141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.444498411550
  N      -3.169582     -3.574849      2.207176
  C      -3.123799     -4.546821      1.144731
  C      -2.567440     -5.853908      1.711988
  N      -3.347672     -6.219032      2.890651
  C      -4.535464     -6.965873      2.513563
  C      -5.582915     -6.838646      3.617250
  N      -5.782773     -5.453379      3.991275
  Mo     -4.011120     -4.404663      3.865310
  N      -2.727455     -5.050085      5.302658
  C      -1.770274     -5.941040      4.702855
  C      -2.530424     -6.955470      3.849873
  H      -1.161114     -6.495055      5.418854
  H      -1.072508     -5.379065      4.059114
  H      -3.184367     -7.506322      4.527590
  H      -1.856829     -7.660864      3.339900
  H      -6.495795     -7.318374      3.240660
  H      -5.258203     -7.426201      4.495693
  H      -4.947653     -6.514485      1.607392
  H      -4.298602     -8.022821      2.309050
  H      -2.508460     -4.234733      0.298992
  H      -4.131367     -4.735071      0.732813
  H      -1.536446     -5.671730      2.024395
  H      -2.572440     -6.663314      0.966015
  C      -0.237404     -1.250543     -3.469064
  C      -0.961571     -1.005934     -2.151191
  C      -1.857450     -2.200239     -1.782809
  N      -2.624728     -2.098920     -0.558158
  C      -3.633015     -1.063029     -0.557826
  C      -4.553431     -1.308520      0.628622
  C      -3.778218     -1.224142      1.938627
  C      -2.615161     -2.251635      1.960418
  C      -1.649350     -1.967777      3.158984
  C      -1.228592     -0.500076      3.384098
  C       0.253179     -0.543043      3.760212
  C       0.783714     -1.703263      2.927065
  C      -0.316304     -2.749358      3.085905
  C      -1.819878     -2.035682      0.646591
  C     -10.577806     -0.258231      5.912704
  C     -10.284259     -1.754257      5.901808
  C      -8.822254     -2.031061      5.548726
  N      -8.572241     -3.435736      5.289287
  C      -8.725900     -4.254974      6.481469
  C      -8.075713     -5.624515      6.281621
  C      -8.108697     -5.994488      4.806477
  C      -7.181463     -5.050238      3.989488
  C      -7.718725     -4.986727      2.522007
  C      -9.143143     -4.415123      2.383805
  C      -9.108258     -3.547470      1.126780
  C      -7.708333     -2.943958      1.158133
  C      -6.831994     -4.110786      1.617348
  C      -7.279467     -3.668057      4.663461
  C      -1.426704     -9.923965      9.705475
  C      -1.994039     -8.564278      9.318235
  C      -2.266814     -8.481380      7.805779
  N      -2.908416     -7.275557      7.329564
  C      -4.322188     -7.156954      7.670115
  C      -4.662424     -5.768757      8.194098
  C      -4.210575     -4.719848      7.184008
  C      -2.723665     -4.873783      6.746626
  C      -1.927040     -3.574779      7.106335
  C      -2.169941     -2.960951      8.504381
  C      -0.831746     -2.339326      8.947465
  C       0.062386     -2.396533      7.708866
  C      -0.399293     -3.679019      7.027643
  C      -2.148362     -6.064526      7.552581
  H       0.396104     -0.402498     -3.720700
  H      -0.953207     -1.396559     -4.275642
  H       0.387710     -2.138898     -3.401665
  H      -1.573599     -0.105340     -2.235440
  H      -0.227333     -0.842857     -1.359302
  H      -2.574308     -2.366091     -2.594096
  H      -1.232444     -3.097170     -1.705337
  H      -3.193382     -0.050185     -0.481187
  H      -4.194338     -1.122834     -1.494467
  H      -5.366080     -0.578919      0.626090
  H      -4.975673     -2.306878      0.532603
  H      -3.405961     -0.206437      2.065892
  H      -4.454551     -1.465328      2.759020
  H      -2.195385     -2.354810      4.026462
  H      -1.334916      0.078332      2.465430
  H      -1.827667     -0.010258      4.152444
  H       0.761946      0.399010      3.554502
  H       0.369391     -0.773355      4.820283
  H       0.882804     -1.400108      1.883414
  H       1.752600     -2.063484      3.273427
  H      -0.163487     -3.272756      4.029278
  H      -0.309472     -3.497369      2.296483
  H      -1.023739     -2.774686      0.548251
  H      -1.340155     -1.045956      0.734796
  H      -9.942545      0.250146      6.635684
  H     -10.396202      0.175488      4.931521
  H     -11.615856     -0.077494      6.181529
  H     -10.515431     -2.172466      6.882535
  H     -10.918182     -2.251190      5.165412
  H      -8.173574     -1.643322      6.359809
  H      -8.582682     -1.478715      4.635062
  H      -9.797618     -4.379491      6.663009
  H      -8.286720     -3.756968      7.366769
  H      -7.036175     -5.608744      6.607321
  H      -8.604830     -6.371525      6.877003
  H      -7.816153     -7.036277      4.688075
  H      -9.130048     -5.889661      4.442605
  H      -7.713532     -6.013116      2.140503
  H      -9.892224     -5.203588      2.302806
  H      -9.379730     -3.804722      3.253300
  H      -9.221563     -4.168802      0.235400
  H      -9.894971     -2.792635      1.119730
  H      -7.675847     -2.125799      1.878980
  H      -7.402759     -2.552620      0.188139
  H      -5.927683     -3.795913      2.162075
  H      -6.518130     -4.682195      0.740956
  H      -6.472878     -3.620426      5.406830
  H      -7.116865     -2.895093      3.913625
  H      -2.128695    -10.716903      9.454799
  H      -1.228357     -9.965607     10.774589
  H      -0.495164    -10.112138      9.175256
  H      -2.923022     -8.387821      9.866060
  H      -1.285684     -7.782729      9.601597
  H      -1.315295     -8.581511      7.271227
  H      -2.900153     -9.323689      7.509786
  H      -4.614682     -7.915480      8.406385
  H      -4.907794     -7.336695      6.756629
  H      -4.190314     -5.608136      9.166576
  H      -5.741310     -5.697790      8.349301
  H      -4.788401     -4.845841      6.258027
  H      -4.402950     -3.730605      7.603087
  H      -2.230205     -2.841444      6.349306
  H      -2.490185     -3.719012      9.217859
  H      -2.948330     -2.197919      8.468147
  H      -0.956276     -1.322259      9.318597
  H      -0.386247     -2.933282      9.747177
  H       1.123054     -2.406372      7.959099
  H      -0.132801     -1.538614      7.063240
  H      -0.033362     -4.529603      7.602202
  H      -0.044646     -3.775739      6.004348
  H      -2.118017     -5.766834      8.613509
  H      -1.118010     -6.277628      7.267720
  N      -4.680588     -2.617522      4.811270
  N      -5.073321     -1.569122      5.366203
  H      -4.447571     -1.015714      5.951648
  H      -6.030761     -1.237090      5.249435
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.482833842373
  N      -3.154855     -3.591422      2.246710
  C      -3.092609     -4.564354      1.163620
  C      -2.543593     -5.868585      1.726754
  N      -3.345840     -6.235931      2.910478
  C      -4.547541     -6.983035      2.515788
  C      -5.602698     -6.847208      3.604478
  N      -5.795991     -5.445821      3.973018
  Mo     -4.021596     -4.403710      3.894777
  N      -2.747007     -5.071795      5.317319
  C      -1.774240     -5.978882      4.728603
  C      -2.530791     -6.992090      3.880819
  H      -1.178983     -6.531211      5.462600
  H      -1.055858     -5.430286      4.092779
  H      -3.192023     -7.545113      4.556165
  H      -1.859765     -7.697850      3.364335
  H      -6.517196     -7.314611      3.214551
  H      -5.301742     -7.440883      4.488697
  H      -4.946890     -6.531127      1.599040
  H      -4.308360     -8.041177      2.315346
  H      -2.462978     -4.241704      0.329139
  H      -4.091761     -4.745915      0.726484
  H      -1.510727     -5.692789      2.048917
  H      -2.549663     -6.680609      0.981621
  C      -0.289965     -1.273779     -3.463620
  C      -1.008162     -1.020527     -2.139104
  C      -1.899628     -2.213775     -1.752108
  N      -2.659873     -2.106706     -0.514568
  C      -3.679978     -1.072537     -0.507958
  C      -4.584955     -1.310714      0.693593
  C      -3.785365     -1.224072      1.993220
  C      -2.611659     -2.244174      2.009783
  C      -1.635102     -1.932424      3.198649
  C      -1.229093     -0.451303      3.387771
  C       0.261467     -0.469968      3.752728
  C       0.801193     -1.649536      2.942443
  C      -0.289213     -2.707728      3.132893
  C      -1.836276     -2.038713      0.683320
  C     -10.518979     -0.181166      5.891597
  C     -10.311324     -1.694174      5.879754
  C      -8.865538     -2.031735      5.521461
  N      -8.637487     -3.441144      5.251506
  C      -8.805960     -4.281496      6.435981
  C      -8.141261     -5.647373      6.222761
  C      -8.138909     -6.002906      4.738234
  C      -7.212318     -5.037096      3.941711
  C      -7.716851     -4.978538      2.451655
  C      -9.162529     -4.453183      2.269299
  C      -9.127755     -3.586383      1.005170
  C      -7.748503     -2.931119      1.064780
  C      -6.841678     -4.067416      1.554181
  C      -7.335992     -3.665063      4.641458
  C      -1.356624     -9.953353      9.673039
  C      -1.932033     -8.585345      9.310123
  C      -2.270850     -8.494922      7.811005
  N      -2.925968     -7.276908      7.361632
  C      -4.329114     -7.145044      7.775475
  C      -4.627697     -5.748755      8.313354
  C      -4.214344     -4.702917      7.279710
  C      -2.736032     -4.872334      6.776951
  C      -1.916490     -3.581483      7.110743
  C      -2.127299     -2.964133      8.518263
  C      -0.768707     -2.349950      8.932303
  C       0.101702     -2.416337      7.669471
  C      -0.387281     -3.697202      6.994986
  C      -2.143261     -6.069617      7.553578
  H       0.345234     -0.423072     -3.731268
  H      -1.013605     -1.429296     -4.271939
  H       0.342803     -2.166345     -3.396318
  H      -1.625603     -0.116636     -2.224572
  H      -0.266456     -0.843506     -1.348522
  H      -2.624609     -2.390116     -2.561072
  H      -1.269028     -3.114040     -1.676586
  H      -3.242344     -0.053123     -0.444441
  H      -4.253403     -1.139280     -1.442310
  H      -5.399846     -0.575706      0.702072
  H      -5.024149     -2.310405      0.603919
  H      -3.406461     -0.202067      2.114692
  H      -4.443352     -1.455561      2.836444
  H      -2.176178     -2.288858      4.084918
  H      -1.352696      0.106269      2.451429
  H      -1.835208      0.052832      4.149450
  H       0.761021      0.477784      3.521888
  H       0.390779     -0.672417      4.823566
  H       0.889386     -1.368410      1.884748
  H       1.783735     -1.991886      3.286991
  H      -0.124334     -3.212581      4.091218
  H      -0.279266     -3.480604      2.357886
  H      -1.036964     -2.782697      0.579249
  H      -1.347563     -1.049114      0.766694
  H      -9.837761      0.290747      6.609970
  H     -10.321860      0.246611      4.902024
  H     -11.545808      0.067829      6.177109
  H     -10.559470     -2.105980      6.865802
  H     -10.973781     -2.162788      5.140601
  H      -8.201922     -1.665191      6.338422
  H      -8.603547     -1.475418      4.608609
  H      -9.882894     -4.410007      6.610433
  H      -8.376193     -3.790559      7.335888
  H      -7.103226     -5.625707      6.572711
  H      -8.672298     -6.410368      6.804023
  H      -7.830560     -7.044754      4.608906
  H      -9.157538     -5.909645      4.348267
  H      -7.668635     -6.007872      2.067440
  H      -9.884622     -5.271832      2.173242
  H      -9.449362     -3.848001      3.134638
  H      -9.196968     -4.218355      0.109037
  H      -9.946892     -2.858649      0.971058
  H      -7.761233     -2.104199      1.787444
  H      -7.427995     -2.525815      0.098706
  H      -5.960779     -3.708544      2.109831
  H      -6.475811     -4.632762      0.687848
  H      -6.546392     -3.630478      5.406673
  H      -7.150709     -2.867357      3.914130
  H      -2.078145    -10.748203      9.451983
  H      -1.109099    -10.002007     10.738527
