  H      -5.598690     -0.846799      2.628719
  H      -5.254501     -2.496455      2.060653
  H      -3.252308     -0.552739      3.290165
  H      -3.848154     -2.044029      4.036174
  H      -1.370072     -2.675480      4.203273
  H      -1.174760      0.008080      2.834265
  H      -1.272058     -0.359086      4.561634
  H       1.109128      0.418427      3.533871
  H       1.106014     -0.993757      4.611165
  H       0.958778     -1.047509      1.548252
  H       2.190745     -1.845028      2.547429
  H       0.593721     -3.462751      3.383330
  H       0.029828     -3.268923      1.729015
  H      -1.474753     -2.395831      0.454318
  H      -1.852833     -0.789009      1.084385
  H      -8.281320      0.177333      6.692457
  H      -9.096911      0.409080      5.131653
  H     -10.055261      0.197715      6.612707
  H      -9.244325     -2.155501      6.838694
  H     -10.028772     -1.941834      5.269189
  H      -6.999235     -1.875523      5.780885
  H      -7.774007     -1.533107      4.216690
  H      -9.024889     -4.393936      6.323210
  H      -7.348740     -4.021397      6.779442
  H      -6.493120     -5.969613      5.741092
  H      -8.076574     -6.548031      6.280763
  H      -7.727224     -7.194607      3.901318
  H      -8.950050     -5.914967      3.929519
  H      -7.796727     -6.230000      1.503864
  H      -9.827374     -5.098163      1.928813
  H      -9.004328     -3.634854      2.479612
  H      -9.232674     -4.606575     -0.422985
  H      -9.728532     -3.023746      0.215054
  H      -7.378489     -2.440374      0.707516
  H      -7.280635     -3.154809     -0.911493
  H      -5.756813     -4.170034      1.169939
  H      -6.446575     -5.242574     -0.039609
  H      -5.827142     -3.801233      4.406385
  H      -6.813883     -3.090444      3.095145
  H      -3.083883     -9.835986     11.093271
  H      -2.512193     -8.666134     12.302244
  H      -1.421640     -9.218604     11.013753
  H      -3.965933     -7.518638     10.593248
  H      -2.311740     -6.902229     10.520398
  H      -1.813916     -8.444742      8.601970
  H      -3.458466     -9.088059      8.687173
  H      -5.237059     -7.530173      8.637370
  H      -5.168699     -7.139209      6.907740
  H      -4.684195     -5.197224      9.228650
  H      -6.112746     -5.245215      8.194412
  H      -4.919996     -4.432509      6.265848
  H      -4.294586     -3.476826      7.612231
  H      -2.384965     -3.104832      5.962111
  H      -2.416179     -3.363402      8.902048
  H      -2.323214     -1.916071      7.901400
  H      -0.128655     -1.809946      8.888060
  H      -0.039039     -3.576242      9.034449
  H       1.384603     -3.097549      7.064119
  H       0.162818     -1.975191      6.425536
  H      -0.159546     -4.993071      6.826190
  H      -0.348053     -4.135468      5.291122
  H      -2.378912     -5.456932      8.800126
  H      -1.418278     -6.342529      7.621873
137
Coordinates from ORCA-job /scratch/magstr/orcajob__5661795-WhhW/orca E -6235.895719714968
  N      -2.801634     -3.806344      2.471235
  C      -2.233879     -4.674193      1.436041
  C      -1.871430     -6.019232      2.045589
  N      -3.025371     -6.543677      2.830029
  C      -4.042906     -7.163887      1.936438
  C      -5.419132     -7.108761      2.587438
  N      -5.610440     -5.776655      3.145778
  Mo     -3.951140     -4.852241      3.753283
  N      -3.028972     -5.593839      5.388132
  C      -2.071681     -6.670326      5.087807
  C      -2.593121     -7.473446      3.911345
  H      -1.974450     -7.373644      5.930436
  H      -1.054348     -6.290599      4.858750
  H      -3.483482     -8.034621      4.228371
  H      -1.840485     -8.190163      3.532232
  H      -6.167889     -7.351294      1.812568
  H      -5.510960     -7.899379      3.360693
  H      -4.059292     -6.572726      1.011186
  H      -3.740918     -8.198283      1.689619
  H      -1.312118     -4.279149      0.980895
  H      -2.940685     -4.808547      0.591429
  H      -1.037178     -5.880310      2.748128
  H      -1.568878     -6.758183      1.280444
  C      -2.514941     -0.231958     -3.192499
  C      -2.683614     -0.292959     -1.675434
  C      -3.238261     -1.655176     -1.226586
  N      -3.459305     -1.862203      0.200726
  C      -4.480392     -0.998307      0.780590
  C      -4.828590     -1.504568      2.172971
  C      -3.596637     -1.568939      3.069258
  C      -2.436586     -2.361799      2.429854
  C      -1.143587     -2.112361      3.275543
  C      -0.815100     -0.629655      3.612089
  C       0.714652     -0.546329      3.662061
  C       1.142919     -1.495335      2.540333
  C       0.188242     -2.689298      2.699853
  C      -2.239059     -1.820964      0.995994
  C      -9.130705     -0.147909      6.137280
  C      -9.137766     -1.657049      5.899552
  C      -7.882150     -2.117031      5.162861
  N      -7.899188     -3.526023      4.789892
  C      -7.974325     -4.421890      5.951303
  C      -7.556670     -5.849188      5.586328
  C      -7.879059     -6.136163      4.128817
  C      -6.982528     -5.257063      3.221035
  C      -7.627251     -5.178390      1.805731
  C      -8.988927     -4.440390      1.738561
  C      -9.028916     -3.827824      0.333725
  C      -7.584770     -3.359761      0.125594
  C      -6.740010     -4.499099      0.722609
  C      -6.843554     -3.853841      3.862747
  C      -2.538912     -8.844315     11.334131
  C      -2.982691     -7.737867     10.379369
  C      -2.856040     -8.166724      8.906039
  N      -3.276005     -7.206722      7.896648
  C      -4.718777     -6.924885      7.864484
  C      -5.022377     -5.463968      8.188934
  C      -4.321832     -4.523516      7.201596
  C      -2.912371     -5.009576      6.766470
  C      -1.955613     -3.784208      6.732634
  C      -1.839421     -2.938815      8.043518
  C      -0.334012     -2.808894      8.340073
  C       0.317495     -2.945220      6.959881
  C      -0.492127     -4.079746      6.327943
  C      -2.427744     -6.024791      7.821817
  H      -2.111747      0.737515     -3.518407
  H      -3.478290     -0.382454     -3.704379
  H      -1.827427     -1.016252     -3.546133
  H      -3.360467      0.511483     -1.345231
  H      -1.713585     -0.105869     -1.186853
  H      -4.201637     -1.830719     -1.737634
  H      -2.550058     -2.447501     -1.571693
  H      -4.140544      0.063251      0.844169
  H      -5.366871     -1.017947      0.126944
  H      -5.602587     -0.865116      2.627005
  H      -5.240833     -2.514757      2.069503
  H      -3.260766     -0.544192      3.290332
  H      -3.842747     -2.038636      4.041853
  H      -1.357929     -2.628933      4.220393
  H      -1.180554      0.038336      2.815362
  H      -1.294374     -0.305988      4.546630
  H       1.091747      0.479475      3.537595
  H       1.089612     -0.921928      4.628741
  H       0.976123     -1.006589      1.565319
  H       2.203220     -1.783401      2.586010
  H       0.614659     -3.411378      3.413196
  H       0.058688     -3.230551      1.756494
  H      -1.466613     -2.392797      0.462244
  H      -1.849846     -0.782210      1.079560
  H      -8.257779      0.155721      6.735219
  H      -9.090043      0.403565      5.185434
  H     -10.032661      0.176741      6.674776
  H      -9.221448     -2.179085      6.865361
  H     -10.019883     -1.947200      5.305472
  H      -6.985724     -1.885974      5.787406
  H      -7.776645     -1.530361      4.234934
  H      -9.011163     -4.413244      6.323051
  H      -7.335246     -4.037115      6.775630
  H      -6.470649     -5.965957      5.718837
  H      -8.044473     -6.563322      6.265572
  H      -7.708172     -7.194357      3.881057
  H      -8.939738     -5.923603      3.924929
  H      -7.808620     -6.222311      1.498682
  H      -9.840077     -5.105833      1.940345
  H      -9.024037     -3.639765      2.493916
  H      -9.279839     -4.601341     -0.412450
  H      -9.771484     -3.021905      0.236437
  H      -7.419177     -2.429784      0.694645
  H      -7.337936     -3.146638     -0.924710
  H      -5.785786     -4.151034      1.140945
  H      -6.479038     -5.229370     -0.058641
  H      -5.825564     -3.792321      4.385047
  H      -6.829977     -3.076766      3.090750
  H      -3.145492     -9.753165     11.196687
  H      -2.630894     -8.536703     12.385664
  H      -1.487481     -9.120332     11.157853
  H      -4.029975     -7.461296     10.586386
  H      -2.379790     -6.832418     10.553612
  H      -1.801230     -8.429162      8.703352
  H      -3.438885     -9.092910      8.757735
  H      -5.232477     -7.585572      8.580582
  H      -5.117692     -7.162799      6.861869
  H      -4.694000     -5.250841      9.220581
  H      -6.110652     -5.294777      8.169311
  H      -4.907016     -4.442711      6.267336
  H      -4.276948     -3.510437      7.627145
  H      -2.395581     -3.139113      5.951439
  H      -2.386371     -3.385022      8.885894
  H      -2.276751     -1.942282      7.879323
  H      -0.077953     -1.872883      8.857133
  H      -0.003251     -3.642124      8.982623
  H       1.397786     -3.148970      6.999266
  H       0.174134     -2.013602      6.386647
  H      -0.153623     -5.035450      6.757129
  H      -0.369747     -4.155883      5.239747
  H      -2.359846     -5.478323      8.786695
  H      -1.403561     -6.368048      7.607431
137
Coordinates from ORCA-job /scratch/magstr/orcajob__5661795-WhhW/orca E -6235.895760977952
  N      -2.794788     -3.809123      2.471079
  C      -2.228212     -4.675670      1.434561
  C      -1.867273     -6.022231      2.042500
  N      -3.024029     -6.547257      2.822715
  C      -4.039398     -7.163406      1.924162
  C      -5.418436     -7.108088      2.568780
  N      -5.610499     -5.777174      3.129752
  Mo     -3.951090     -4.857172      3.745806
  N      -3.032642     -5.601971      5.381726
  C      -2.076950     -6.680619      5.083643
  C      -2.595450     -7.479923      3.903164
  H      -1.984552     -7.384842      5.926055
  H      -1.057699     -6.302292      4.860313
  H      -3.487503     -8.040556      4.216605
  H      -1.842687     -8.195876      3.523097
  H      -6.164130     -7.347540      1.790020
  H      -5.513920     -7.900779      3.339699
  H      -4.049952     -6.570250      1.000121
  H      -3.739674     -8.198483      1.676819
  H      -1.305788     -4.281857      0.979499
  H      -2.934651     -4.809079      0.589538
  H      -1.035003     -5.882595      2.747147
  H      -1.562080     -6.760496      1.277731
  C      -2.517117     -0.228720     -3.187162
  C      -2.686345     -0.291097     -1.670288
  C      -3.238444     -1.654646     -1.221777
  N      -3.456602     -1.862954      0.205830
  C      -4.478318     -1.002294      0.788658
  C      -4.820908     -1.508890      2.182489
  C      -3.586073     -1.572445      3.075135
  C      -2.428094     -2.365013      2.432098
  C      -1.133751     -2.116146      3.275146
  C      -0.801738     -0.632666      3.605888
  C       0.728650     -0.549763      3.646275
  C       1.150226     -1.505584      2.528298
  C       0.196118     -2.698046      2.700352
  C      -2.234253     -1.822507      0.998251
  C      -9.107056     -0.161675      6.167642
  C      -9.125679     -1.668220      5.914076
  C      -7.874396     -2.129230      5.170621
  N      -7.898441     -3.535571      4.787141
  C      -7.976100     -4.438590      5.943131
  C      -7.559413     -5.864838      5.571528
  C      -7.879243     -6.143702      4.111586
  C      -6.983233     -5.259447      3.208147
  C      -7.628720     -5.174098      1.793553
  C      -8.994126     -4.440987      1.733608
  C      -9.031379     -3.799992      0.341139
  C      -7.586366     -3.329960      0.142458
  C      -6.744812     -4.482859      0.716298
  C      -6.844770     -3.859428      3.856602
  C      -2.541861     -8.811395     11.360271
  C      -2.984603     -7.714956     10.393749
  C      -2.851833     -8.158309      8.925134
  N      -3.275844     -7.212645      7.902891
  C      -4.719615     -6.933852      7.873625
  C      -5.027634     -5.471731      8.189548
  C      -4.333230     -4.536613      7.193118
  C      -2.920568     -5.017441      6.760662
  C      -1.968390     -3.788847      6.727665
  C      -1.862601     -2.937891      8.035152
  C      -0.358619     -2.776262      8.325794
  C       0.296825     -2.930754      6.949175
  C      -0.502449     -4.080213      6.330984
  C      -2.430343     -6.028754      7.816213
  H      -2.116943      0.742273     -3.512284
  H      -3.479894     -0.382120     -3.699327
  H      -1.826971     -1.010684     -3.540915
  H      -3.364752      0.511869     -1.339620
  H      -1.716986     -0.103239     -1.180706
  H      -4.202032     -1.831828     -1.731852
  H      -2.549029     -2.445405     -1.568185
  H      -4.141972      0.060495      0.851363
  H      -5.367062     -1.025275      0.138087
  H      -5.594396     -0.870833      2.639110
  H      -5.231533     -2.520181      2.080530
  H      -3.249274     -0.548106      3.296494
  H      -3.831111     -2.042965      4.047755
  H      -1.347876     -2.630078      4.221789
  H      -1.171961      0.034329      2.810593
  H      -1.274017     -0.306133      4.542938
  H       1.105903      0.474995      3.513821
  H       1.108646     -0.919451      4.613279
  H       0.977799     -1.023373      1.550950
  H       2.210773     -1.793432      2.570062
  H       0.624774     -3.414445      3.418103
  H       0.063013     -3.247020      1.761841
  H      -1.463868     -2.394947      0.462086
  H      -1.843504     -0.784316      1.080905
  H      -8.230160      0.129104      6.766214
  H      -9.064652      0.399049      5.221275
  H     -10.005124      0.163931      6.711006
  H      -9.211823     -2.199992      6.874303
  H     -10.010743     -1.945192      5.318001
  H      -6.975221     -1.908058      5.794928
  H      -7.767895     -1.535934      4.247136
  H      -9.013532     -4.430420      6.313190
  H      -7.338335     -4.059055      6.770632
  H      -6.473943     -5.984237      5.706805
  H      -8.050538     -6.581513      6.245566
  H      -7.707592     -7.200629      3.858737
  H      -8.940052     -5.931441      3.908248
  H      -7.804183     -6.217351      1.480633
  H      -9.842129     -5.116487      1.914573
  H      -9.038503     -3.658727      2.507362
  H      -9.283678     -4.557977     -0.420170
  H      -9.772490     -2.990843      0.259906
  H      -7.419376     -2.411794      0.730222
  H      -7.338766     -3.096288     -0.903267
  H      -5.785138     -4.147623      1.133065
  H      -6.493899     -5.202733     -0.077978
  H      -5.825911     -3.801176      4.378614
  H      -6.831778     -3.078547      3.088222
  H      -3.145811     -9.722874     11.228819
  H      -2.638539     -8.494139     12.408516
  H      -1.489128     -9.086409     11.190331
  H      -4.033192     -7.438531     10.593942
  H      -2.384221     -6.806594     10.561669
  H      -1.794926     -8.415639      8.727345
  H      -3.428003     -9.090055      8.785570
  H      -5.228883     -7.593225      8.594174
  H      -5.119277     -7.179365      6.873387
  H      -4.696768     -5.250811      9.218716
  H      -6.116522     -5.306640      8.172114
  H      -4.919385     -4.470123      6.258415
  H      -4.294519     -3.518180      7.606208
  H      -2.407948     -3.148944      5.941480
  H      -2.395998     -3.394360      8.880890
  H      -2.322113     -1.951403      7.871440
  H      -0.119078     -1.824113      8.821103
  H      -0.011972     -3.587858      8.986998
  H       1.378222     -3.127403      6.996570
  H       0.150470     -2.010441      6.359413
  H      -0.157582     -5.028387      6.772089
  H      -0.376973     -4.168715      5.243990
  H      -2.357811     -5.478129      8.778215
  H      -1.406931     -6.370998      7.596629
137
Coordinates from ORCA-job /scratch/magstr/orcajob__5661795-WhhW/orca E -6235.895799783591
  N      -2.777898     -3.801946      2.483764
  C      -2.203346     -4.664587      1.447648
  C      -1.853446     -6.016617      2.050501
  N      -3.019338     -6.542522      2.816224
  C      -4.031420     -7.144183      1.904309
  C      -5.413625     -7.091516      2.541095
  N      -5.606286     -5.765187      3.112573
  Mo     -3.945518     -4.855550      3.744691
  N      -3.039136     -5.616216      5.380081
  C      -2.091269     -6.702720      5.082408
  C      -2.605217     -7.487550      3.890971
  H      -2.013866     -7.412903      5.921509
  H      -1.066218     -6.332978      4.871593
  H      -3.503169     -8.046241      4.191269
  H      -1.853569     -8.203942      3.509757
  H      -6.155711     -7.322931      1.756416
  H      -5.514346     -7.891743      3.303736
  H      -4.033375     -6.539841      0.987424
  H      -3.735651     -8.178050      1.646672
  H      -1.273148     -4.272260      1.006157
  H      -2.899667     -4.788699      0.593086
  H      -1.027409     -5.883791      2.763492
  H      -1.543290     -6.751044      1.283982
  C      -2.523503     -0.262111     -3.198403
  C      -2.694241     -0.311098     -1.681287
  C      -3.233265     -1.675579     -1.220026
  N      -3.450230     -1.872973      0.209320
  C      -4.476588     -1.013919      0.785379
  C      -4.816072     -1.511820      2.183149
  C      -3.581372     -1.565079      3.077009
  C      -2.419584     -2.355327      2.438515
  C      -1.125895     -2.093613      3.278547
  C      -0.803697     -0.606588      3.603057
  C       0.726061     -0.514364      3.646513
  C       1.155725     -1.471523      2.532578
  C       0.207575     -2.668712      2.704744
  C      -2.228438     -1.819853      1.001916
  C      -9.108567     -0.186716      6.207629
  C      -9.124231     -1.691354      5.942994
  C      -7.875701     -2.142426      5.188708
  N      -7.895583     -3.546074      4.795478
  C      -7.964267     -4.457530      5.945534
  C      -7.540692     -5.878739      5.562360
  C      -7.867481     -6.148966      4.101895
  C      -6.980696     -5.254595      3.199929
  C      -7.634523     -5.162936      1.788602
  C      -8.999205     -4.427128      1.738718
  C      -9.043391     -3.781482      0.348586
  C      -7.598592     -3.313373      0.143124
  C      -6.755706     -4.469054      0.708742
  C      -6.845595     -3.858461      3.856983
  C      -2.593650     -8.763783     11.402026
  C      -3.026886     -7.684296     10.412424
  C      -2.864330     -8.148944      8.953442
  N      -3.274745     -7.223298      7.906858