  H      -0.443842    -10.153037      9.099833
  H      -2.840081     -8.400935      9.900985
  H      -1.206563     -7.802320      9.567739
  H      -1.339897     -8.606507      7.232217
  H      -2.923334     -9.338021      7.539614
  H      -4.586728     -7.900485      8.533527
  H      -4.976734     -7.330124      6.899080
  H      -4.106959     -5.589296      9.267039
  H      -5.701565     -5.663757      8.522394
  H      -4.848888     -4.828403      6.395095
  H      -4.382935     -3.703359      7.694935
  H      -2.237547     -2.843289      6.359301
  H      -2.441597     -3.723643      9.242916
  H      -2.909180     -2.196215      8.497956
  H      -0.875608     -1.327529      9.310786
  H      -0.308367     -2.949872      9.726801
  H       1.173846     -2.432259      7.895210
  H      -0.100368     -1.551469      7.024192
  H      -0.013848     -4.556861      7.565074
  H      -0.051858     -3.800957      5.957963
  H      -2.071130     -5.765980      8.614278
  H      -1.119173     -6.290311      7.232944
  N      -4.597918     -2.673046      4.807590
  N      -4.955632     -1.601486      5.373874
  H      -4.306081     -1.071014      5.963090
  H      -5.912424     -1.235428      5.270698
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.509785624243
  N      -3.156788     -3.608367      2.260584
  C      -3.082516     -4.576487      1.156786
  C      -2.521969     -5.875918      1.703106
  N      -3.325150     -6.257910      2.895826
  C      -4.537492     -7.009742      2.498430
  C      -5.584366     -6.878022      3.589546
  N      -5.772403     -5.465377      3.960059
  Mo     -4.014724     -4.418315      3.904133
  N      -2.732028     -5.100343      5.288900
  C      -1.744380     -6.012344      4.704365
  C      -2.498281     -7.026356      3.864285
  H      -1.151384     -6.558315      5.446144
  H      -1.019506     -5.465623      4.073102
  H      -3.157815     -7.587353      4.538312
  H      -1.831224     -7.725260      3.332188
  H      -6.503043     -7.336526      3.199068
  H      -5.290394     -7.476355      4.473183
  H      -4.939164     -6.554304      1.581300
  H      -4.290625     -8.065354      2.292162
  H      -2.454975     -4.234240      0.327413
  H      -4.077909     -4.755586      0.710496
  H      -1.486724     -5.701161      2.025132
  H      -2.531689     -6.687173      0.956497
  C      -0.332335     -1.261000     -3.450554
  C      -1.049082     -1.009862     -2.122166
  C      -1.938982     -2.203169     -1.732403
  N      -2.697084     -2.099261     -0.487268
  C      -3.722944     -1.063878     -0.472261
  C      -4.618992     -1.303265      0.736229
  C      -3.806733     -1.224426      2.030362
  C      -2.626485     -2.237328      2.037281
  C      -1.643537     -1.923535      3.220122
  C      -1.248939     -0.435444      3.409197
  C       0.248310     -0.442196      3.761100
  C       0.792146     -1.618568      2.941965
  C      -0.288542     -2.690630      3.137745
  C      -1.862222     -2.033062      0.705895
  C     -10.401774     -0.107032      5.875366
  C     -10.242714     -1.628236      5.879663
  C      -8.813402     -2.009343      5.501674
  N      -8.606894     -3.426255      5.243347
  C      -8.772847     -4.259168      6.440582
  C      -8.115022     -5.631951      6.230575
  C      -8.120990     -6.003704      4.746840
  C      -7.200972     -5.043999      3.934253
  C      -7.708529     -4.997914      2.445172
  C      -9.164254     -4.484224      2.266120
  C      -9.146021     -3.625042      0.993369
  C      -7.770037     -2.956073      1.037675
  C      -6.847295     -4.081664      1.530991
  C      -7.310006     -3.663647      4.624961
  C      -1.372418     -9.939258      9.712074
  C      -1.955299     -8.577685      9.327420
  C      -2.271804     -8.499447      7.823336
  N      -2.932138     -7.285749      7.352604
  C      -4.347768     -7.160769      7.748549
  C      -4.661748     -5.758998      8.270266
  C      -4.238222     -4.715675      7.235156
  C      -2.744825     -4.879526      6.760187
  C      -1.938263     -3.582714      7.095541
  C      -2.179862     -2.957396      8.499143
  C      -0.829504     -2.326224      8.931381
  C       0.064853     -2.394733      7.680192
  C      -0.403838     -3.685010      7.003708
  C      -2.158513     -6.070175      7.547060
  H       0.305731     -0.408694     -3.723469
  H      -1.058474     -1.417328     -4.263085
  H       0.304460     -2.157160     -3.388776
  H      -1.668785     -0.102542     -2.203603
  H      -0.304765     -0.827434     -1.329745
  H      -2.667559     -2.380933     -2.542287
  H      -1.306767     -3.107284     -1.662630
  H      -3.284836     -0.041519     -0.410571
  H      -4.301324     -1.128148     -1.407040
  H      -5.435701     -0.565469      0.755896
  H      -5.070727     -2.301214      0.643247
  H      -3.421323     -0.201589      2.155295
  H      -4.451066     -1.451680      2.887424
  H      -2.177024     -2.273412      4.115017
  H      -1.387226      0.124217      2.471740
  H      -1.859335      0.064223      4.175238
  H       0.739278      0.513844      3.529640
  H       0.390690     -0.644961      4.834564
  H       0.867397     -1.331955      1.880368
  H       1.786223     -1.953046      3.272072
  H      -0.110714     -3.202315      4.093922
  H      -0.278858     -3.464382      2.357325
  H      -1.058596     -2.777650      0.596982
  H      -1.367238     -1.044334      0.791959
  H      -9.688149      0.353869      6.577102
  H     -10.207790      0.305628      4.873481
  H     -11.416440      0.186480      6.177980
  H     -10.487149     -2.023802      6.877668
  H     -10.933837     -2.090310      5.156857
  H      -8.127465     -1.645961      6.307764
  H      -8.548925     -1.465073      4.577868
  H      -9.850946     -4.376926      6.631428
  H      -8.329111     -3.761077      7.333499
  H      -7.072350     -5.606888      6.578411
  H      -8.641131     -6.390565      6.826846
  H      -7.816740     -7.050150      4.620693
  H      -9.143196     -5.913844      4.355165
  H      -7.653422     -6.032562      2.068090
  H      -9.882135     -5.312405      2.183587
  H      -9.453736     -3.874606      3.133425
  H      -9.215794     -4.266433      0.099008
  H      -9.976649     -2.905189      0.955961
  H      -7.784782     -2.121852      1.759264
  H      -7.455974     -2.546841      0.067201
  H      -5.966283     -3.702194      2.072655
  H      -6.471231     -4.651283      0.667729
  H      -6.511355     -3.626828      5.386811
  H      -7.118923     -2.866492      3.891947
  H      -2.084599    -10.747771      9.486368
  H      -1.138892     -9.981295     10.785257
  H      -0.444651    -10.140180      9.154041
  H      -2.877333     -8.395251      9.904364
  H      -1.242849     -7.780656      9.594345
  H      -1.328212     -8.610182      7.257900
  H      -2.911598     -9.354507      7.545553
  H      -4.607629     -7.912625      8.512991
  H      -4.989816     -7.365762      6.869240
  H      -4.158078     -5.587419      9.234628
  H      -5.742777     -5.676318      8.461153
  H      -4.868144     -4.854189      6.348360
  H      -4.422228     -3.707165      7.626633
  H      -2.257537     -2.848919      6.334900
  H      -2.502280     -3.717166      9.226050
  H      -2.975044     -2.199226      8.460362
  H      -0.950130     -1.299952      9.305203
  H      -0.375915     -2.918299      9.740296
  H       1.137190     -2.397676      7.922278
  H      -0.133037     -1.532308      7.023096
  H      -0.032561     -4.541731      7.588290
  H      -0.045720     -3.797727      5.971013
  H      -2.101179     -5.751797      8.606962
  H      -1.123824     -6.284229      7.248951
  N      -4.517031     -2.804366      4.795126
  N      -4.851628     -1.725708      5.393549
  H      -4.183048     -1.216871      5.981722
  H      -5.805733     -1.343865      5.313834
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.523948178573
  N      -3.160676     -3.618660      2.289182
  C      -3.070528     -4.584535      1.176110
  C      -2.507515     -5.881022      1.715198
  N      -3.318548     -6.269787      2.905147
  C      -4.532903     -7.021362      2.496950
  C      -5.582787     -6.883491      3.579682
  N      -5.765689     -5.463371      3.942106
  Mo     -4.025251     -4.411836      3.927198
  N      -2.748846     -5.113418      5.287975
  C      -1.751478     -6.031484      4.720602
  C      -2.496766     -7.045681      3.879242
  H      -1.172556     -6.569564      5.480443
  H      -1.013992     -5.486526      4.103753
  H      -3.163982     -7.609763      4.543429
  H      -1.829752     -7.741138      3.342805
  H      -6.504922     -7.331668      3.184867
  H      -5.305044     -7.478203      4.469945
  H      -4.923010     -6.566081      1.574377
  H      -4.280603     -8.076197      2.293469
  H      -2.439383     -4.227262      0.356511
  H      -4.061063     -4.756955      0.718369
  H      -1.473790     -5.711256      2.045270
  H      -2.516970     -6.692668      0.969156
  C      -0.366735     -1.256864     -3.421067
  C      -1.084654     -1.007730     -2.093362
  C      -1.969647     -2.202475     -1.701957
  N      -2.727009     -2.101188     -0.454606
  C      -3.757660     -1.068647     -0.439711
  C      -4.647431     -1.304198      0.773077
  C      -3.828310     -1.226315      2.061848
  C      -2.642576     -2.230023      2.069015
  C      -1.654062     -1.911837      3.243626
  C      -1.255089     -0.420660      3.417463
  C       0.244800     -0.427634      3.760573
  C       0.781380     -1.613927      2.949831
  C      -0.300525     -2.683334      3.159568
  C      -1.886178     -2.030767      0.733745
  C     -10.321041     -0.057992      5.864818
  C     -10.203439     -1.582559      5.866296
  C      -8.789484     -1.993445      5.467282
  N      -8.602944     -3.412681      5.207727
  C      -8.770265     -4.242889      6.409556
  C      -8.114378     -5.618330      6.204001
  C      -8.115364     -5.997575      4.722647
  C      -7.201760     -5.037303      3.907118
  C      -7.696563     -5.003695      2.417939
  C      -9.162727     -4.517197      2.229574
  C      -9.154414     -3.663619      0.953000
  C      -7.790295     -2.969816      1.000993
  C      -6.848064     -4.075613      1.503658
  C      -7.306031     -3.656137      4.592468
  C      -1.341182     -9.931994      9.688837
  C      -1.935286     -8.573475      9.312256
  C      -2.274716     -8.494955      7.814672
  N      -2.945555     -7.281374      7.354145
  C      -4.354429     -7.158936      7.780855
  C      -4.657562     -5.756756      8.305632
  C      -4.253923     -4.715506      7.260637
  C      -2.765212     -4.875045      6.767579
  C      -1.954661     -3.582420      7.092029
  C      -2.188449     -2.954281      8.497860
  C      -0.833935     -2.323004      8.920511
  C       0.053755     -2.395811      7.663664
  C      -0.421365     -3.685669      6.990192
  C      -2.168908     -6.066495      7.539141
  H       0.270250     -0.404041     -3.698051
  H      -1.090744     -1.417073     -4.236180
  H       0.274188     -2.151583     -3.361382
  H      -1.707161     -0.101073     -2.173926
  H      -0.341746     -0.817652     -1.300145
  H      -2.698021     -2.385168     -2.511850
  H      -1.335368     -3.106262     -1.632885
  H      -3.322248     -0.044054     -0.384998
  H      -4.336768     -1.137879     -1.374108
  H      -5.463730     -0.564894      0.797706
  H      -5.108370     -2.298404      0.680811
  H      -3.439032     -0.203632      2.182217
  H      -4.463187     -1.441994      2.929127
  H      -2.182762     -2.242498      4.147768
  H      -1.397839      0.131772      2.475323
  H      -1.864425      0.087512      4.179444
  H       0.737196      0.525882      3.519291
  H       0.394072     -0.619105      4.835967
  H       0.850548     -1.336465      1.884453
  H       1.778829     -1.946884      3.273106
  H      -0.118895     -3.190985      4.118146
  H      -0.297201     -3.464455      2.385725
  H      -1.079152     -2.772432      0.624305
  H      -1.387607     -1.042596      0.817003