  C      -4.717689     -6.942093      7.853659
  C      -5.029635     -5.484021      8.182069
  C      -4.328275     -4.541612      7.197830
  C      -2.920135     -5.030034      6.757794
  C      -1.964358     -3.803847      6.716128
  C      -1.842924     -2.954060      8.023295
  C      -0.335775     -2.805571      8.303320
  C       0.307451     -2.956579      6.920373
  C      -0.503572     -4.098677      6.303558
  C      -2.426970     -6.040760      7.811606
  H      -2.132579      0.709617     -3.532617
  H      -3.483959     -0.430277     -3.710446
  H      -1.824973     -1.040519     -3.543603
  H      -3.381274      0.487988     -1.359112
  H      -1.727478     -0.108886     -1.191964
  H      -4.195083     -1.866684     -1.728708
  H      -2.536488     -2.463125     -1.558935
  H      -4.147229      0.051490      0.839097
  H      -5.365806     -1.048316      0.135964
  H      -5.592095     -0.874482      2.636387
  H      -5.221194     -2.525975      2.089058
  H      -3.248708     -0.538561      3.294302
  H      -3.827636     -2.031895      4.051216
  H      -1.334142     -2.604928      4.228079
  H      -1.176806      0.055195      2.804773
  H      -1.278898     -0.279133      4.538427
  H       1.097697      0.512133      3.511458
  H       1.105401     -0.878100      4.615895
  H       0.983561     -0.993279      1.553314
  H       2.217712     -1.753571      2.578634
  H       0.638471     -3.383795      3.422458
  H       0.077568     -3.217627      1.765295
  H      -1.453573     -2.390207      0.470168
  H      -1.845155     -0.778465      1.079296
  H      -8.228901      0.101923      6.803284
  H      -9.072852      0.381100      5.265175
  H     -10.004356      0.132444      6.758576
  H      -9.202255     -2.230897      6.899669
  H     -10.012187     -1.966484      5.350316
  H      -6.973681     -1.922154      5.809484
  H      -7.777105     -1.542200      4.268790
  H      -9.000786     -4.458335      6.318467
  H      -7.326859     -4.079429      6.774012
  H      -6.453437     -5.993343      5.689392
  H      -8.023813     -6.602547      6.234515
  H      -7.691883     -7.203303      3.840918
  H      -8.930325     -5.940599      3.905200
  H      -7.813401     -6.204735      1.472653
  H      -9.847274     -5.102200      1.921419
  H      -9.038097     -3.647974      2.515655
  H      -9.302087     -4.536936     -0.412950
  H      -9.783085     -2.970240      0.274198
  H      -7.426511     -2.397162      0.732786
  H      -7.356965     -3.076664     -0.903490
  H      -5.793128     -4.136300      1.121007
  H      -6.510136     -5.186927     -0.089133
  H      -5.823676     -3.798365      4.372481
  H      -6.840861     -3.073345      3.093141
  H      -3.188059     -9.681756     11.271879
  H      -2.712226     -8.433177     12.443901
  H      -1.535856     -9.032751     11.255222
  H      -4.081002     -7.413288     10.589779
  H      -2.436027     -6.769300     10.578228
  H      -1.802316     -8.402137      8.779019
  H      -3.431522     -9.086906      8.818552
  H      -5.239924     -7.612122      8.554517
  H      -5.097898     -7.172780      6.842403
  H      -4.704830     -5.272659      9.215048
  H      -6.118409     -5.318616      8.159870
  H      -4.915120     -4.455863      6.264723
  H      -4.277631     -3.530025      7.625627
  H      -2.411413     -3.163565      5.934205
  H      -2.375479     -3.404535      8.872746
  H      -2.293772     -1.963080      7.861858
  H      -0.084788     -1.859437      8.804611
  H       0.010197     -3.625297      8.954851
  H       1.388256     -3.158672      6.957490
  H       0.160108     -2.033129      6.335807
  H      -0.159130     -5.051012      6.736105
  H      -0.389505     -4.182181      5.214837
  H      -2.348980     -5.487789      8.771628
  H      -1.405345     -6.385314      7.586355
137
Coordinates from ORCA-job /scratch/magstr/orcajob__5661795-WhhW/orca E -6235.895827273807
  N      -2.781095     -3.801284      2.488024
  C      -2.206990     -4.661398      1.448855
  C      -1.855666     -6.014883      2.047525
  N      -3.019631     -6.542932      2.814273
  C      -4.033854     -7.143323      1.903218
  C      -5.414035     -7.093248      2.543547
  N      -5.607601     -5.766535      3.113703
  Mo     -3.946908     -4.859300      3.747289
  N      -3.037168     -5.621895      5.378979
  C      -2.090482     -6.709188      5.078263
  C      -2.603784     -7.490885      3.885228
  H      -2.011501     -7.421234      5.915493
  H      -1.065410     -6.339063      4.867865
  H      -3.500891     -8.052427      4.182891
  H      -1.851295     -8.204521      3.500730
  H      -6.157996     -7.327276      1.761359
  H      -5.511538     -7.893285      3.306791
  H      -4.039387     -6.535923      0.988244
  H      -3.737980     -8.176039      1.641169
  H      -1.276910     -4.267539      1.008123
  H      -2.903583     -4.782412      0.594292
  H      -1.028287     -5.884550      2.759214
  H      -1.547459     -6.747386      1.278341
  C      -2.515859     -0.250753     -3.188303
  C      -2.692017     -0.301564     -1.672079
  C      -3.227608     -1.668544     -1.214666
  N      -3.449158     -1.869255      0.213411
  C      -4.479427     -1.013752      0.787233
  C      -4.822566     -1.514075      2.183220
  C      -3.590672     -1.566648      3.081373
  C      -2.426077     -2.353528      2.445073
  C      -1.135052     -2.092456      3.289350
  C      -0.814304     -0.605948      3.617548
  C       0.715339     -0.511803      3.660974
  C       1.146870     -1.468118      2.546617
  C       0.199852     -2.665982      2.717548
  C      -2.230650     -1.814402      1.010666
  C      -9.108665     -0.172700      6.181716
  C      -9.124820     -1.678525      5.925095
  C      -7.875616     -2.133544      5.174384
  N      -7.894522     -3.539080      4.788341
  C      -7.964041     -4.444833      5.942800
  C      -7.539255     -5.867444      5.567321
  C      -7.866783     -6.145300      4.108579
  C      -6.981276     -5.255600      3.201583
  C      -7.638173     -5.171777      1.790700
  C      -9.004414     -4.438768      1.740783
  C      -9.052363     -3.797690      0.348662
  C      -7.608438     -3.328848      0.138672
  C      -6.762667     -4.481325      0.706073
  C      -6.844155     -3.856215      3.852290
  C      -2.590330     -8.762815     11.406141
  C      -3.028079     -7.684383     10.417483
  C      -2.865693     -8.150159      8.959036
  N      -3.274537     -7.227105      7.909650
  C      -4.716181     -6.940134      7.855729
  C      -5.022317     -5.481596      8.185531
  C      -4.319935     -4.541994      7.199832
  C      -2.914702     -5.035761      6.756790
  C      -1.954209     -3.812874      6.710210
  C      -1.828182     -2.959198      8.014631
  C      -0.319587     -2.806981      8.286731
  C       0.319500     -2.969473      6.902820
  C      -0.495497     -4.114477      6.297593
  C      -2.421736     -6.048203      7.809123
  H      -2.128037      0.722805     -3.520664
  H      -3.473407     -0.422964     -3.704342
  H      -1.812587     -1.025620     -3.531630
  H      -3.383350      0.494306     -1.351375
  H      -1.727919     -0.096102     -1.178802
  H      -4.187179     -1.862017     -1.726784
  H      -2.527432     -2.453370     -1.552725
  H      -4.153880      0.052615      0.842091
  H      -5.366814     -1.050645      0.135604
  H      -5.601106     -0.879169      2.635623
  H      -5.225491     -2.529233      2.087079
  H      -3.259736     -0.540305      3.301966
  H      -3.840191     -2.035327      4.053403
  H      -1.344500     -2.605507      4.237590
  H      -1.189307      0.057746      2.822005
  H      -1.288938     -0.281788      4.554435
  H       1.085382      0.515267      3.526305
  H       1.095024     -0.874912      4.630455
  H       0.975219     -0.989713      1.567516
  H       2.209059     -1.749158      2.593751
  H       0.629428     -3.380565      3.436305
  H       0.071307     -3.215373      1.777841
  H      -1.450985     -2.380750      0.482130
  H      -1.851693     -0.771883      1.092587
  H      -8.229564      0.118477      6.776897
  H      -9.071133      0.390414      5.236596
  H     -10.004768      0.150241      6.729835
  H      -9.203177     -2.213276      6.884439
  H     -10.012666     -1.956461      5.333682
  H      -6.974314     -1.909894      5.794999
  H      -7.776122     -1.538145      4.251382
  H      -9.001274     -4.445083      6.313802
  H      -7.328726     -4.061422      6.770444
  H      -6.451946     -5.981447      5.693033
  H      -8.021267     -6.587694      6.244061
  H      -7.691004     -7.200699      3.852366
  H      -8.929737     -5.938404      3.911179
  H      -7.816128     -6.214986      1.479602
  H      -9.850761     -5.114946      1.927173
  H      -9.043208     -3.657332      2.515179
  H      -9.312570     -4.555962     -0.409346
  H      -9.792544     -2.987056      0.273271
  H      -7.436340     -2.410341      0.724577
  H      -7.369132     -3.094785     -0.909000
  H      -5.798919     -4.146697      1.114266
  H      -6.519187     -5.201456     -0.090328
  H      -5.821898     -3.794129      4.366823
  H      -6.837998     -3.075037      3.084673
  H      -3.182254     -9.682412     11.276458
  H      -2.708342     -8.433351     12.448375
  H      -1.532087     -9.029008     11.257916
  H      -4.082638     -7.416950     10.597374
  H      -2.439382     -6.767918     10.582567
  H      -1.803622     -8.403434      8.785055
  H      -3.432257     -9.088735      8.825656
  H      -5.241844     -7.609824      8.554322
  H      -5.095834     -7.167090      6.843454
  H      -4.694128     -5.271379      9.217487
  H      -6.110561     -5.312035      8.166292
  H      -4.908507     -4.452688      6.268197
  H      -4.263337     -3.531378      7.628682
  H      -2.398538     -3.173198      5.926131
  H      -2.354597     -3.409137      8.867929
  H      -2.283024     -1.969961      7.854044
  H      -0.066609     -1.857491      8.780330
  H       0.029601     -3.621657      8.942891
  H       1.400120     -3.172061      6.938055
  H       0.171022     -2.050319      6.311401
  H      -0.153808     -5.063698      6.739146
  H      -0.383545     -4.208763      5.209662
  H      -2.335860     -5.495244      8.768207
  H      -1.403170     -6.397784      7.578013
137
Coordinates from ORCA-job /scratch/magstr/orcajob__5661795-WhhW/orca E -6235.895839925550
  N      -2.779376     -3.802650      2.487157
  C      -2.204274     -4.663574      1.449029
  C      -1.854593     -6.017080      2.047961
  N      -3.019408     -6.543617      2.814051
  C      -4.033515     -7.143229      1.902080
  C      -5.414415     -7.091683      2.540986
  N      -5.607960     -5.764676      3.110489
  Mo     -3.947064     -4.859651      3.746298
  N      -3.038381     -5.621812      5.378553
  C      -2.093282     -6.710713      5.079932
  C      -2.605333     -7.491561      3.885548
  H      -2.018014     -7.423510      5.916980
  H      -1.066788     -6.342741      4.872443
  H      -3.502874     -8.053449      4.181102
  H      -1.852274     -8.205387      3.502423
  H      -6.157753     -7.325793      1.758216
  H      -5.513478     -7.891505      3.304215
  H      -4.038263     -6.535921      0.987028
  H      -3.737960     -8.175969      1.639990
  H      -1.273337     -4.270561      1.009677
  H      -2.899840     -4.783885      0.593505
  H      -1.027184     -5.888374      2.760001
  H      -1.547162     -6.749759      1.278635
  C      -2.510974     -0.256964     -3.192308
  C      -2.689039     -0.306866     -1.676291
  C      -3.223208     -1.674428     -1.218879
  N      -3.446132     -1.874675      0.208984
  C      -4.478656     -1.020319      0.780573
  C      -4.822177     -1.518698      2.177130
  C      -3.591154     -1.568485      3.076816
  C      -2.425162     -2.354522      2.442381
  C      -1.135745     -2.091458      3.288839
  C      -0.818453     -0.604103      3.617158
  C       0.711030     -0.505486      3.659477
  C       1.145181     -1.462720      2.546824
  C       0.201599     -2.662814      2.720339
  C      -2.228931     -1.816036      1.007707
  C      -9.100677     -0.175437      6.196136
  C      -9.118814     -1.680524      5.935330
  C      -7.871148     -2.134581      5.181525
  N      -7.891366     -3.539309      4.792559
  C      -7.958910     -4.447493      5.945229
  C      -7.536136     -5.869454      5.565976
  C      -7.866711     -6.144082      4.107462
  C      -6.981541     -5.253603      3.200963
  C      -7.639150     -5.168023      1.790434
  C      -9.004330     -4.432942      1.741930
  C      -9.051689     -3.789617      0.350665
  C      -7.607217     -3.322682      0.141190
  C      -6.763238     -4.477800      0.705808
  C      -6.843255     -3.855096      3.853749
  C      -2.589660     -8.763665     11.404644
  C      -3.033360     -7.686727     10.416787
  C      -2.867172     -8.150920      8.958321
  N      -3.276150     -7.228765      7.908565
  C      -4.717639     -6.942623      7.853696
  C      -5.024913     -5.484299      8.183835
  C      -4.322767     -4.543699      7.198751
  C      -2.916978     -5.036079      6.756717
  C      -1.957483     -3.812400      6.711189
  C      -1.833966     -2.958934      8.015948
  C      -0.325531     -2.797386      8.284863
  C       0.312877     -2.961661      6.900804
  C      -0.498143     -4.111655      6.300131
  C      -2.423828     -6.049302      7.808431
  H      -2.124824      0.717111     -3.525128
  H      -3.467419     -0.431766     -3.709493
  H      -1.805576     -1.030589     -3.534067
  H      -3.382045      0.488124     -1.357028
  H      -1.725943     -0.099565     -1.181879
  H      -4.181987     -1.869469     -1.731923
  H      -2.521619     -2.458473     -1.555775
  H      -4.155795      0.046942      0.833153
  H      -5.365656     -1.060788      0.128515
  H      -5.601853     -0.883972      2.627898
  H      -5.223735     -2.534483      2.082444
  H      -3.261564     -0.541426      3.296546
  H      -3.840782     -2.036240      4.049156
  H      -1.346324     -2.604213      4.236795
  H      -1.196442      0.058910      2.822538
  H      -1.292987     -0.281731      4.554778
  H       1.077798      0.522459      3.522435
  H       1.092596     -0.865367      4.629433
  H       0.972194     -0.986682      1.566783
  H       2.208167     -1.740619      2.594593
  H       0.632109     -3.373513      3.442357
  H       0.076266     -3.215623      1.782393
  H      -1.446619     -2.380350      0.480898
  H      -1.853211     -0.772382      1.089651
  H      -8.220567      0.113056      6.791140
  H      -9.063562      0.390481      5.252672
  H      -9.995771      0.147036      6.746190
  H      -9.196057     -2.217883      6.893303
  H     -10.007976     -1.955957      5.344772
  H      -6.968791     -1.912572      5.801126
  H      -7.773020     -1.537252      4.259597
  H      -8.995452     -4.448235      6.318209
  H      -7.321788     -4.066024      6.772450
  H      -6.448757     -5.985106      5.688952
  H      -8.017629     -6.590484      6.242295
  H      -7.692193     -7.199069      3.848632
  H      -8.929848     -5.935922      3.912221
  H      -7.818442     -6.210652      1.478617
  H      -9.851638     -5.108040      1.927662
  H      -9.041354     -3.652500      2.517467
  H      -9.313269     -4.546409     -0.408413
  H      -9.790473     -2.977640      0.276654
  H      -7.433803     -2.405760      0.729089
  H      -7.367547     -3.086289     -0.905918
  H      -5.798120     -4.146489      1.113204
  H      -6.523094     -5.196987     -0.092464
  H      -5.819935     -3.793358      4.366106
  H      -6.838797     -3.072675      3.087334
  H      -3.176083     -9.686605     11.273617
  H      -2.710180     -8.436166     12.447214
  H      -1.529798     -9.023504     11.256712
  H      -4.089520     -7.426035     10.597001
  H      -2.450064     -6.767049     10.583133
  H      -1.804047     -8.400907      8.786053
  H      -3.430676     -9.091211      8.823575
  H      -5.243471     -7.613171      8.551322
  H      -5.095943     -7.169303      6.840968
  H      -4.697151     -5.274049      9.215968
  H      -6.113286     -5.315199      8.164152
  H      -4.910269     -4.454485      6.266447
  H      -4.267476     -3.533250      7.628412
  H      -2.401010     -3.172495      5.926996
  H      -2.354384     -3.414133      8.870096
  H      -2.296890     -1.972974      7.858553
  H      -0.076611     -1.844889      8.774558
  H       0.028964     -3.607668      8.943715
  H       1.394309     -3.159600      6.935685
  H       0.160182     -2.044829      6.306825
  H      -0.154285     -5.057783      6.746641
  H      -0.385180     -4.210436      5.212690
  H      -2.337539     -5.497278      8.768002
  H      -1.405388     -6.398563      7.576308
137
Coordinates from ORCA-job /scratch/magstr/orcajob__5661795-WhhW/orca E -6235.895851292285
  N      -2.775696     -3.801873      2.489911
  C      -2.199409     -4.661116      1.451075
  C      -1.852647     -6.016074      2.047393
  N      -3.019271     -6.542519      2.810528
  C      -4.033003     -7.138357      1.895724
  C      -5.414656     -7.086949      2.533263
  N      -5.607915     -5.761052      3.105398
  Mo     -3.946376     -4.860161      3.746004
  N      -3.039329     -5.626246      5.377017
  C      -2.096871     -6.717025      5.078223
  C      -2.608314     -7.493622      3.880615
  H      -2.027092     -7.432513      5.913489
  H      -1.068489     -6.352045      4.874519
  H      -3.506855     -8.055667      4.172637
  H      -1.855287     -8.207685      3.497661
  H      -6.156822     -7.318558      1.748576
  H      -5.516302     -7.888500      3.294299
  H      -4.036783     -6.528396      0.982437
  H      -3.737734     -8.170312      1.630580
  H      -1.267235     -4.268152      1.014608
  H      -2.893668     -4.778593      0.594024
  H      -1.025936     -5.890988      2.761116
  H      -1.545307     -6.747050      1.276433
  C      -2.502911     -0.264416     -3.193539
  C      -2.683633     -0.312167     -1.677714
  C      -3.216945     -1.679805     -1.219302
  N      -3.441567     -1.878329      0.208546
  C      -4.476340     -1.024513      0.777317
  C      -4.821163     -1.520892      2.174173
  C      -3.591529     -1.568035      3.076047
  C      -2.423400     -2.353239      2.444209
  C      -1.135540     -2.087340      3.292437
  C      -0.820203     -0.598466      3.616846
  C       0.709215     -0.495984      3.655226
  C       1.143759     -1.457833      2.546641
  C       0.203221     -2.659179      2.727855