  H      -9.578421      0.382859      6.551164
  H     -10.135010      0.351402      4.859080
  H     -11.319263      0.269661      6.188975
  H     -10.443048     -1.974421      6.868007
  H     -10.917868     -2.029020      5.154981
  H      -8.084718     -1.639930      6.264269
  H      -8.526048     -1.453578      4.540009
  H      -9.848195     -4.353390      6.606944
  H      -8.321976     -3.740761      7.298636
  H      -7.072357     -5.591392      6.557304
  H      -8.639380     -6.374778      6.804930
  H      -7.808100     -7.043978      4.597746
  H      -9.136814     -5.915899      4.324745
  H      -7.621227     -6.038999      2.045191
  H      -9.865783     -5.359334      2.151998
  H      -9.467009     -3.909230      3.094532
  H      -9.208476     -4.310167      0.060067
  H      -9.999852     -2.960869      0.906060
  H      -7.823174     -2.134165      1.722258
  H      -7.476177     -2.551854      0.033547
  H      -5.977104     -3.672499      2.043277
  H      -6.450715     -4.642632      0.647333
  H      -6.509962     -3.620837      5.357890
  H      -7.104718     -2.858324      3.860946
  H      -2.052613    -10.745753      9.474833
  H      -1.089670     -9.976426     10.758653
  H      -0.420189    -10.133135      9.117616
  H      -2.849627     -8.393597      9.903989
  H      -1.224875     -7.770945      9.571700
  H      -1.340103     -8.605378      7.232944
  H      -2.915502     -9.352579      7.544546
  H      -4.593689     -7.909665      8.553805
  H      -5.019303     -7.370759      6.919418
  H      -4.138484     -5.582281      9.262034
  H      -5.735582     -5.671854      8.515513
  H      -4.907658     -4.861727      6.393064
  H      -4.436313     -3.702295      7.640552
  H      -2.277770     -2.847703      6.333549
  H      -2.508102     -3.712712      9.228419
  H      -2.987445     -2.198831      8.463177
  H      -0.949655     -1.296297      9.296306
  H      -0.376617     -2.914889      9.728328
  H       1.128368     -2.397484      7.897915
  H      -0.145928     -1.532891      7.006265
  H      -0.049036     -4.543776      7.574193
  H      -0.067077     -3.804626      5.956139
  H      -2.093128     -5.744766      8.598329
  H      -1.136975     -6.278540      7.227785
  N      -4.470863     -2.909954      4.765875
  N      -4.783159     -1.817792      5.380139
  H      -4.101504     -1.331684      5.965691
  H      -5.729399     -1.426366      5.313412
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.527392011177
  N      -3.099017     -3.634981      2.323872
  C      -3.006663     -4.580971      1.194366
  C      -2.458408     -5.892797      1.709123
  N      -3.277045     -6.300117      2.885289
  C      -4.490869     -7.038562      2.457271
  C      -5.551885     -6.892419      3.526967
  N      -5.730194     -5.470978      3.883488
  Mo     -3.990827     -4.432507      3.940830
  N      -2.747190     -5.186640      5.296830
  C      -1.742659     -6.100696      4.735630
  C      -2.468027     -7.094391      3.853607
  H      -1.191664     -6.653135      5.503278
  H      -0.984923     -5.544842      4.154997
  H      -3.144260     -7.680045      4.488405
  H      -1.789324     -7.772074      3.309261
  H      -6.475411     -7.329148      3.123418
  H      -5.292933     -7.484461      4.423852
  H      -4.860902     -6.577480      1.529948
  H      -4.243491     -8.094638      2.253657
  H      -2.366263     -4.206617      0.390749
  H      -3.995112     -4.729870      0.725057
  H      -1.424554     -5.743346      2.047264
  H      -2.473017     -6.689252      0.946944
  C      -0.545779     -1.095874     -3.417301
  C      -1.231119     -0.890777     -2.066476
  C      -2.077382     -2.112444     -1.675975
  N      -2.798451     -2.055889     -0.405357
  C      -3.851323     -1.048539     -0.342825
  C      -4.695097     -1.306623      0.897645
  C      -3.831801     -1.246856      2.157287
  C      -2.627304     -2.224368      2.111062
  C      -1.603856     -1.911052      3.253323
  C      -1.182309     -0.423621      3.410073
  C       0.323596     -0.448744      3.719104
  C       0.826651     -1.642398      2.899435
  C      -0.263347     -2.697914      3.131900
  C      -1.920399     -1.991347      0.754953
  C     -10.299758     -0.050290      5.840371
  C     -10.163876     -1.572965      5.814899
  C      -8.758600     -1.970733      5.370591
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  C      -8.072756     -5.985504      4.693050
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  C      -7.653390     -5.029473      2.370339
  C      -9.138923     -4.612415      2.169738
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  C      -7.826389     -3.005391      0.955687
  C      -6.840578     -4.067403      1.463702
  C      -7.270021     -3.645366      4.518042
  C      -1.453824     -9.897346      9.859450
  C      -2.033149     -8.546748      9.439115
  C      -2.351610     -8.505021      7.936321
  N      -2.997798     -7.295589      7.433499
  C      -4.403954     -7.135868      7.853401
  C      -4.687519     -5.711106      8.319565
  C      -4.249969     -4.716524      7.244103
  C      -2.761483     -4.910863      6.774584
  C      -1.928881     -3.627055      7.068584
  C      -2.137354     -2.968240      8.464231
  C      -0.771063     -2.344023      8.855191
  C       0.099908     -2.454657      7.590384
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  C      -2.196494     -6.092824      7.585156
  H       0.063653     -0.224481     -3.695727
  H      -1.286980     -1.256881     -4.215656
  H       0.116708     -1.975612     -3.395492
  H      -1.874144      0.003487     -2.109138
  H      -0.471336     -0.698662     -1.290714
  H      -2.824274     -2.296322     -2.467865
  H      -1.422550     -3.003018     -1.644958
  H      -3.438163     -0.014588     -0.299358
  H      -4.459725     -1.124847     -1.257189
  H      -5.508221     -0.567090      0.964778
  H      -5.166051     -2.295336      0.803639
  H      -3.450859     -0.221225      2.278124
  H      -4.431418     -1.476306      3.045027
  H      -2.105876     -2.229247      4.176230
  H      -1.340356      0.127388      2.470209
  H      -1.769082      0.094499      4.182034
  H       0.822715      0.497815      3.467321
  H       0.494021     -0.640234      4.791348
  H       0.876254     -1.366738      1.833114
  H       1.826575     -1.987336      3.199438
  H      -0.063522     -3.214054      4.081195
  H      -0.290256     -3.474493      2.355211
  H      -1.103869     -2.714566      0.606728
  H      -1.433772     -0.997361      0.838000
  H      -9.537884      0.392646      6.502295
  H     -10.158405      0.375401      4.835025
  H     -11.287221      0.262539      6.206738
  H     -10.374093     -1.981741      6.815851
  H     -10.895304     -2.016394      5.120059
  H      -8.030053     -1.602009      6.138715
  H      -8.532735     -1.440147      4.429072
  H      -9.810885     -4.306413      6.545432
  H      -8.284134     -3.678875      7.216887
  H      -7.040328     -5.548528      6.527158
  H      -8.608382     -6.322918      6.777338
  H      -7.761766     -7.031832      4.586173
  H      -9.093726     -5.919903      4.292063
  H      -7.527925     -6.060250      2.000355
  H      -9.803099     -5.485116      2.095255
  H      -9.474877     -4.015047      3.029944
  H      -9.169286     -4.411431     -0.001209
  H     -10.032952     -3.101723      0.831550
  H      -7.905667     -2.178026      1.682029
  H      -7.516899     -2.564701     -0.002690
  H      -5.991009     -3.626060      2.006457
  H      -6.412109     -4.617043      0.611639
  H      -6.478708     -3.596077      5.287590
  H      -7.063784     -2.859659      3.775364
  H      -2.166491    -10.712262      9.658032
  H      -1.216299     -9.916760     10.932504
  H      -0.527250    -10.121111      9.307430
  H      -2.952659     -8.343451     10.014042
  H      -1.321965     -7.742227      9.687858
  H      -1.412769     -8.646948      7.369389
  H      -3.001230     -9.359831      7.680851
  H      -4.652207     -7.850657      8.656489
  H      -5.071532     -7.374052      7.001699
  H      -4.182101     -5.511136      9.277508
  H      -5.766484     -5.598041      8.508162
  H      -4.901796     -4.879015      6.376196
  H      -4.419230     -3.686833      7.581807
  H      -2.247395     -2.899772      6.302039
  H      -2.455459     -3.707619      9.213628
  H      -2.929662     -2.206804      8.424966
  H      -0.868760     -1.309674      9.212795
  H      -0.311186     -2.924441      9.669112
  H       1.176823     -2.463020      7.810232
  H      -0.096430     -1.603675      6.916670
  H      -0.031598     -4.601921      7.545004
  H      -0.059015     -3.897131      5.915485
  H      -2.113836     -5.738451      8.633676
  H      -1.168111     -6.335944      7.290250
  N      -4.416337     -2.958809      4.793045
  N      -4.703558     -1.865343      5.429892
  H      -4.007381     -1.408205      6.016258
  H      -5.651332     -1.487043      5.408245
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.528837281038
  N      -3.156064     -3.594716      2.307482
  C      -3.064844     -4.540684      1.178633
  C      -2.502749     -5.849949      1.679999
  N      -3.296380     -6.271275      2.862455
  C      -4.509701     -7.017308      2.457277
  C      -5.550242     -6.860923      3.543385
  N      -5.737674     -5.435125      3.869063
  Mo     -4.020510     -4.377259      3.945729
  N      -2.769874     -5.161141      5.273472
  C      -1.759336     -6.067048      4.714497
  C      -2.470864     -7.057034      3.818498
  H      -1.222431     -6.618304      5.492272
  H      -0.995678     -5.501820      4.151490
  H      -3.137520     -7.664477      4.442839
  H      -1.783152     -7.716618      3.263846
  H      -6.481640     -7.308344      3.171072
  H      -5.270878     -7.425337      4.451201
  H      -4.891936     -6.568200      1.529609
  H      -4.259606     -8.074147      2.260480
  H      -2.434241     -4.152612      0.374584
  H      -4.056668     -4.688168      0.716804
  H      -1.464314     -5.699969      2.003329
  H      -2.523237     -6.642439      0.913737
  C      -0.333849     -1.210616     -3.361570
  C      -1.064610     -0.963920     -2.043703
  C      -1.977260     -2.144035     -1.679096
  N      -2.743415     -2.047247     -0.438457
  C      -3.750732     -0.994325     -0.431231
  C      -4.647822     -1.178211      0.783810
  C      -3.828035     -1.162266      2.073095
  C      -2.663784     -2.183873      2.083165
  C      -1.662319     -1.887705      3.242860
  C      -1.196784     -0.411791      3.392933
  C       0.299237     -0.481698      3.733804
  C       0.780895     -1.698512      2.938110
  C      -0.346722     -2.716963      3.151738
  C      -1.903632     -2.002243      0.748365
  C     -10.366650     -0.083796      5.964024
  C     -10.187293     -1.600544      5.910886
  C      -8.803644     -1.962639      5.376050
  N      -8.597072     -3.385054      5.144958
  C      -8.697370     -4.160686      6.390946
  C      -8.016274     -5.529111      6.239970
  C      -8.034156     -5.973759      4.781779
  C      -7.184277     -5.025642      3.889482
  C      -7.695398     -5.074036      2.418910
  C      -9.185537     -4.674855      2.218380
  C      -9.212034     -3.864988      0.913907
  C      -7.884647     -3.100794      0.952231
  C      -6.894348     -4.148180      1.474740
  C      -7.302241     -3.621333      4.516842
  C      -1.399643     -9.908405      9.747303
  C      -2.008197     -8.563128      9.358258
  C      -2.334931     -8.496144      7.859076
  N      -2.998425     -7.286132      7.382144
  C      -4.398414     -7.148327      7.826013
  C      -4.694104     -5.730155      8.297344
  C      -4.268727     -4.728090      7.225429
  C      -2.781644     -4.890895      6.756510
  C      -1.962174     -3.607337      7.068602
  C      -2.176406     -2.973452      8.474573
  C      -0.817939     -2.339846      8.872284
  C       0.052477     -2.421807      7.606541
  C      -0.433008     -3.711271      6.944141
  C      -2.202641     -6.081712      7.544383
  H       0.322831     -0.369931     -3.623986
  H      -1.045550     -1.349521     -4.189466
  H       0.289983     -2.115974     -3.306545
  H      -1.664291     -0.042574     -2.118205
  H      -0.330780     -0.795229     -1.238921
  H      -2.698514     -2.304937     -2.498645
  H      -1.364275     -3.061790     -1.616113
  H      -3.293724      0.021321     -0.401681
  H      -4.330065     -1.065876     -1.364250
  H      -5.404792     -0.379562      0.817892
  H      -5.194135     -2.123977      0.677939
  H      -3.396056     -0.156119      2.193208
  H      -4.467118     -1.335935      2.942982
  H      -2.189010     -2.177951      4.161293
  H      -1.319502      0.135983      2.446675
  H      -1.784282      0.130691      4.146547
  H       0.834349      0.445585      3.486840
  H       0.440139     -0.666556      4.810900
  H       0.862726     -1.434474      1.871328
  H       1.762578     -2.072011      3.260947
  H      -0.182384     -3.241031      4.102686
  H      -0.384415     -3.491375      2.374411
  H      -1.110124     -2.756331      0.640198
  H      -1.376956     -1.029359      0.831880
  H      -9.572128      0.379577      6.569672
  H     -10.315968      0.355791      4.956788
  H     -11.331236      0.197397      6.406718
  H     -10.326485     -2.024725      6.917177
  H     -10.950359     -2.058052      5.261486
  H      -8.035289     -1.560407      6.086623
  H      -8.655498     -1.444862      4.413091
  H      -9.761615     -4.284290      6.640027
  H      -8.229302     -3.600583      7.232784
  H      -6.972341     -5.472107      6.583469
  H      -8.517787     -6.266079      6.882292
  H      -7.697827     -7.013056      4.690663
  H      -9.067224     -5.953142      4.409062
  H      -7.569932     -6.115886      2.085109
  H      -9.846700     -5.551685      2.184397
  H      -9.515288     -4.049113      3.060759
  H      -9.226810     -4.539155      0.041510
  H     -10.092057     -3.211059      0.837185
  H      -7.961913     -2.262050      1.664811
  H      -7.575670     -2.673664     -0.012035
  H      -6.033675     -3.697301      1.988804
  H      -6.480965     -4.726431      0.634561
  H      -6.499413     -3.534244      5.270651
  H      -7.126048     -2.846896      3.755559
  H      -2.094858    -10.734205      9.533237
  H      -1.154960     -9.947535     10.817566
  H      -0.472207    -10.103653      9.187362
  H      -2.926541     -8.388197      9.943238
  H      -1.313154     -7.749639      9.621261
  H      -1.399088     -8.617845      7.283709
  H      -2.974573     -9.353768      7.589801
  H      -4.620470     -7.867043      8.632862
  H      -5.076906     -7.395714      6.986194
  H      -4.191948     -5.530038      9.256399
  H      -5.773530     -5.626595      8.486432
  H      -4.925405     -4.894008      6.360303
  H      -4.453582     -3.700991      7.561741
  H      -2.284847     -2.868553      6.316086
  H      -2.484370     -3.728057      9.211789
  H      -2.979833     -2.223803      8.448956
  H      -0.924970     -1.314096      9.249504
  H      -0.351409     -2.928535      9.675798
  H       1.129329     -2.418677      7.823360
  H      -0.153661     -1.563178      6.946310
  H      -0.055884     -4.569171      7.523115
  H      -0.091249     -3.838241      5.909320
  H      -2.103407     -5.739929      8.596012
  H      -1.176177     -6.314906      7.237222
  N      -4.423054     -2.913450      4.808065
  N      -4.674061     -1.811900      5.461347
  H      -3.950001     -1.376774      6.025380
  H      -5.625617     -1.457019      5.503129
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.530526306538
  N      -3.100873     -3.623124      2.337766
  C      -3.020264     -4.567281      1.209420
  C      -2.467015     -5.880950      1.710135
  N      -3.264475     -6.304648      2.884133
  C      -4.480958     -7.039663      2.478956
  C      -5.522595     -6.860381      3.560071
  N      -5.705649     -5.428843      3.848182
  Mo     -3.985863     -4.389630      3.970753
  N      -2.764491     -5.205847      5.308026
  C      -1.752553     -6.113732      4.762619
  C      -2.452814     -7.091481      3.845000
  H      -1.240879     -6.675016      5.550961
  H      -0.973030     -5.550197      4.219631
  H      -3.128952     -7.706359      4.451946
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  H      -6.456601     -7.314875      3.203374
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  H      -4.853876     -6.595416      1.545669
  H      -4.243478     -8.101182      2.292505
  H      -2.387552     -4.183902      0.405597
  H      -4.015095     -4.706569      0.751238
  H      -1.429049     -5.737141      2.038385
  H      -2.484139     -6.668242      0.938323
  C      -0.497027     -1.112577     -3.387370
  C      -1.204198     -0.899537     -2.051804
  C      -2.060131     -2.116351     -1.671014
  N      -2.796938     -2.057147     -0.410582
  C      -3.842754     -1.044388     -0.373783
  C      -4.696125     -1.252616      0.868119
  C      -3.839938     -1.214316      2.131642
  C      -2.650494     -2.198303      2.105591
  C      -1.635541     -1.886822      3.248967
  C      -1.203020     -0.402691      3.414010
  C       0.294613     -0.444265      3.747471
  C       0.800343     -1.633884      2.927591
  C      -0.302613     -2.682111      3.123206
  C      -1.928934     -1.984369      0.753408
  C     -10.371548     -0.055193      5.843235
  C     -10.183410     -1.569539      5.775774
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  C      -8.015419     -5.946855      4.740821
  C      -7.149638     -5.008970      3.852411
  C      -7.650472     -5.056546      2.378353
  C      -9.153806     -4.711609      2.179132
  C      -9.208790     -3.891728      0.883029
  C      -7.914647     -3.075675      0.936677
  C      -6.883587     -4.090853      1.445249
  C      -7.267655     -3.600730      4.468041
  C      -1.437827     -9.956566      9.755607
  C      -2.028780     -8.598981      9.385859
  C      -2.389566     -8.521106      7.895126
  N      -3.031334     -7.293717      7.433987
  C      -4.413093     -7.116760      7.916715
  C      -4.662115     -5.683343      8.366577
  C      -4.233456     -4.715399      7.266231
  C      -2.758518     -4.913116      6.785571
  C      -1.903901     -3.650335      7.075173
  C      -2.125072     -2.963616      8.453991
  C      -0.755948     -2.358329      8.856014
  C       0.137058     -2.516293      7.614454
  C      -0.377568     -3.812571      6.990379
  C      -2.198655     -6.112446      7.575198
  H       0.117872     -0.245627     -3.662984
  H      -1.221882     -1.278284     -4.197921
  H       0.164133     -1.991222     -3.351217
  H      -1.840301     -0.002226     -2.107185
  H      -0.458268     -0.705027     -1.264889
  H      -2.794852     -2.301900     -2.472596
  H      -1.410328     -3.009217     -1.629756
  H      -3.425317     -0.011696     -0.364551
  H      -4.447723     -1.142413     -1.287635
  H      -5.470486     -0.472544      0.926072
  H      -5.220145     -2.212073      0.777326
  H      -3.428204     -0.197591      2.233158
  H      -4.447571     -1.396900      3.022612
  H      -2.135600     -2.202515      4.174006
  H      -1.344841      0.155300      2.477148
  H      -1.797934      0.115298      4.178425
  H       0.807692      0.499131      3.517244
  H       0.443005     -0.646248      4.820441
  H       0.872899     -1.347323      1.866423
  H       1.790955     -1.991077      3.239879
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  H      -1.110610     -2.706650      0.623151
  H      -1.437410     -0.992980      0.824957
  H      -9.594460      0.407653      6.470079
  H     -10.304553      0.397340      4.843281
  H     -11.346763      0.213969      6.268305
  H     -10.343900     -2.004751      6.773524
  H     -10.933430     -2.021426      5.108165
  H      -8.034006     -1.516092      5.980843
  H      -8.627311     -1.423519      4.298127
  H      -9.776263     -4.228555      6.542572
  H      -8.251798     -3.545305      7.154444
  H      -7.000409     -5.441542      6.567753
  H      -8.560421     -6.215210      6.825973
  H      -7.676383     -6.986475      4.668119
  H      -9.040610     -5.933922      4.346668
  H      -7.488520     -6.088001      2.032024
  H      -9.782634     -5.610968      2.139134
  H      -9.506370     -4.103734      3.025237
  H      -9.192301     -4.556837      0.004492
  H     -10.114081     -3.273735      0.808607
  H      -8.028558     -2.253920      1.663207
  H      -7.622986     -2.620473     -0.019461
  H      -6.036608     -3.616978      1.961411
  H      -6.453802     -4.644100      0.596796
  H      -6.486619     -3.512776      5.244631
  H      -7.063786     -2.830319      3.710375
  H      -2.152890    -10.767911      9.555108
  H      -1.169037    -10.005004     10.819141
  H      -0.528136    -10.167488      9.173941
  H      -2.927658     -8.407266      9.994127
  H      -1.311194     -7.800994      9.633923
  H      -1.472080     -8.667685      7.297662
  H      -3.058017     -9.360902      7.641002
  H      -4.626606     -7.813842      8.744236
  H      -5.120776     -7.363274      7.101465
  H      -4.135628     -5.478694      9.311236
  H      -5.733662     -5.546866      8.575304
  H      -4.903033     -4.888199      6.412404
  H      -4.397139     -3.677653      7.580611
  H      -2.179623     -2.925155      6.291954
  H      -2.469792     -3.682741      9.209257
  H      -2.904608     -2.192157      8.387079
  H      -0.836937     -1.316835      9.193106
  H      -0.325544     -2.930447      9.690602
  H       1.208263     -2.539463      7.854244
  H      -0.025846     -1.678189      6.916899
  H      -0.044175     -4.660686      7.608702
  H      -0.017257     -3.990378      5.970337
  H      -2.069301     -5.767076      8.622156
  H      -1.184739     -6.377812      7.251896
  N      -4.392728     -2.896604      4.831597
  N      -4.632519     -1.788285      5.476928
  H      -3.900235     -1.370049      6.044038
  H      -5.597543     -1.486619      5.592273
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.530986092659
  N      -3.117439     -3.615854      2.359790
  C      -3.052594     -4.548028      1.221454
  C      -2.474898     -5.858247      1.705331
  N      -3.249722     -6.303500      2.885917
  C      -4.464796     -7.049405      2.495424
  C      -5.495194     -6.878589      3.588877
  N      -5.691668     -5.445967      3.862225
  Mo     -3.983384     -4.397052      3.993451
  N      -2.753720     -5.218249      5.320708
  C      -1.728235     -6.101953      4.758440
  C      -2.416380     -7.081424      3.833825
  H      -1.202523     -6.666604      5.534165
  H      -0.962550     -5.519982      4.214378
  H      -3.075330     -7.717220      4.438518
  H      -1.708621     -7.720024      3.279859
  H      -6.426963     -7.353374      3.253600
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  H      -4.854929     -6.608249      1.567410
  H      -4.222476     -8.109268      2.305240
  H      -2.439255     -4.154938      0.406681
  H      -4.055558     -4.698098      0.784089
  H      -1.434467     -5.700517      2.021072
  H      -2.487682     -6.637373      0.924622
  C      -0.634730     -0.966740     -3.370821
  C      -1.314710     -0.786841     -2.015908
  C      -2.151241     -2.019713     -1.642011
  N      -2.861335     -1.995118     -0.363940
  C      -3.916532     -0.994622     -0.281267
  C      -4.739979     -1.240602      0.973714
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  C      -2.660628     -2.190986      2.146980
  C      -1.630075     -1.889903      3.284044
  C      -1.139226     -0.420180      3.404523
  C       0.354138     -0.510567      3.749519
  C       0.817643     -1.749518      2.978063
  C      -0.329550     -2.744329      3.199716
  C      -1.969095     -1.942198      0.784153
  C     -10.378789     -0.003523      5.603905
  C     -10.188610     -1.518711      5.602158
  C      -8.787822     -1.898023      5.131641
  N      -8.564000     -3.331665      4.999305