  C      -2.225797     -1.816340      1.009033
  C      -9.100288     -0.179941      6.207105
  C      -9.118721     -1.684217      5.941436
  C      -7.870778     -2.136289      5.186930
  N      -7.890905     -3.540195      4.795077
  C      -7.956558     -4.450819      5.946034
  C      -7.532917     -5.871515      5.563921
  C      -7.865260     -6.144231      4.105646
  C      -6.981984     -5.251419      3.199368
  C      -7.642027     -5.164687      1.790078
  C      -9.007872     -4.430478      1.745464
  C      -9.057766     -3.783130      0.356042
  C      -7.613899     -3.315198      0.145485
  C      -6.768960     -4.472428      0.704312
  C      -6.843879     -3.853953      3.854293
  C      -2.596728     -8.749841     11.415486
  C      -3.044455     -7.680742     10.420620
  C      -2.866524     -8.150285      8.965276
  N      -3.272732     -7.234757      7.908883
  C      -4.714072     -6.949963      7.848045
  C      -5.024206     -5.492819      8.181454
  C      -4.321520     -4.549336      7.199036
  C      -2.916290     -5.041335      6.755634
  C      -1.957572     -3.817543      6.709727
  C      -1.832650     -2.964615      8.014493
  C      -0.323596     -2.793398      8.275762
  C       0.310283     -2.960696      6.889955
  C      -0.498773     -4.115625      6.296545
  C      -2.421278     -6.054491      7.806680
  H      -2.118351      0.709915     -3.527490
  H      -3.458059     -0.442294     -3.712067
  H      -1.795206     -1.037097     -3.532679
  H      -3.378288      0.482428     -1.361065
  H      -1.721773     -0.102805     -1.181895
  H      -4.174735     -1.876683     -1.733458
  H      -2.513884     -2.463455     -1.554068
  H      -4.155349      0.043380      0.828135
  H      -5.362517     -1.067825      0.124221
  H      -5.602154     -0.886062      2.622547
  H      -5.221708     -2.537126      2.080722
  H      -3.263948     -0.540139      3.295056
  H      -3.841418     -2.035286      4.048583
  H      -1.347546     -2.597314      4.241392
  H      -1.201827      0.062040      2.821917
  H      -1.293240     -0.275203      4.554913
  H       1.072845      0.532240      3.511815
  H       1.094419     -0.849622      4.626041
  H       0.968255     -0.987044      1.564459
  H       2.207444     -1.733067      2.594193
  H       0.635103     -3.363519      3.455252
  H       0.079888     -3.218717      1.793907
  H      -1.441426     -2.379759      0.484220
  H      -1.852230     -0.771832      1.090417
  H      -8.220755      0.106401      6.804009
  H      -9.062027      0.389114      5.265560
  H      -9.995891      0.141106      6.757203
  H      -9.196730     -2.224522      6.897685
  H     -10.007669     -1.957578      5.349618
  H      -6.968716     -1.915343      5.807255
  H      -7.772593     -1.537002      4.266299
  H      -8.992783     -4.453634      6.319958
  H      -7.319098     -4.070192      6.773325
  H      -6.445236     -5.986563      5.685344
  H      -8.013007     -6.594072      6.239687
  H      -7.690193     -7.198638      3.844796
  H      -8.928885     -5.936629      3.912188
  H      -7.820905     -6.207137      1.477607
  H      -9.854427     -5.106614      1.930675
  H      -9.043967     -3.652248      2.523351
  H      -9.320034     -4.537940     -0.404869
  H      -9.797020     -2.971316      0.285466
  H      -7.439661     -2.400333      0.736358
  H      -7.376069     -3.074909     -0.901115
  H      -5.802210     -4.143550      1.109280
  H      -6.532990     -5.189601     -0.097055
  H      -5.819878     -3.792380      4.364746
  H      -6.840760     -3.070151      3.089119
  H      -3.174342     -9.678410     11.284975
  H      -2.725942     -8.419237     12.456043
  H      -1.533827     -9.000991     11.274494
  H      -4.103684     -7.428630     10.594579
  H      -2.469856     -6.755501     10.586369
  H      -1.801110     -8.395718      8.800998
  H      -3.424649     -9.093963      8.831310
  H      -5.241906     -7.623913      8.540697
  H      -5.087181     -7.173325      6.832670
  H      -4.697995     -5.284245      9.214455
  H      -6.112718     -5.324726      8.160526
  H      -4.908478     -4.457487      6.266703
  H      -4.266191     -3.540110      7.631748
  H      -2.401924     -3.176962      5.926592
  H      -2.344041     -3.425854      8.870943
  H      -2.304595     -1.982190      7.862300
  H      -0.077566     -1.837047      8.759337
  H       0.037853     -3.598160      8.937583
  H       1.392492     -3.154880      6.921808
  H       0.152806     -2.046377      6.293469
  H      -0.151687     -5.058526      6.747449
  H      -0.387709     -4.219196      5.209319
  H      -2.334024     -5.502555      8.766251
  H      -1.402933     -6.402938      7.573032
137
Coordinates from ORCA-job /scratch/magstr/orcajob__5661795-WhhW/orca E -6235.895858243804
  N      -2.775691     -3.802035      2.490882
  C      -2.199968     -4.660471      1.451203
  C      -1.853381     -6.015833      2.046392
  N      -3.019684     -6.542152      2.810105
  C      -4.034093     -7.137457      1.895771
  C      -5.415423     -7.085940      2.534100
  N      -5.608504     -5.759655      3.105388
  Mo     -3.946370     -4.860369      3.747418
  N      -3.038015     -5.626595      5.377325
  C      -2.096622     -6.717849      5.078102
  C      -2.608394     -7.493620      3.879895
  H      -2.028724     -7.434255      5.912847
  H      -1.067680     -6.354057      4.875076
  H      -3.506522     -8.056486      4.171559
  H      -1.854931     -8.207414      3.497124
  H      -6.157558     -7.318106      1.749456
  H      -5.517173     -7.886950      3.295667
  H      -4.038715     -6.527159      0.982709
  H      -3.738736     -8.169175      1.629888
  H      -1.267934     -4.267283      1.014723
  H      -2.894819     -4.777274      0.594496
  H      -1.025990     -5.892025      2.759639
  H      -1.546956     -6.746233      1.274519
  C      -2.494750     -0.267154     -3.193427
  C      -2.677527     -0.314478     -1.677758
  C      -3.212533     -1.681658     -1.219799
  N      -3.439119     -1.879742      0.207887
  C      -4.474889     -1.025638      0.774865
  C      -4.821500     -1.521127      2.171553
  C      -3.593147     -1.567902      3.075165
  C      -2.423873     -2.353221      2.445150
  C      -1.137079     -2.086389      3.294738
  C      -0.823450     -0.596795      3.618864
  C       0.705924     -0.489803      3.649895
  C       1.138450     -1.453021      2.541702
  C       0.202300     -2.656660      2.730314
  C      -2.224404     -1.817173      1.009997
  C      -9.099672     -0.177363      6.206289
  C      -9.118221     -1.681647      5.940408
  C      -7.870020     -2.134052      5.186487
  N      -7.890286     -3.538156      4.795583
  C      -7.954837     -4.448196      5.947117
  C      -7.531184     -5.869022      5.565531
  C      -7.865008     -6.143052      4.107904
  C      -6.982743     -5.250550      3.200064
  C      -7.644142     -5.165097      1.791440
  C      -9.010085     -4.430925      1.747950
  C      -9.061281     -3.783400      0.358653
  C      -7.617570     -3.315458      0.147125
  C      -6.772533     -4.473557      0.703985
  C      -6.844269     -3.852702      3.853887
  C      -2.598797     -8.750708     11.416042
  C      -3.051146     -7.684711     10.419709
  C      -2.866235     -8.153317      8.964863
  N      -3.270669     -7.238621      7.907041
  C      -4.711947     -6.954297      7.843405
  C      -5.023420     -5.498184      8.180603
  C      -4.319992     -4.551764      7.201171
  C      -2.914751     -5.043118      6.756728
  C      -1.956350     -3.819366      6.713145
  C      -1.830632     -2.969369      8.019677
  C      -0.321141     -2.788091      8.273790
  C       0.308596     -2.956201      6.886159
  C      -0.497903     -4.115577      6.298026
  C      -2.419202     -6.058066      7.805825
  H      -2.109730      0.707055     -3.527234
  H      -3.449280     -0.445185     -3.713077
  H      -1.786629     -1.040024     -3.531324
  H      -3.372014      0.480784     -1.362369
  H      -1.716180     -0.105721     -1.180756
  H      -4.169722     -1.877919     -1.735234
  H      -2.509466     -2.465828     -1.553422
  H      -4.153994      0.042286      0.825377
  H      -5.360211     -1.069549      0.120609
  H      -5.602921     -0.885591      2.618178
  H      -5.222492     -2.537150      2.078136
  H      -3.266406     -0.539744      3.294259
  H      -3.843708     -2.035270      4.047558
  H      -1.349711     -2.596783      4.243343
  H      -1.210814      0.063348      2.826453
  H      -1.292960     -0.275586      4.559389
  H       1.065657      0.539192      3.502051
  H       1.097198     -0.839692      4.619598
  H       0.957546     -0.985122      1.559073
  H       2.203134     -1.725064      2.585476
  H       0.638235     -3.355339      3.460754
  H       0.079177     -3.221648      1.799700
  H      -1.439381     -2.380748      0.486247
  H      -1.850890     -0.772613      1.091401
  H      -8.220847      0.108758      6.804355
  H      -9.060174      0.391801      5.264834
  H      -9.995933      0.143827      6.755270
  H      -9.196952     -2.221899      6.896639
  H     -10.006910     -1.954862      5.348112
  H      -6.968205     -1.912597      5.806972
  H      -7.771573     -1.535396      4.265502