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  C      -9.141573     -4.746698      2.178900
  C      -9.184750     -3.985558      0.846966
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  C      -6.861587     -4.223060      1.399880
  C      -7.251013     -3.597777      4.424046
  C      -1.474073     -9.979335      9.775524
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  N      -3.048839     -7.289573      7.470011
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  C      -4.645730     -5.643526      8.396732
  C      -4.207470     -4.699409      7.279710
  C      -2.734948     -4.921106      6.798541
  C      -1.866667     -3.665617      7.081410
  C      -2.012706     -3.032070      8.494834
  C      -0.625277     -2.434191      8.842422
  C       0.197548     -2.539429      7.547769
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  H      -0.035204     -0.087297     -3.642702
  H      -1.375955     -1.124905     -4.168692
  H       0.036621     -1.839007     -3.365741
  H      -1.960102      0.105561     -2.039889
  H      -0.553020     -0.601584     -1.241323
  H      -2.902080     -2.194876     -2.431352
  H      -1.491921     -2.906971     -1.634795
  H      -3.509916      0.042468     -0.257691
  H      -4.541715     -1.077960     -1.183389
  H      -5.521945     -0.470822      1.064793
  H      -5.251608     -2.207581      0.874315
  H      -3.449359     -0.200422      2.330813
  H      -4.442766     -1.424540      3.120079
  H      -2.147111     -2.151939      4.216054
  H      -1.254175      0.112220      2.448626
  H      -1.717126      0.145700      4.148539
  H       0.906778      0.402560      3.488678
  H       0.487918     -0.677884      4.830368
  H       0.911696     -1.505218      1.907499
  H       1.790051     -2.135614      3.313853
  H      -0.175698     -3.267890      4.153233
  H      -0.381673     -3.521374      2.426842
  H      -1.151220     -2.658105      0.618946
  H      -1.480980     -0.949373      0.867425
  H      -9.621109      0.486049      6.235182
  H     -10.284080      0.410530      4.588896
  H     -11.367467      0.278441      5.989221
  H     -10.368678     -1.913062      6.613791
  H     -10.926389     -1.998240      4.939293
  H      -8.043820     -1.446714      5.838333
  H      -8.607700     -1.439532      4.144728
  H      -9.765064     -4.141375      6.517967
  H      -8.237322     -3.438530      7.103077
  H      -6.994203     -5.364752      6.594557
  H      -8.559223     -6.121555      6.871438
  H      -7.662460     -6.974333      4.752281
  H      -9.027951     -5.936278      4.385168
  H      -7.518099     -6.174768      2.085928
  H      -9.794942     -5.629638      2.183090
  H      -9.472311     -4.089890      2.996821
  H      -9.190419     -4.690838     -0.000335
  H     -10.074740     -3.348028      0.749288
  H      -7.957379     -2.347193      1.548336
  H      -7.578374     -2.796842     -0.122460
  H      -5.991965     -3.753434      1.882133
  H      -6.462336     -4.827417      0.571113
  H      -6.472604     -3.479512      5.200351
  H      -7.043851     -2.854298      3.640815
  H      -2.203454    -10.780064      9.581024
  H      -1.195543    -10.032784     10.836807
  H      -0.572977    -10.202532      9.184162
  H      -2.937264     -8.407028     10.032363
  H      -1.314902     -7.825497      9.652692
  H      -1.516216     -8.692750      7.319253
  H      -3.111782     -9.356761      7.681172
  H      -4.638230     -7.769297      8.806105
  H      -5.144223     -7.334542      7.161175
  H      -4.109540     -5.433815      9.335243
  H      -5.713622     -5.485868      8.610355
  H      -4.877793     -4.878941      6.428516
  H      -4.361346     -3.654840      7.578134
  H      -2.192183     -2.913487      6.343301
  H      -2.310460     -3.782778      9.240243
  H      -2.798462     -2.263426      8.501539
  H      -0.691411     -1.406104      9.222642
  H      -0.146340     -3.034928      9.629705
  H       1.280969     -2.565658      7.726829
  H      -0.006971     -1.676012      6.893519
  H       0.028473     -4.684230      7.464561
  H      -0.044782     -3.945621      5.854773
  H      -2.074341     -5.768411      8.652039
  H      -1.184175     -6.405064      7.297480
  N      -4.407003     -2.905080      4.857924
  N      -4.656548     -1.801180      5.504344
  H      -3.920616     -1.391810      6.077274
  H      -5.632230     -1.574930      5.707532
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.531963484695
  N      -3.140107     -3.601582      2.360980
  C      -3.087890     -4.529148      1.217413
  C      -2.490989     -5.835945      1.688110
  N      -3.245349     -6.294217      2.877619
  C      -4.464229     -7.045667      2.505090
  C      -5.478970     -6.876679      3.614147
  N      -5.681043     -5.441816      3.879183
  Mo     -3.979484     -4.388176      4.003996
  N      -2.737392     -5.217405      5.313776
  C      -1.705161     -6.085583      4.735099
  C      -2.391208     -7.067245      3.811378
  H      -1.164509     -6.650683      5.499521
  H      -0.952577     -5.492018      4.185318
  H      -3.033953     -7.717171      4.418589
  H      -1.680073     -7.693451      3.246878
  H      -6.412636     -7.362814      3.301251
  H      -5.146215     -7.390595      4.534277
  H      -4.871048     -6.607185      1.582742
  H      -4.221198     -8.105006      2.311937
  H      -2.491685     -4.128051      0.392781
  H      -4.096655     -4.687908      0.797257
  H      -1.447852     -5.668394      1.990735
  H      -2.505042     -6.611044      0.902851
  C      -0.659020     -1.020601     -3.388248
  C      -1.325858     -0.820841     -2.029084
  C      -2.180468     -2.037298     -1.641914
  N      -2.880326     -1.994548     -0.357737
  C      -3.919113     -0.976511     -0.270550
  C      -4.738214     -1.206458      0.990826
  C      -3.845369     -1.192858      2.229499
  C      -2.663523     -2.181777      2.151598
  C      -1.620023     -1.894595      3.280621
  C      -1.181437     -0.414780      3.463937
  C       0.318231     -0.468078      3.789285
  C       0.816546     -1.644677      2.944906
  C      -0.290350     -2.693067      3.124017
  C      -1.977712     -1.951150      0.783715
  C     -10.349712      0.026695      5.562648
  C     -10.181202     -1.490582      5.569327
  C      -8.784362     -1.885702      5.104242
  N      -8.560380     -3.320962      4.994899
  C      -8.688886     -4.010762      6.288163
  C      -8.018597     -5.392784      6.233376
  C      -7.992186     -5.925211      4.804964
  C      -7.128049     -5.027697      3.872668
  C      -7.638538     -5.145656      2.399272
  C      -9.136605     -4.782145      2.181713
  C      -9.182712     -4.042525      0.837646
  C      -7.876479     -3.245750      0.840420
  C      -6.859974     -4.252047      1.398653
  C      -7.247785     -3.591539      4.421550
  C      -1.501826    -10.018318      9.743698
  C      -2.062711     -8.641534      9.394689
  C      -2.451357     -8.545079      7.911603
  N      -3.062337     -7.294468      7.466885
  C      -4.432876     -7.079696      7.970654
  C      -4.643700     -5.628632      8.389857
  C      -4.192471     -4.695003      7.268468
  C      -2.717329     -4.929460      6.796085
  C      -1.841738     -3.680817      7.087631
  C      -2.032388     -3.016893      8.482173
  C      -0.652237     -2.423518      8.867599
  C       0.218967     -2.570906      7.608638
  C      -0.316482     -3.854796      6.974074
  C      -2.198020     -6.135740      7.608488
  H      -0.047733     -0.152044     -3.670902
  H      -1.409092     -1.172652     -4.179858
  H      -0.000939     -1.903677     -3.382271
  H      -1.956324      0.082643     -2.053933
  H      -0.554944     -0.644016     -1.260969
  H      -2.940923     -2.203257     -2.424546
  H      -1.536057     -2.935904     -1.635901
  H      -3.495528      0.054204     -0.252113
  H      -4.552167     -1.051158     -1.168444
  H      -5.509004     -0.425280      1.083674
  H      -5.262650     -2.168192      0.898768
  H      -3.424083     -0.179941      2.338473
  H      -4.429444     -1.389060      3.135581
  H      -2.104693     -2.221111      4.209600
  H      -1.327318      0.157360      2.535120
  H      -1.770127      0.094714      4.240174
  H       0.834552      0.478196      3.574250
  H       0.470376     -0.690378      4.858551
  H       0.886944     -1.338300      1.887920
  H       1.807543     -2.011948      3.247388
  H      -0.101327     -3.268085      4.040690
  H      -0.328262     -3.423552      2.305156
  H      -1.175053     -2.684969      0.615960
  H      -1.469965     -0.967372      0.858805
  H      -9.589504      0.507192      6.199342
  H     -10.240209      0.436207      4.546607
  H     -11.338187      0.324045      5.938600
  H     -10.368252     -1.877846      6.582937
  H     -10.923457     -1.964455      4.906412
  H      -8.037702     -1.424868      5.803096
  H      -8.600882     -1.443133      4.110432
  H      -9.757587     -4.109570      6.527390
  H      -8.226421     -3.400401      7.098210
  H      -6.987809     -5.332765      6.613945
  H      -8.552226     -6.088893      6.895960
  H      -7.646028     -6.965633      4.791235
  H      -9.016776     -5.938416      4.407032
  H      -7.502373     -6.200464      2.112845
  H      -9.783599     -5.670129      2.197693
  H      -9.474522     -4.114259      2.987349
  H      -9.176923     -4.761406      0.001113
  H     -10.079232     -3.415683      0.726323
  H      -7.973743     -2.383745      1.522977
  H      -7.588335     -2.849600     -0.143546
  H      -5.992694     -3.769808      1.872881
  H      -6.457729     -4.865171      0.577348
  H      -6.471354     -3.461488      5.197784
  H      -7.040757     -2.855544      3.630981
  H      -2.242470    -10.809547      9.549489
  H      -1.215868    -10.082116     10.802974
  H      -0.607414    -10.248376      9.143756
  H      -2.943347     -8.429065     10.023480
  H      -1.316779     -7.865176      9.631549
  H      -1.550056     -8.718574      7.295523
  H      -3.152206     -9.362634      7.668562
  H      -4.646531     -7.751326      8.819978
  H      -5.160994     -7.331544      7.174381
  H      -4.109689     -5.416274      9.329249
  H      -5.711356     -5.459984      8.598204
  H      -4.858721     -4.876820      6.414651
  H      -4.342449     -3.646939      7.558317
  H      -2.127763     -2.938618      6.322743
  H      -2.363671     -3.750000      9.231607
  H      -2.811169     -2.241577      8.445032
  H      -0.721699     -1.384699      9.218216
  H      -0.210297     -3.008048      9.688597
  H       1.294609     -2.606435      7.830806
  H       0.052103     -1.721542      6.924844
  H       0.022542     -4.715474      7.573192
  H       0.025476     -4.017199      5.943284
  H      -2.079684     -5.785686      8.655558
  H      -1.184943     -6.431508      7.309487
  N      -4.390177     -2.917648      4.872192
  N      -4.633320     -1.816415      5.530038
  H      -3.883678     -1.442122      6.110854
  H      -5.598470     -1.671392      5.841291
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.528822980381
  N      -3.133806     -3.595249      2.318644
  C      -3.067096     -4.543538      1.192809
  C      -2.484551     -5.845937      1.692062
  N      -3.262312     -6.282455      2.872869
  C      -4.486377     -7.020576      2.493446
  C      -5.511233     -6.824865      3.590451
  N      -5.702492     -5.385227      3.844690
  Mo     -3.990394     -4.348531      3.967826
  N      -2.770692     -5.181501      5.297964
  C      -1.741049     -6.066098      4.742610
  C      -2.428873     -7.053059      3.824957
  H      -1.213177     -6.625782      5.521509
  H      -0.977575     -5.488077      4.192412
  H      -3.085049     -7.688484      4.432944
  H      -1.718062     -7.694869      3.277834
  H      -6.448517     -7.302347      3.275764
  H      -5.193179     -7.334122      4.517903
  H      -4.877268     -6.588961      1.561456
  H      -4.255368     -8.085268      2.315762
  H      -2.458433     -4.158030      0.370299
  H      -4.069365     -4.705772      0.760791
  H      -1.446670     -5.678039      2.011222
  H      -2.487878     -6.631977      0.917516
  C      -0.402382     -1.240494     -3.399718
  C      -1.123221     -0.986304     -2.077720
  C      -2.002985     -2.181884     -1.682829
  N      -2.754062     -2.087306     -0.431376
  C      -3.788452     -1.060977     -0.424580
  C      -4.659900     -1.237714      0.810705
  C      -3.818213     -1.180419      2.082298
  C      -2.643911     -2.183202      2.086313
  C      -1.644651     -1.870389      3.244193
  C      -1.182382     -0.393685      3.386169
  C       0.297614     -0.465994      3.787191
  C       0.807989     -1.681709      3.008275
  C      -0.327911     -2.700619      3.173840
  C      -1.898559     -2.007109      0.743558
  C     -10.404216     -0.077268      5.935008
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  C      -8.837332     -1.935732      5.287091
  N      -8.605258     -3.358140      5.078448
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  C      -7.153958     -4.980153      3.852234
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  C      -9.176316     -4.716184      2.181647
  C      -9.260454     -3.891192      0.891158
  C      -7.999111     -3.028634      0.956012
  C      -6.931101     -4.017873      1.445073
  C      -7.293350     -3.578747      4.480022
  C      -1.353417     -9.985513      9.648453
  C      -1.961653     -8.622566      9.325488
  C      -2.382160     -8.522654      7.851448
  N      -3.038011     -7.286226      7.432915
  C      -4.407521     -7.122001      7.957865
  C      -4.673627     -5.676717      8.368966
  C      -4.259076     -4.730828      7.243405
  C      -2.772707     -4.905917      6.779974
  C      -1.944938     -3.628151      7.084950
  C      -2.166860     -2.977761      8.481609
  C      -0.812364     -2.333265      8.875712
  C       0.071071     -2.445634      7.621686
  C      -0.413930     -3.745855      6.979772
  C      -2.207094     -6.102931      7.574170
  H       0.226274     -0.386846     -3.688458
  H      -1.120181     -1.417363     -4.215324
  H       0.248022     -2.126421     -3.333693
  H      -1.744575     -0.080338     -2.161870
  H      -0.383457     -0.786939     -1.285284
  H      -2.732499     -2.370362     -2.489122
  H      -1.367222     -3.084020     -1.618062
  H      -3.358736     -0.032875     -0.427560
  H      -4.385395     -1.165784     -1.343786
  H      -5.429022     -0.450547      0.841369
  H      -5.183192     -2.200326      0.736743
  H      -3.392554     -0.167230      2.168110
  H      -4.439577     -1.335283      2.969074
  H      -2.174612     -2.149717      4.164203
  H      -1.268988      0.140452      2.428038
  H      -1.795688      0.161176      4.109931
  H       0.845056      0.460719      3.565393
  H       0.392116     -0.654209      4.869668
  H       0.931501     -1.415220      1.945606
  H       1.776256     -2.057184      3.367869
  H      -0.192413     -3.246390      4.116674
  H      -0.345930     -3.458695      2.379430
  H      -1.095808     -2.752594      0.637522
  H      -1.386651     -1.024800      0.804732
  H      -9.633501      0.354053      6.593031
  H     -10.319252      0.416276      4.955074
  H     -11.385881      0.179636      6.355262
  H     -10.389636     -2.059697      6.792722
  H     -10.980668     -2.011683      5.127271
  H      -8.077730     -1.513929      5.997160
  H      -8.681697     -1.426685      4.321379
  H      -9.777062     -4.245931      6.573868
  H      -8.244846     -3.558206      7.167486
  H      -7.002072     -5.451499      6.568049
  H      -8.559704     -6.235159      6.806541
  H      -7.653218     -6.972407      4.649127
  H      -9.034057     -5.933715      4.333945
  H      -7.472321     -6.043964      2.014434
  H      -9.779444     -5.633314      2.135454
  H      -9.544290     -4.121196      3.029588
  H      -9.214017     -4.550094      0.008037
  H     -10.189023     -3.307383      0.818247
  H      -8.142245     -2.225037      1.698366
  H      -7.735494     -2.549024      0.002897
  H      -6.091801     -3.525116      1.957411
  H      -6.497093     -4.547718      0.583289
  H      -6.514969     -3.481169      5.258362
  H      -7.101206     -2.797229      3.730817
  H      -2.073421    -10.796235      9.458956
  H      -1.046051    -10.051933     10.701257
  H      -0.464195    -10.181795      9.029677
  H      -2.835248     -8.442956      9.973673
  H      -1.234356     -7.827075      9.555673
  H      -1.488558     -8.662924      7.216446
  H      -3.063598     -9.357422      7.613235
  H      -4.581548     -7.794230      8.815904
  H      -5.134694     -7.413306      7.175613
  H      -4.148674     -5.438815      9.306806
  H      -5.747000     -5.548819      8.576512
  H      -4.912752     -4.948314      6.387354
  H      -4.455195     -3.688805      7.526009
  H      -2.254200     -2.892972      6.322324
  H      -2.473113     -3.725530      9.226474
  H      -2.974111     -2.232695      8.443884
  H      -0.923161     -1.298434      9.226702
  H      -0.353499     -2.901416      9.698536
  H       1.145602     -2.443659      7.850679
  H      -0.121426     -1.601033      6.938787
  H      -0.047727     -4.596115      7.577267
  H      -0.059877     -3.890869      5.951286
  H      -2.082783     -5.759878      8.622129
  H      -1.191201     -6.366804      7.255173
  N      -4.367063     -2.867928      4.820897
  N      -4.581667     -1.752547      5.471190
  H      -3.821399     -1.429420      6.069333
  H      -5.528731     -1.636104      5.840940
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.532563734617
  N      -3.147815     -3.598212      2.339971
  C      -3.080049     -4.543581      1.212101
  C      -2.478867     -5.841193      1.704907
  N      -3.245426     -6.291218      2.887302
  C      -4.461681     -7.042637      2.511274
  C      -5.486304     -6.856088      3.609687
  N      -5.692521     -5.418546      3.862042
  Mo     -3.995912     -4.361975      3.986889
  N      -2.771027     -5.188499      5.317269
  C      -1.730478     -6.058896      4.761201
  C      -2.402034     -7.052283      3.837319
  H      -1.198424     -6.613895      5.541705
  H      -0.971991     -5.469973      4.215825
  H      -3.048778     -7.701504      4.441149
  H      -1.679859     -7.680563      3.289500
  H      -6.418602     -7.343453      3.296633
  H      -5.161196     -7.360893      4.537199
  H      -4.858113     -6.616639      1.579140
  H      -4.220156     -8.105146      2.334935
  H      -2.484095     -4.150280      0.385210
  H      -4.084566     -4.716708      0.789371
  H      -1.441713     -5.661372      2.019623
  H      -2.475888     -6.624180      0.927261
  C      -0.528720     -1.048877     -3.369314
  C      -1.225395     -0.843766     -2.026050
  C      -2.099551     -2.052560     -1.660241
  N      -2.826578     -2.004186     -0.392489
  C      -3.861507     -0.980617     -0.329753
  C      -4.706807     -1.200447      0.916446
  C      -3.837458     -1.179157      2.170531
  C      -2.663446     -2.181389      2.121975
  C      -1.638593     -1.890621      3.262422
  C      -1.149258     -0.422727      3.398566
  C       0.333670     -0.522039      3.781490
  C       0.813226     -1.744096      2.992931
  C      -0.337894     -2.743711      3.169680
  C      -1.947798     -1.968046      0.767644
  C     -10.355051      0.014705      5.665197
  C     -10.184313     -1.502288      5.641283
  C      -8.796971     -1.885529      5.139354
  N      -8.566811     -3.317962      5.018270
  C      -8.663597     -4.008216      6.311891
  C      -7.997920     -5.391253      6.240186
  C      -7.991624     -5.916599      4.809232
  C      -7.141132     -5.013291      3.870980
  C      -7.659472     -5.133143      2.404181
  C      -9.171002     -4.822583      2.201137
  C      -9.250689     -4.076006      0.863246
  C      -7.978628     -3.225197      0.871763
  C      -6.920783     -4.195225      1.415674
  C      -7.263601     -3.578189      4.419453
  C      -1.405730    -10.038009      9.601872
  C      -1.984632     -8.656271      9.306273
  C      -2.445079     -8.533714      7.845939
  N      -3.077842     -7.276701      7.455205
  C      -4.425916     -7.079871      8.022156
  C      -4.651827     -5.624816      8.419666
  C      -4.237857     -4.703916      7.274303
  C      -2.760142     -4.907251      6.795817
  C      -1.900906     -3.648796      7.090786
  C      -2.113031     -2.974867      8.477657
  C      -0.744165     -2.360868      8.870394
  C       0.144107     -2.517199      7.624421
  C      -0.373916     -3.811519      6.996738
  C      -2.210528     -6.117317      7.578989
  H       0.095600     -0.185494     -3.637152
  H      -1.261196     -1.194667     -4.177737
  H       0.121453     -1.936933     -3.348063
  H      -1.846745      0.065102     -2.064955
  H      -0.471269     -0.674911     -1.240306
  H      -2.844243     -2.210118     -2.459088
  H      -1.463988     -2.956914     -1.641041
  H      -3.433341      0.047763     -0.306970
  H      -4.477146     -1.055685     -1.239330
  H      -5.477369     -0.417605      0.987986
  H      -5.228540     -2.162214      0.823030
  H      -3.409502     -0.168778      2.273990
  H      -4.439193     -1.357757      3.066973
  H      -2.157634     -2.161433      4.191061
  H      -1.237779      0.112214      2.441140
  H      -1.744021      0.142798      4.129273
  H       0.894637      0.395511      3.556115
  H       0.437522     -0.715356      4.862266
  H       0.928023     -1.476676      1.929667
  H       1.779115     -2.137365      3.339241
  H      -0.198577     -3.296372      4.107968
  H      -0.380126     -3.497358      2.372368
  H      -1.152132     -2.713732      0.620560
  H      -1.427830     -0.991594      0.849163
  H      -9.592315      0.482547      6.307328
  H     -10.251175      0.444346      4.657568
  H     -11.341708      0.302635      6.051859
  H     -10.347692     -1.907027      6.651893
  H     -10.940715     -1.966340      4.988068
  H      -8.035762     -1.423613      5.821989
  H      -8.639086     -1.436485      4.144768
  H      -9.725664     -4.103643      6.579165
  H      -8.178091     -3.398962      7.109496
  H      -6.962340     -5.334893      6.607421
  H      -8.523589     -6.090549      6.905400
  H      -7.644094     -6.955756      4.788287
  H      -9.021098     -5.928554      4.425948
  H      -7.483564     -6.177588      2.102749
  H      -9.785690     -5.732970      2.215044
  H      -9.525949     -4.171268      3.012822
  H      -9.214892     -4.787485      0.021620
  H     -10.172861     -3.487250      0.758247
  H      -8.109578     -2.376895      1.564721
  H      -7.712133     -2.807250     -0.109060
  H      -6.074268     -3.683488      1.896084
  H      -6.496095     -4.779880      0.585348
  H      -6.474490     -3.440968      5.182355
  H      -7.076130     -2.841572      3.625390
  H      -2.153382    -10.826711      9.428218
  H      -1.069558    -10.120932     10.644487
  H      -0.541233    -10.254013      8.955616
  H      -2.833236     -8.456982      9.981105
  H      -1.228664     -7.883393      9.519926
  H      -1.574998     -8.694335      7.183957
  H      -3.156566     -9.347015      7.622434
  H      -4.584626     -7.735965      8.895737
  H      -5.183580     -7.367844      7.267971
  H      -4.104252     -5.386484      9.344272
  H      -5.717908     -5.470668      8.645357
  H      -4.905591     -4.924504      6.429892
  H      -4.414473     -3.654951      7.543854
  H      -2.182776     -2.915797      6.316240
  H      -2.442244     -3.704670      9.230254
  H      -2.900328     -2.209582      8.426298
  H      -0.829204     -1.318023      9.203980
  H      -0.306195     -2.927577      9.705293
  H       1.216483     -2.543224      7.861111
  H      -0.018618     -1.677436      6.927935
  H      -0.036503     -4.664479      7.607104
  H      -0.018332     -3.979901      5.972411
  H      -2.052829     -5.778059      8.623609
  H      -1.210251     -6.409761      7.235476
  N      -4.405759     -2.879504      4.846690
  N      -4.647129     -1.767540      5.501712