  H      -8.990707     -4.451134      6.322038
  H      -7.316641     -4.067015      6.773535
  H      -6.443301     -5.983554      5.685930
  H      -8.010302     -6.591283      6.242332
  H      -7.690034     -7.197638      3.847643
  H      -8.928827     -5.935651      3.915343
  H      -7.823070     -6.207935      1.480114
  H      -9.856611     -5.106748      1.934376
  H      -9.044969     -3.652436      2.525686
  H      -9.323898     -4.538102     -0.402294
  H      -9.800748     -2.971699      0.288812
  H      -7.442727     -2.401187      0.738855
  H      -7.380483     -3.074117     -0.899359
  H      -5.804613     -4.145997      1.107138
  H      -6.539389     -5.190825     -0.098151
  H      -5.819653     -3.790946      4.362900
  H      -6.841535     -3.069312      3.088186
  H      -3.169373     -9.683381     11.283699
  H      -2.733726     -8.421033     12.456182
  H      -1.533671     -8.994188     11.278376
  H      -4.112492     -7.440036     10.591161
  H      -2.483302     -6.755606     10.587167
  H      -1.799526     -8.395873      8.804881
  H      -3.421351     -9.098506      8.828795
  H      -5.240967     -7.630854      8.532576
  H      -5.082442     -7.174385      6.826404
  H      -4.697949     -5.292140      9.214319
  H      -6.111924     -5.330335      8.159156
  H      -4.906329     -4.457326      6.268672
  H      -4.264926     -3.543862      7.636971
  H      -2.400784     -3.176338      5.931942
  H      -2.332756     -3.438576      8.877361
  H      -2.312108     -1.990596      7.874509
  H      -0.078637     -1.828528      8.752834
  H       0.047427     -3.588175      8.937228
  H       1.391723     -3.146083      6.914834
  H       0.146019     -2.043674      6.288489
  H      -0.147568     -5.055743      6.752300
  H      -0.388528     -4.222699      5.210939
  H      -2.331517     -5.507966      8.766363
  H      -1.400884     -6.405973      7.571152
137
Coordinates from ORCA-job /scratch/magstr/orcajob__5661795-WhhW/orca E -6235.895862374347
  N      -2.774826     -3.802348      2.492541
  C      -2.198156     -4.659825      1.452621
  C      -1.852881     -6.016050      2.046647
  N      -3.020125     -6.542379      2.808870
  C      -4.034623     -7.135531      1.893415
  C      -5.415987     -7.084338      2.531598
  N      -5.608547     -5.758582      3.104300
  Mo     -3.945907     -4.861217      3.748337
  N      -3.037626     -5.629076      5.377231
  C      -2.097736     -6.721304      5.076937
  C      -2.610237     -7.495293      3.877862
  H      -2.031436     -7.438658      5.911018
  H      -1.068252     -6.358911      4.874309
  H      -3.508867     -8.057769      4.168735
  H      -1.857152     -8.209442      3.494938
  H      -6.157906     -7.315347      1.746381
  H      -5.518265     -7.886067      3.292316
  H      -4.038767     -6.523554      0.981463
  H      -3.739598     -8.166907      1.625763
  H      -1.265500     -4.266439      1.017647
  H      -2.892106     -4.775724      0.595052
  H      -1.025935     -5.893693      2.760660
  H      -1.546319     -6.745712      1.274111
  C      -2.489940     -0.268441     -3.192136
  C      -2.674478     -0.315489     -1.676636
  C      -3.208608     -1.683044     -1.218823
  N      -3.436913     -1.880894      0.208658
  C      -4.474343     -1.027692      0.774073
  C      -4.822357     -1.523418      2.170326
  C      -3.595287     -1.568899      3.075582
  C      -2.424291     -2.353178      2.447399
  C      -1.138988     -2.085152      3.298790
  C      -0.827018     -0.594884      3.622351
  C       0.702232     -0.484034      3.648168
  C       1.133728     -1.448776      2.540950
  C       0.201390     -2.654243      2.736005
  C      -2.223294     -1.817104      1.012449
  C      -9.099012     -0.176471      6.206661
  C      -9.117355     -1.680659      5.940239
  C      -7.868763     -2.133067      5.186907
  N      -7.889088     -3.537180      4.796206
  C      -7.952711     -4.447022      5.947928
  C      -7.528807     -5.867843      5.566278
  C      -7.863821     -6.142444      4.108997
  C      -6.982764     -5.249644      3.200028
  C      -7.645895     -5.164315      1.792327
  C      -9.011953     -4.430297      1.750255
  C      -9.064751     -3.782858      0.361062
  C      -7.621306     -3.314478      0.148319
  C      -6.775816     -4.472993      0.703595
  C      -6.843708     -3.851937      3.853845
  C      -2.605909     -8.744487     11.421778
  C      -3.059585     -7.683433     10.420788
  C      -2.866004     -8.154443      8.967776
  N      -3.267285     -7.242739      7.906006
  C      -4.708455     -6.959165      7.837014
  C      -5.022358     -5.504464      8.178243
  C      -4.317396     -4.554820      7.202838
  C      -2.912644     -5.046207      6.756770
  C      -1.954153     -3.822609      6.712634
  C      -1.826207     -2.972784      8.018999
  C      -0.316179     -2.783598      8.265721
  C       0.309233     -2.955192      6.876520
  C      -0.496452     -4.118392      6.294866
  C      -2.416064     -6.061891      7.804715
  H      -2.105902      0.706184     -3.525813
  H      -3.443646     -0.447972     -3.712784
  H      -1.780349     -1.040470     -3.528852
  H      -3.370169      0.479210     -1.362478
  H      -1.713919     -0.105524     -1.178630
  H      -4.164828     -1.880537     -1.735523
  H      -2.504151     -2.466541     -1.551127
  H      -4.154229      0.040440      0.825099
  H      -5.358618     -1.072368      0.118508
  H      -5.604972     -0.888374      2.615579
  H      -5.222556     -2.539709      2.076287
  H      -3.270280     -0.540365      3.295131
  H      -3.846423     -2.036853      4.047546
  H      -1.352950     -2.595811      4.246983
  H      -1.218556      0.064598      2.831529
  H      -1.294269     -0.275005      4.564442
  H       1.058767      0.545509      3.496443
  H       1.097852     -0.830316      4.617391
  H       0.948669     -0.983886      1.557656
  H       2.199232     -1.718041      2.582140
  H       0.640583     -3.347361      3.469821
  H       0.079162     -3.224726      1.808599
  H      -1.437274     -2.380104      0.489613
  H      -1.850613     -0.772253      1.094067
  H      -8.220964      0.109452      6.805934
  H      -9.058374      0.392965      5.265415
  H      -9.995971      0.144539      6.754598
  H      -9.196822     -2.221120      6.896285
  H     -10.005613     -1.953730      5.347221
  H      -6.967266     -1.911526      5.807848
  H      -7.769820     -1.534504      4.265930
  H      -8.988266     -4.450073      6.323663
  H      -7.313890     -4.065600      6.773747
  H      -6.440714     -5.981578      5.685818
  H      -8.006815     -6.590265      6.243666
  H      -7.688716     -7.197034      3.848947
  H      -8.927840     -5.935393      3.917347
  H      -7.825032     -6.207305      1.481388
  H      -9.858342     -5.105880      1.938139
  H      -9.045790     -3.651486      2.527674
  H      -9.327455     -4.537661     -0.399742
  H      -9.804792     -2.971625      0.291835
  H      -7.445881     -2.400604      0.740559
  H      -7.385277     -3.072524     -0.898266
  H      -5.807042     -4.146025      1.105243
  H      -6.544596     -5.190340     -0.099019
  H      -5.818651     -3.790737      4.362103
  H      -6.840977     -3.068466      3.088271
  H      -3.170287     -9.680819     11.288750
  H      -2.748097     -8.413162     12.460415
  H      -1.538678     -8.981875     11.290005
  H      -4.122980     -7.444185     10.586977
  H      -2.497600     -6.750838     10.588672
  H      -1.797952     -8.394855      8.813914
  H      -3.418261     -9.101175      8.830900
  H      -5.239687     -7.638989      8.521186
  H      -5.074197     -7.175394      6.817509
  H      -4.698840     -5.301305      9.213088
  H      -6.110886     -5.337287      8.155262
  H      -4.903575     -4.456441      6.270521
  H      -4.261269     -3.548740      7.642592
  H      -2.399418     -3.178788      5.932373
  H      -2.320479     -3.446330      8.878854
  H      -2.314677     -1.996936      7.877991
  H      -0.075915     -1.820721      8.739234
  H       0.058242     -3.578869      8.931515
  H       1.392925     -3.142469      6.902274
  H       0.142961     -2.045043      6.276300
  H      -0.143345     -5.055967      6.752427
  H      -0.389719     -4.229773      5.207954
  H      -2.328343     -5.512764      8.765693
  H      -1.397618     -6.409086      7.569434
137
Coordinates from ORCA-job /scratch/magstr/orcajob__5661795-WhhW/orca E -6235.895865785509
  N      -2.777231     -3.803448      2.491221
  C      -2.201573     -4.661264      1.451123
  C      -1.854774     -6.016963      2.045849
  N      -3.020820     -6.543077      2.810094
  C      -4.036149     -7.137386      1.896377
  C      -5.416919     -7.085707      2.535553
  N      -5.608953     -5.759204      3.106786
  Mo     -3.945992     -4.861398      3.749725
  N      -3.035744     -5.627322      5.378335
  C      -2.095325     -6.719051      5.077209
  C      -2.609050     -7.494459      3.879557
  H      -2.027230     -7.435762      5.911622
  H      -1.066462     -6.355949      4.872706
  H      -3.506993     -8.056994      4.172495
  H      -1.856008     -8.208549      3.496404
  H      -6.159482     -7.317831      1.751296
  H      -5.518133     -7.886361      3.297535
  H      -4.040920     -6.526330      0.983807
  H      -3.741285     -8.169097      1.629669
  H      -1.269787     -4.267601      1.014510
  H      -2.896589     -4.778512      0.594600
  H      -1.026900     -5.893443      2.758498
  H      -1.548997     -6.747302      1.273633
  C      -2.488275     -0.265562     -3.191235
  C      -2.672030     -0.313745     -1.675660
  C      -3.208081     -1.680791     -1.218738
  N      -3.436814     -1.879383      0.208590
  C      -4.473065     -1.025193      0.774599
  C      -4.821954     -1.521730      2.170431
  C      -3.595008     -1.569399      3.075554
  C      -2.424912     -2.354672      2.447009
  C      -1.139472     -2.089088      3.298878
  C      -0.826234     -0.599372      3.624536
  C       0.703132     -0.487229      3.642756
  C       1.129956     -1.451638      2.533521
  C       0.200231     -2.657938      2.734768
  C      -2.222999     -1.818059      1.012453
  C      -9.098789     -0.173045      6.202698
  C      -9.117119     -1.677480      5.937791
  C      -7.868348     -2.130982      5.185355
  N      -7.888818     -3.535525      4.796249
  C      -7.952611     -4.444086      5.948917
  C      -7.529300     -5.865584      5.568452
  C      -7.864409     -6.141324      4.111340
  C      -6.982972     -5.249624      3.201563
  C      -7.645823     -5.165038      1.793862
  C      -9.011574     -4.430683      1.750695
  C      -9.063971     -3.785224      0.360662
  C      -7.620397     -3.316836      0.148050
  C      -6.775256     -4.474850      0.704829
  C      -6.843548     -3.851435      3.854276
  C      -2.605867     -8.749146     11.418640
  C      -3.061969     -7.688964     10.417964
  C      -2.864265     -8.157231      8.964576
  N      -3.264609     -7.244201      7.903486
  C      -4.705983     -6.962418      7.831952
  C      -5.022493     -5.509060      8.176472
  C      -4.316763     -4.555877      7.204997
  C      -2.911489     -5.045536      6.758516
  C      -1.954224     -3.821011      6.716641
  C      -1.828154     -2.972862      8.024286
  C      -0.318498     -2.773700      8.266939
  C       0.305823     -2.946275      6.877354
  C      -0.496069     -4.113874      6.299136
  C      -2.414569     -6.062344      7.805186
  H      -2.102834      0.708777     -3.524099
  H      -3.442602     -0.442981     -3.711483
  H      -1.780137     -1.038437     -3.529064
  H      -3.366216      0.481857     -1.360431
  H      -1.710771     -0.105776     -1.178113
  H      -4.164543     -1.876522     -1.735659
  H      -2.504694     -2.465049     -1.551535
  H      -4.151052      0.042332      0.826940
  H      -5.357154     -1.067670      0.118688
  H      -5.603782     -0.885913      2.615989
  H      -5.223717     -2.537310      2.075263
  H      -3.268996     -0.541428      3.295960
  H      -3.846591     -2.038017      4.047123
  H      -1.354542     -2.601916      4.245680
  H      -1.222260      0.061748      2.837388
  H      -1.289047     -0.282045      4.569693
  H       1.058026      0.542597      3.489135
  H       1.103949     -0.833010      4.609991
  H       0.939278     -0.987512      1.550930
  H       2.195982     -1.719705      2.569285
  H       0.643356     -3.346911      3.470194
  H       0.076553     -3.232683      1.810119
  H      -1.438173     -2.382212      0.489062
  H      -1.848312     -0.773948      1.094325
  H      -8.221302      0.113377      6.802542
  H      -9.057189      0.395354      5.260861
  H      -9.996255      0.148599      6.749422
  H      -9.197063     -2.216907      6.894383
  H     -10.005105     -1.951120      5.344607
  H      -6.967002     -1.908865      5.806356
  H      -7.768925     -1.533448      4.263761
  H      -8.988010     -4.446035      6.325029
  H      -7.313228     -4.062258      6.774155
  H      -6.441218     -5.979194      5.687976
  H      -8.007220     -6.587363      6.246538
  H      -7.689877     -7.196243      3.852303
  H      -8.928294     -5.933805      3.919497
  H      -7.825258     -6.208218      1.483511
  H      -9.858342     -5.105430      1.939956
  H      -9.045116     -3.650427      2.526670
  H      -9.325937     -4.541071     -0.399344
  H      -9.804356     -2.974417      0.289972
  H      -7.445118     -2.402457      0.739565
  H      -7.383984     -3.076030     -0.898709
  H      -5.806588     -4.147469      1.106534
  H      -6.543647     -5.193184     -0.096779
  H      -5.818400     -3.790352      4.362611
  H      -6.840292     -3.068572      3.088155
  H      -3.165539     -9.687942     11.283112
  H      -2.752287     -8.419653     12.457268
  H      -1.537201     -8.981319     11.289273
  H      -4.126631     -7.454124     10.582436
  H      -2.504159     -6.754207     10.587896
  H      -1.795517     -8.395903      8.812910
  H      -3.414851     -9.104480      8.824721
  H      -5.237823     -7.644747      8.513172
  H      -5.069105     -7.176327      6.811038
  H      -4.700842     -5.308486      9.212384
  H      -6.111136     -5.343132      8.152185
  H      -4.902405     -4.454597      6.272568
  H      -4.260921     -3.551369      7.648289
  H      -2.399396     -3.176104      5.937092
  H      -2.315718     -3.452455      8.884594
  H      -2.324767     -2.000573      7.887527
  H      -0.083100     -1.807802      8.736709
  H       0.061817     -3.564398      8.934730
  H       1.390281     -3.129300      6.902360
  H       0.135703     -2.038150      6.275152
  H      -0.139893     -5.048953      6.759578
  H      -0.389693     -4.228329      5.212535
  H      -2.328736     -5.515068      8.767338
  H      -1.395342     -6.407740      7.570530
137
Coordinates from ORCA-job /scratch/magstr/orcajob__5661795-WhhW/orca E -6235.895868476368
  N      -2.779026     -3.803820      2.490385
  C      -2.204149     -4.661823      1.450073
  C      -1.855873     -6.017115      2.045230
  N      -3.020845     -6.543470      2.810959
  C      -4.036793     -7.138570      1.898425
  C      -5.417098     -7.086685      2.538426
  N      -5.608738     -5.759837      3.109104
  Mo     -3.945578     -4.861447      3.750858
  N      -3.034212     -5.626723      5.379206
  C      -2.092550     -6.717346      5.076855
  C      -2.607270     -7.493878      3.880409
  H      -2.021615     -7.433433      5.911484
  H      -1.064666     -6.352603      4.870315
  H      -3.504656     -8.056404      4.175139
  H      -1.854428     -8.207776      3.496536
  H      -6.160408     -7.319318      1.755097
  H      -5.517214     -7.886889      3.301026
  H      -4.042009     -6.528028      0.985518
  H      -3.742213     -8.170521      1.632257
  H      -1.273111     -4.267960      1.012027
  H      -2.899938     -4.780061      0.594330
  H      -1.027378     -5.892326      2.756868
  H      -1.550443     -6.747898      1.273299
  C      -2.486776     -0.264275     -3.191122
  C      -2.670795     -0.312814     -1.675594
  C      -3.206510     -1.680057     -1.219046
  N      -3.436287     -1.878820      0.208038
  C      -4.472776     -1.024731      0.773546
  C      -4.822936     -1.521906      2.168929
  C      -3.596636     -1.569855      3.074795
  C      -2.426250     -2.355076      2.446865
  C      -1.141490     -2.090409      3.300128
  C      -0.828088     -0.600890      3.626867
  C       0.701296     -0.487136      3.640047
  C       1.125582     -1.451751      2.530035
  C       0.198395     -2.658906      2.736620
  C      -2.222979     -1.818039      1.012777
  C      -9.095295     -0.169138      6.200201
  C      -9.114429     -1.673867      5.937157
  C      -7.866111     -2.128900      5.184882
  N      -7.887276     -3.533821      4.797083
  C      -7.951354     -4.441246      5.950584
  C      -7.529061     -5.863439      5.571164
  C      -7.864262     -6.140028      4.114195
  C      -6.982462     -5.249562      3.203631
  C      -7.645468     -5.165535      1.796007
  C      -9.010617     -4.430239      1.752143
  C      -9.062697     -3.786643      0.361271
  C      -7.618846     -3.319128      0.148178
  C      -6.774333     -4.476851      0.706467
  C      -6.842246     -3.850947      3.855401
  C      -2.610238     -8.751963     11.417751
  C      -3.066416     -7.692860     10.416122
  C      -2.863386     -8.159907      8.963080
  N      -3.262124     -7.247054      7.901167
  C      -4.703598     -6.967040      7.825647
  C      -5.023116     -5.515325      8.174122
  C      -4.316414     -4.558252      7.207173
  C      -2.910802     -5.046303      6.759948
  C      -1.954563     -3.820938      6.718876
  C      -1.828581     -2.973615      8.027033
  C      -0.318993     -2.765880      8.264368
  C       0.303131     -2.940585      6.873985
  C      -0.496604     -4.111857      6.300308
  C      -2.413356     -6.064064      7.805389
  H      -2.101222      0.710172     -3.523534
  H      -3.441021     -0.441460     -3.711599
  H      -1.778608     -1.037073     -3.529040
  H      -3.365230      0.482535     -1.360284
  H      -1.709624     -0.104678     -1.177877
  H      -4.162538     -1.876200     -1.736691
  H      -2.502564     -2.464011     -1.551343
  H      -4.150438      0.042671      0.826911
  H      -5.356239     -1.066452      0.116749
  H      -5.605129     -0.886284      2.614141
  H      -5.224637     -2.537418      2.072889
  H      -3.270726     -0.541976      3.295802