  H      -3.871481     -1.445853      6.087708
  H      -5.557260     -1.755352      5.973123
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.532892378844
  N      -3.132810     -3.599643      2.353703
  C      -3.086341     -4.537615      1.219507
  C      -2.481604     -5.838107      1.699743
  N      -3.237885     -6.290430      2.888147
  C      -4.458441     -7.035652      2.516735
  C      -5.475791     -6.850840      3.620637
  N      -5.678597     -5.413331      3.877812
  Mo     -3.976718     -4.362513      4.001251
  N      -2.749760     -5.197867      5.325239
  C      -1.712688     -6.064552      4.753102
  C      -2.389548     -7.055591      3.830272
  H      -1.169906     -6.623077      5.521661
  H      -0.961579     -5.471281      4.201921
  H      -3.031840     -7.707195      4.436575
  H      -1.670020     -7.681941      3.276628
  H      -6.410075     -7.336580      3.310583
  H      -5.145436     -7.359222      4.544677
  H      -4.859599     -6.603872      1.588966
  H      -4.222728     -8.098388      2.334405
  H      -2.502027     -4.142757      0.384702
  H      -4.098404     -4.707325      0.812434
  H      -1.440873     -5.661257      2.004518
  H      -2.488542     -6.617215      0.918186
  C      -0.615031     -1.004511     -3.379501
  C      -1.289484     -0.811649     -2.022807
  C      -2.147969     -2.029138     -1.647937
  N      -2.852139     -1.993592     -0.366621
  C      -3.893392     -0.978110     -0.277594
  C      -4.712521     -1.211720      0.983792
  C      -3.818764     -1.187573      2.221301
  C      -2.643043     -2.184616      2.143536
  C      -1.599583     -1.899241      3.271128
  C      -1.146008     -0.423082      3.437328
  C       0.346557     -0.492675      3.788771
  C       0.842901     -1.681536      2.960424
  C      -0.278828     -2.715525      3.131082
  C      -1.952813     -1.959072      0.777800
  C     -10.464377     -0.022423      5.582888
  C     -10.257668     -1.535986      5.563733
  C      -8.850753     -1.896441      5.096871
  N      -8.594807     -3.327302      4.993830
  C      -8.705667     -4.006810      6.292300
  C      -8.017379     -5.380204      6.248130
  C      -7.979578     -5.918377      4.822324
  C      -7.130126     -5.013635      3.883368
  C      -7.643072     -5.145488      2.414263
  C      -9.145306     -4.800612      2.201372
  C      -9.203907     -4.087333      0.844336
  C      -7.909477     -3.269638      0.831183
  C      -6.876800     -4.250120      1.405321
  C      -7.276206     -3.576089      4.422542
  C      -1.510335    -10.063370      9.636637
  C      -2.052508     -8.666772      9.339601
  C      -2.507652     -8.533173      7.878358
  N      -3.108179     -7.260814      7.486064
  C      -4.448985     -7.029761      8.054983
  C      -4.639566     -5.563558      8.431051
  C      -4.200419     -4.666518      7.275787
  C      -2.726982     -4.910082      6.803760
  C      -1.838788     -3.669551      7.091707
  C      -1.999059     -3.018547      8.495878
  C      -0.610992     -2.427124      8.855475
  C       0.237494     -2.575843      7.580772
  C      -0.317849     -3.852091      6.947276
  C      -2.216781     -6.120926      7.612808
  H      -0.002200     -0.134584     -3.653569
  H      -1.360918     -1.151797     -4.175600
  H       0.042279     -1.887826     -3.374201
  H      -1.918586      0.092600     -2.046157
  H      -0.522539     -0.641075     -1.249634
  H      -2.906159     -2.187492     -2.434039
  H      -1.505119     -2.928776     -1.645740
  H      -3.472700      0.053491     -0.256782
  H      -4.526128     -1.052804     -1.175495
  H      -5.490411     -0.437843      1.073262
  H      -5.223901     -2.180558      0.896641
  H      -3.394078     -0.175502      2.321082
  H      -4.401175     -1.375789      3.130308
  H      -2.092244     -2.206951      4.202617
  H      -1.267222      0.133603      2.495899
  H      -1.740696      0.107369      4.194246
  H       0.878887      0.445022      3.576245
  H       0.477163     -0.709901      4.862056
  H       0.931757     -1.384126      1.902427
  H       1.824789     -2.058366      3.279703
  H      -0.106997     -3.289674      4.051747
  H      -0.316409     -3.447904      2.313971
  H      -1.156283     -2.699946      0.611179
  H      -1.437571     -0.980097      0.855891
  H      -9.729985      0.465652      6.242164
  H     -10.347888      0.409199      4.577152
  H     -11.467173      0.240881      5.945540
  H     -10.438420     -1.942992      6.570609
  H     -10.988657     -2.016274      4.893238
  H      -8.113147     -1.414799      5.791151
  H      -8.678419     -1.453100      4.101801
  H      -9.770891     -4.117944      6.540496
  H      -8.245477     -3.381870      7.093443
  H      -6.989608     -5.305053      6.632930
  H      -8.544764     -6.081069      6.910604
  H      -7.615941     -6.952370      4.816802
  H      -9.003002     -5.950612      4.424530
  H      -7.496081     -6.200372      2.134894
  H      -9.783728     -5.694021      2.238180
  H      -9.483440     -4.118092      2.995036
  H      -9.185561     -4.821985      0.022093
  H     -10.110517     -3.477674      0.722320
  H      -8.019149     -2.397603      1.498243
  H      -7.632857     -2.888962     -0.161951
  H      -6.019508     -3.746807      1.875471
  H      -6.463573     -4.866368      0.591976
  H      -6.503281     -3.425643      5.199545
  H      -7.081284     -2.841404      3.628948
  H      -2.278752    -10.832203      9.462996
  H      -1.176936    -10.154112     10.679707
  H      -0.651556    -10.302065      8.990402
  H      -2.896825     -8.444820     10.012894
  H      -1.276492     -7.913864      9.553540
  H      -1.640833     -8.715860      7.217476
  H      -3.239309     -9.328459      7.654047
  H      -4.617427     -7.667876      8.940506
  H      -5.215429     -7.313612      7.307839
  H      -4.087514     -5.326128      9.353494
  H      -5.701933     -5.380820      8.653079
  H      -4.869357     -4.879983      6.430804
  H      -4.351655     -3.610554      7.534510
  H      -2.133764     -2.919245      6.338948
  H      -2.311460     -3.759751      9.245175
  H      -2.779261     -2.243932      8.484522
  H      -0.672970     -1.387956      9.205809
  H      -0.155178     -3.011049      9.668862
  H       1.316072     -2.621470      7.784978
  H       0.066774     -1.722253      6.903326
  H       0.026098     -4.720572      7.531874
  H       0.003111     -4.006395      5.908458
  H      -2.075487     -5.771919      8.657311
  H      -1.215732     -6.438122      7.297042
  N      -4.373367     -2.873162      4.856218
  N      -4.598376     -1.748301      5.503089
  H      -3.817884     -1.385186      6.062999
  H      -5.533103     -1.658141      5.919950
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.533124531266
  N      -3.137310     -3.585075      2.343036
  C      -3.085368     -4.523578      1.209040
  C      -2.481083     -5.824477      1.689268
  N      -3.239788     -6.278366      2.876001
  C      -4.462193     -7.023335      2.506547
  C      -5.477828     -6.837700      3.612859
  N      -5.680853     -5.399429      3.867515
  Mo     -3.979791     -4.349607      3.990258
  N      -2.752879     -5.187444      5.313628
  C      -1.713421     -6.049645      4.738613
  C      -2.390176     -7.042414      3.817574
  H      -1.165203     -6.606367      5.504552
  H      -0.966601     -5.453800      4.184544
  H      -3.031018     -7.694669      4.424671
  H      -1.670118     -7.668137      3.263835
  H      -6.412534     -7.325334      3.306875
  H      -5.143896     -7.343459      4.537052
  H      -4.864939     -6.592414      1.579076
  H      -4.227730     -8.086462      2.324727
  H      -2.499679     -4.126188      0.375561
  H      -4.095691     -4.694467      0.798614
  H      -1.441112     -5.646887      1.996292
  H      -2.486115     -6.602772      0.906841
  C      -0.503154     -1.125070     -3.380113
  C      -1.212465     -0.899721     -2.046265
  C      -2.063028     -2.117240     -1.653546
  N      -2.798281     -2.052139     -0.390836
  C      -3.854404     -1.048515     -0.357687
  C      -4.700008     -1.252436      0.891695
  C      -3.836275     -1.180505      2.148115
  C      -2.651686     -2.170084      2.125090
  C      -1.640053     -1.856747      3.274591
  C      -1.197285     -0.375262      3.422591
  C       0.284234     -0.431155      3.820365
  C       0.809616     -1.633678      3.030475
  C      -0.312284     -2.669563      3.189334
  C      -1.928148     -1.970793      0.773328
  C     -10.436425     -0.022312      5.659532
  C     -10.230289     -1.535632      5.637752
  C      -8.824671     -1.893899      5.166631
  N      -8.572661     -3.323513      5.040849
  C      -8.671111     -4.024501      6.328401
  C      -7.994314     -5.402176      6.249474
  C      -7.976170     -5.915359      4.813478
  C      -7.131973     -4.998022      3.882573
  C      -7.660411     -5.104973      2.414544
  C      -9.171944     -4.785661      2.226209
  C      -9.263324     -4.054103      0.881202
  C      -7.989060     -3.206613      0.866019
  C      -6.926410     -4.170531      1.415515
  C      -7.264205     -3.568207      4.446213
  C      -1.470806    -10.088725      9.563945
  C      -2.023147     -8.691215      9.290132
  C      -2.492366     -8.540986      7.834861
  N      -3.102752     -7.266604      7.464577
  C      -4.440996     -7.050379      8.045055
  C      -4.645868     -5.584166      8.416913
  C      -4.214237     -4.683216      7.261303
  C      -2.736531     -4.910734      6.794237
  C      -1.864751     -3.661030      7.093280
  C      -2.046245     -3.015719      8.497271
  C      -0.669929     -2.404773      8.869938
  C       0.192734     -2.541431      7.603310
  C      -0.340087     -3.823721      6.962341
  C      -2.218199     -6.122208      7.598436
  H       0.104029     -0.255195     -3.666991
  H      -1.227860     -1.307948     -4.188454
  H       0.165968     -1.998264     -3.331405
  H      -1.853254     -0.005801     -2.113013
  H      -0.466481     -0.694072     -1.261103
  H      -2.800110     -2.310458     -2.451928
  H      -1.408242     -3.007111     -1.608264
  H      -3.447527     -0.011133     -0.360032
  H      -4.465062     -1.160052     -1.267100
  H      -5.488792     -0.485837      0.938918
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  H      -4.437976     -1.346780      3.047695
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  H      -1.816675      0.169134      4.149295
  H       0.819233      0.504622      3.605657
  H       0.383245     -0.627149      4.901103
  H       0.927732     -1.356769      1.969696
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  H      -0.164969     -3.223851      4.126398
  H      -0.322605     -3.418836      2.386656
  H      -1.117138     -2.704207      0.647637
  H      -1.430177     -0.981839      0.837444
  H      -9.704550      0.463525      6.323557
  H     -10.315434      0.411939      4.655296
  H     -11.440817      0.240138      6.018718
  H     -10.408348     -1.944389      6.644482
  H     -10.962855     -2.014926      4.968094
  H      -8.085359     -1.425780      5.867927
  H      -8.650305     -1.435464      4.178663
  H      -9.733661     -4.131196      6.589840
  H      -8.194324     -3.417580      7.133792
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  H      -8.518586     -6.111718      6.905187
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  H      -9.792154     -5.692062      2.256609
  H      -9.513124     -4.122600      3.034451
  H      -9.236957     -4.775988      0.047767
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  H      -8.111687     -2.346669      1.546375
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  H      -6.478514     -3.431399      5.213346
  H      -7.078752     -2.822135      3.660644
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  H      -1.126454    -10.190903     10.602477
  H      -0.617360    -10.314474      8.905906
  H      -2.862463     -8.482644      9.973898
  H      -1.249135     -7.936813      9.506505