  H      -3.849049     -2.038781      4.046023
  H      -1.358085     -2.604501      4.245864
  H      -1.227517      0.060930      2.842047
  H      -1.288009     -0.285249      4.574037
  H       1.054639      0.542975      3.484801
  H       1.105511     -0.831999      4.606195
  H       0.930781     -0.989003      1.547607
  H       2.192102     -1.718376      2.562265
  H       0.644276     -3.343538      3.474514
  H       0.074638     -3.238127      1.814730
  H      -1.438029     -2.382428      0.489839
  H      -1.847902     -0.774090      1.094950
  H      -8.217621      0.117534      6.799652
  H      -9.053425      0.398039      5.257643
  H      -9.992573      0.153603      6.746578
  H      -9.194297     -2.212132      6.894414
  H     -10.002680     -1.947788      5.344497
  H      -6.964438     -1.906722      5.805417
  H      -7.766550     -1.532266      4.262718
  H      -8.986609     -4.441891      6.327071
  H      -7.311364     -4.059171      6.775298
  H      -6.441044     -5.977535      5.690760
  H      -8.007324     -6.584441      6.249806
  H      -7.690347     -7.195261      3.856040
  H      -8.928039     -5.932035      3.922226
  H      -7.825833     -6.208733      1.486283
  H      -9.857906     -5.104002      1.942648
  H      -9.043562     -3.648749      2.526915
  H      -9.324843     -4.543357     -0.397801
  H      -9.802834     -2.975706      0.289452
  H      -7.443047     -2.404213      0.738657
  H      -7.382341     -3.079778     -0.898892
  H      -5.805679     -4.149254      1.108083
  H      -6.542437     -5.196236     -0.094107
  H      -5.817052     -3.790166      4.363938
  H      -6.838422     -3.068676      3.088731
  H      -3.166105     -9.692662     11.279783
  H      -2.761607     -8.423444     12.455979
  H      -1.540297     -8.980282     11.292156
  H      -4.132245     -7.461001     10.577365
  H      -2.511867     -6.756489     10.587923
  H      -1.793769     -8.396636      8.814489
  H      -3.411877     -9.108011      8.820852
  H      -5.236716     -7.652585      8.502595
  H      -5.062731     -7.177709      6.802629
  H      -4.704006     -5.317799      9.211400
  H      -6.111919     -5.350842      8.148065
  H      -4.901424     -4.453265      6.274737
  H      -4.260424     -3.555613      7.654580
  H      -2.400388     -3.175673      5.939963
  H      -2.309622     -3.457607      8.888501
  H      -2.331974     -2.004351      7.893796
  H      -0.087299     -1.797060      8.729875
  H       0.067210     -3.552035      8.934111
  H       1.388106     -3.120610      6.897667
  H       0.129687     -2.034666      6.269309
  H      -0.137692     -5.044850      6.762986
  H      -0.391726     -4.229361      5.213903
  H      -2.329199     -5.518277      8.768503
  H      -1.393425     -6.407741      7.571065
137
Coordinates from ORCA-job /scratch/magstr/orcajob__5661795-WhhW/orca E -6235.895872458000
  N      -2.782194     -3.804121      2.488484
  C      -2.208826     -4.663035      1.448110
  C      -1.858132     -6.017315      2.044399
  N      -3.021290     -6.543859      2.812790
  C      -4.038029     -7.141059      1.902391
  C      -5.417755     -7.088372      2.543588
  N      -5.608798     -5.760789      3.112828
  Mo     -3.945580     -4.860984      3.751996
  N      -3.032868     -5.624827      5.380506
  C      -2.089071     -6.713693      5.077036
  C      -2.604982     -7.492450      3.882661
  H      -2.013867     -7.428741      5.912056
  H      -1.062675     -6.346360      4.867661
  H      -3.501546     -8.054894      4.180107
  H      -1.852487     -8.206300      3.498068
  H      -6.162099     -7.321912      1.761577
  H      -5.516743     -7.887683      3.307281
  H      -4.044038     -6.532250      0.988354
  H      -3.743651     -8.173508      1.637981
  H      -1.279123     -4.268987      1.007417
  H      -2.906153     -4.782876      0.593856
  H      -1.028576     -5.890476      2.754410
  H      -1.553405     -6.749042      1.273095
  C      -2.485212     -0.263746     -3.192243
  C      -2.669007     -0.312403     -1.676710
  C      -3.205460     -1.679386     -1.220351
  N      -3.436045     -1.878038      0.206562
  C      -4.471925     -1.023147      0.771807
  C      -4.823491     -1.520473      2.166878
  C      -3.597618     -1.569621      3.073227
  C      -2.427784     -2.355700      2.445491
  C      -1.143407     -2.093169      3.300087
  C      -0.827767     -0.604041      3.626727
  C       0.701809     -0.491013      3.635030
  C       1.122274     -1.457279      2.524978
  C       0.195920     -2.663788      2.737895
  C      -2.223059     -1.818437      1.011855
  C      -9.089393     -0.164284      6.199052
  C      -9.110437     -1.669271      5.937741
  C      -7.863049     -2.126400      5.185253
  N      -7.885752     -3.531594      4.798330
  C      -7.951034     -4.438164      5.952425
  C      -7.530631     -5.861167      5.573856
  C      -7.865385     -6.137955      4.116856
  C      -6.982054     -5.249193      3.206366
  C      -7.644257     -5.165213      1.798268
  C      -9.008584     -4.428574      1.753074
  C      -9.059718     -3.787196      0.361143
  C      -7.615510     -3.320985      0.147788
  C      -6.771786     -4.478069      0.708699
  C      -6.840601     -3.850275      3.857383
  C      -2.610186     -8.759866     11.412984
  C      -3.067430     -7.700359     10.412392
  C      -2.858956     -8.163613      8.958957
  N      -3.257720     -7.249985      7.897753
  C      -4.699710     -6.973880      7.818729
  C      -5.024337     -5.524414      8.171735
  C      -4.318038     -4.561955      7.209848
  C      -2.911299     -5.045987      6.762084
  C      -1.958018     -3.818186      6.722755
  C      -1.835256     -2.971457      8.031578
  C      -0.326518     -2.752057      8.265343
  C       0.295491     -2.928209      6.875011
  C      -0.499212     -4.104741      6.305302
  C      -2.412294     -6.064263      7.806263
  H      -2.098490      0.710333     -3.524397
  H      -3.439729     -0.439586     -3.712665
  H      -1.778046     -1.037296     -3.530531
  H      -3.362875      0.483288     -1.361036
  H      -1.707585     -0.104922     -1.179162
  H      -4.161352     -1.875176     -1.738464
  H      -2.501745     -2.463667     -1.552317
  H      -4.148526      0.043919      0.825922
  H      -5.355000     -1.063434      0.114371
  H      -5.605450     -0.884469      2.611948
  H      -5.225787     -2.535650      2.070342
  H      -3.270747     -0.542103      3.294604
  H      -3.850933     -2.038319      4.044343
  H      -1.362430     -2.607400      4.245155
  H      -1.229560      0.058368      2.843636
  H      -1.284389     -0.288565      4.575581
  H       1.055219      0.538761      3.477744
  H       1.108613     -0.835179      4.600328
  H       0.923925     -0.996365      1.542399
  H       2.188895     -1.723919      2.553816
  H       0.643234     -3.343846      3.479221
  H       0.071592     -3.248311      1.819420
  H      -1.438146     -2.383401      0.489487
  H      -1.847190     -0.774798      1.094321
  H      -8.210995      0.122003      6.797633
  H      -9.047400      0.401792      5.255843
  H      -9.985939      0.160122      6.745638
  H      -9.190233     -2.206464      6.895611
  H      -9.999343     -1.942819      5.345897
  H      -6.960762     -1.904918      5.805156
  H      -7.763217     -1.530460      4.262651
  H      -8.986281     -4.437046      6.328920
  H      -7.310564     -4.056371      6.776951
  H      -6.442842     -5.976792      5.693990
  H      -8.010243     -6.581181      6.252593
  H      -7.692677     -7.193555      3.859342
  H      -8.928823     -5.928739      3.924236
  H      -7.825777     -6.208274      1.488879
  H      -9.856579     -5.101204      1.944480
  H      -9.041156     -3.645774      2.526567
  H      -9.322068     -4.544977     -0.396804
  H      -9.799310     -2.975914      0.287679
  H      -7.439282     -2.405098      0.736555
  H      -7.378643     -3.083836     -0.899719
  H      -5.803608     -4.149831      1.110899
  H      -6.538656     -5.198609     -0.090479
  H      -5.815688     -3.790171      4.366660
  H      -6.835609     -3.068540      3.090199
  H      -3.161598     -9.702595     11.271029
  H      -2.766402     -8.434402     12.451466
  H      -1.538876     -8.983417     11.290517
  H      -4.134513     -7.472477     10.571088
  H      -2.516737     -6.762317     10.587497
  H      -1.788184     -8.396527      8.812532
  H      -3.403935     -9.113200      8.813077
  H      -5.232926     -7.663637      8.491281
  H      -5.054805     -7.181403      6.793625
  H      -4.708373     -5.329867      9.210535
  H      -6.113557     -5.363013      8.143763
  H      -4.902229     -4.453529      6.277354
  H      -4.263447     -3.561373      7.661958
  H      -2.404597     -3.173454      5.943805
  H      -2.309704     -3.460800      8.893639
  H      -2.347275     -2.006314      7.901434
  H      -0.101059     -1.779718      8.726489
  H       0.066507     -3.532483      8.937807
  H       1.381227     -3.103377      6.898985
  H       0.117975     -2.025081      6.267317
  H      -0.136648     -5.034925      6.770901
  H      -0.393994     -4.225428      5.219296
  H      -2.331615     -5.520382      8.770722
  H      -1.390879     -6.404255      7.572884