  H      -1.630515     -8.710516      7.163945
  H      -3.222171     -9.337043      7.606586
  H      -4.594446     -7.686182      8.935351
  H      -5.209240     -7.348387      7.305706
  H      -4.096866     -5.339576      9.339249
  H      -5.710142     -5.411588      8.638223
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  H      -2.353756     -3.763333      9.242212
  H      -2.837788     -2.252832      8.480968
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  H      -0.213606     -2.981788      9.688043
  H       1.269833     -2.573848      7.818125
  H       0.017811     -1.689186      6.925242
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  H      -0.007144     -3.970699      5.926214
  H      -2.080851     -5.778296      8.644962
  H      -1.214764     -6.431681      7.282673
  N      -4.378882     -2.871520      4.851406
  N      -4.608489     -1.750316      5.505840
  H      -3.821027     -1.403917      6.061947
  H      -5.517302     -1.715185      5.982960
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.532963867763
  N      -3.145093     -3.579931      2.335446
  C      -3.087874     -4.530136      1.211126
  C      -2.481639     -5.825624      1.703812
  N      -3.239782     -6.269265      2.894867
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  N      -5.684860     -5.381806      3.876003
  Mo     -3.986553     -4.328038      3.990197
  N      -2.762612     -5.154869      5.322797
  C      -1.718836     -6.018509      4.759421
  C      -2.390281     -7.022428      3.845976
  H      -1.169838     -6.563792      5.535214
  H      -0.972198     -5.425966      4.201976
  H      -3.030580     -7.671069      4.457475
  H      -1.666661     -7.650856      3.300025
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  H      -5.145138     -7.318386      4.564026
  H      -4.862242     -6.599340      1.598393
  H      -4.225013     -8.084104      2.361993
  H      -2.503745     -4.137974      0.374670
  H      -4.096530     -4.707286      0.800486
  H      -1.441999     -5.643871      2.009120
  H      -2.486223     -6.611741      0.929276
  C      -0.491128     -1.106281     -3.389806
  C      -1.184402     -0.883645     -2.047102
  C      -2.070615     -2.080650     -1.671021
  N      -2.796066     -2.014963     -0.402957
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  C      -4.666421     -1.183628      0.903448
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  C       0.391819     -0.561011      3.773444
  C       0.853806     -1.800947      3.001785
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  C      -7.966400     -5.913872      4.834410
  C      -7.138369     -4.990931      3.895471
  C      -7.662450     -5.105050      2.427979
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  C      -9.262571     -4.078572      0.878255
  C      -8.000576     -3.211484      0.876484
  C      -6.931431     -4.157781      1.441198
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  N      -3.116879     -7.240845      7.459221
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  C      -4.646819     -5.560437      8.440522
  C      -4.231298     -4.667137      7.273643
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  C      -1.888063     -3.628598      7.101808
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  C      -0.360681     -3.801053      7.030697
  C      -2.220566     -6.102975      7.581523
  H       0.141238     -0.250763     -3.664907
  H      -1.226398     -1.251282     -4.196227
  H       0.150438     -2.000745     -3.361901
  H      -1.796905      0.031174     -2.092734
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  H      -2.817964     -2.236295     -2.468045
  H      -1.443984     -2.991310     -1.645401
  H      -3.385445      0.043203     -0.332925
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  H      -4.393157     -1.310813      3.055191
  H      -2.129177     -2.139594      4.184055
  H      -1.146576      0.084560      2.402011
  H      -1.675132      0.157732      4.083285
  H       0.975530      0.342076      3.546349
  H       0.478301     -0.746530      4.857501
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  H     -10.451335     -2.003211      6.673398
  H     -11.005922     -2.110456      5.000114
  H      -8.146688     -1.419734      5.891022
  H      -8.714713     -1.447533      4.202373
  H      -9.716121     -4.147740      6.634491
  H      -8.175846     -3.417348      7.153370
  H      -6.934354     -5.333032      6.632958
  H      -8.482058     -6.116777      6.931876
  H      -7.599519     -6.946700      4.801197
  H      -8.998525     -5.939755      4.458754
  H      -7.481512     -6.146262      2.118353
  H      -9.785970     -5.717669      2.256525
  H      -9.530913     -4.142595      3.030141
  H      -9.214660     -4.802326      0.047346
  H     -10.192045     -3.503067      0.762570
  H      -8.143884     -2.352168      1.553267
  H      -7.738325     -2.809426     -0.112406
  H      -6.103093     -3.624221      1.928685
  H      -6.483453     -4.739410      0.620863
  H      -6.486838     -3.403721      5.206515
  H      -7.121996     -2.815187      3.659199
  H      -2.211721    -10.872046      9.291399
  H      -1.056787    -10.230886     10.478740
  H      -0.606076    -10.327738      8.764031
  H      -2.803572     -8.502904      9.937590
  H      -1.203477     -7.957271      9.426968
  H      -1.665080     -8.688180      7.085676
  H      -3.245957     -9.312497      7.568341
  H      -4.562745     -7.655679      8.979845
  H      -5.225555     -7.341049      7.364781
  H      -4.090127     -5.305383      9.355038
  H      -5.709696     -5.391325      8.671247
  H      -4.897535     -4.905502      6.433060
  H      -4.404551     -3.612122      7.521738
  H      -2.155838     -2.898530      6.318793
  H      -2.448702     -3.670210      9.235695
  H      -2.905336     -2.182771      8.415947
  H      -0.841984     -1.273233      9.192199
  H      -0.325838     -2.872326      9.733946
  H       1.223648     -2.532031      7.905482
  H       0.009058     -1.670724      6.940530
  H      -0.036952     -4.650064      7.654449
  H       0.009219     -3.980216      6.013029
  H      -2.050379     -5.770452      8.626076
  H      -1.229260     -6.417334      7.231542
  N      -4.378726     -2.845379      4.836321
  N      -4.599288     -1.713575      5.476907
  H      -3.814675     -1.352072      6.021552
  H      -5.517337     -1.639625      5.923488
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.533422012654
  N      -3.130681     -3.594024      2.351377
  C      -3.078843     -4.541630      1.224732
  C      -2.473793     -5.839412      1.713172
  N      -3.232146     -6.285171      2.902798
  C      -4.454861     -7.031480      2.539374
  C      -5.470234     -6.834859      3.643802
  N      -5.675073     -5.394415      3.885460
  Mo     -3.976073     -4.343168      4.002797
  N      -2.754985     -5.176361      5.334722
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  C      -2.384250     -7.040745      3.852178
  H      -1.161724     -6.585772      5.540034
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  H      -2.479696     -6.622887      0.936025
  C      -0.546148     -1.048519     -3.379121
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  N      -2.818408     -2.014002     -0.385331
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  C       0.330291     -0.474232      3.794783
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  N      -3.149591     -7.236506      7.490507
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  H      -3.443516      0.033096     -0.302707
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  H      -5.200207     -2.192905      0.858203
  H      -3.388093     -0.165615      2.271146
  H      -4.405202     -1.351254      3.087748
  H      -2.107991     -2.184962      4.194191
  H      -1.261910      0.138182      2.470735
  H      -1.762653      0.132151      4.161822
  H       0.865917      0.462042      3.584564
  H       0.445104     -0.685540      4.871287
  H       0.938869     -1.377268      1.921548
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  H      -7.484570     -6.178259      2.143102
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  H      -9.197534     -4.853834      0.049239
  H     -10.154875     -3.525101      0.736594
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  H      -7.692315     -2.887516     -0.154534
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  H       0.016285     -4.709230      7.548639
  H      -0.002033     -3.999993      5.923108
  H      -2.059943     -5.777365      8.649192
  H      -1.243738     -6.454002      7.266671
  N      -4.370958     -2.858336      4.855733
  N      -4.594034     -1.729166      5.500868
  H      -3.813120     -1.410216      6.077079
  H      -5.500234     -1.697135      5.978024
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.533432577745
  N      -3.135543     -3.578698      2.352067
  C      -3.092957     -4.517739      1.218213
  C      -2.482927     -5.817893      1.692823
  N      -3.230990     -6.271160      2.886526
  C      -4.456065     -7.016061      2.527791
  C      -5.464356     -6.828037      3.640307
  N      -5.668601     -5.389349      3.895079
  Mo     -3.968014     -4.338482      4.004991
  N      -2.735204     -5.176376      5.323770
  C      -1.694613     -6.029325      4.736444
  C      -2.372990     -7.030001      3.824478
  H      -1.127424     -6.576987      5.495324
  H      -0.961766     -5.427292      4.170885
  H      -3.006674     -7.683116      4.438200
  H      -1.653434     -7.654004      3.268159
  H      -6.400516     -7.316650      3.340463
  H      -5.124483     -7.332440      4.562828
  H      -4.864521     -6.587157      1.601918
  H      -4.224143     -8.079998      2.347189
  H      -2.518502     -4.118432      0.378128
  H      -4.107178     -4.690767      0.818374
  H      -1.440372     -5.639599      1.990157
  H      -2.495477     -6.596296      0.910709
  C      -0.508639     -1.071042     -3.363807
  C      -1.221200     -0.860283     -2.029234
  C      -2.062349     -2.087184     -1.645454
  N      -2.799460     -2.035635     -0.383503
  C      -3.863826     -1.041106     -0.346051
  C      -4.707019     -1.256338      0.902992
  C      -3.842696     -1.177833      2.158843
  C      -2.653846     -2.162902      2.133502
  C      -1.643378     -1.846907      3.282810
  C      -1.189923     -0.367498      3.417054
  C       0.288834     -0.431089      3.823654
  C       0.808725     -1.645485      3.048286
  C      -0.321804     -2.671011      3.213237
  C      -1.930991     -1.957213      0.781917
  C     -10.563873     -0.056309      5.496583
  C     -10.287529     -1.557686      5.553258
  C      -8.862073     -1.882790      5.117110
  N      -8.572710     -3.308586      5.037614
  C      -8.657796     -3.972263      6.344309
  C      -7.971749     -5.347252      6.298321
  C      -7.953619     -5.894233      4.874615
  C      -7.121019     -4.993381      3.917352
  C      -7.659457     -5.133682      2.457068
  C      -9.171591     -4.819952      2.271643
  C      -9.271755     -4.138442      0.901346
  C      -8.000667     -3.286166      0.850377
  C      -6.930978     -4.222486      1.432946
  C      -7.262506     -3.550613      4.447114
  C      -1.533388    -10.172844      9.433812
  C      -2.042497     -8.748614      9.220129
  C      -2.578140     -8.544563      7.794556
  N      -3.151475     -7.237901      7.484847
  C      -4.450597     -6.983910      8.132115
  C      -4.609548     -5.502277      8.464333
  C      -4.178556     -4.643947      7.276723
  C      -2.708203     -4.903337      6.803345
  C      -1.808063     -3.673894      7.099424
  C      -1.980370     -3.013949      8.497202
  C      -0.593280     -2.426259      8.868457
  C       0.275439     -2.603991      7.610812
  C      -0.287752     -3.877938      6.978952
  C      -2.219251     -6.130185      7.603397
  H       0.091417     -0.194184     -3.644194
  H      -1.231101     -1.254668     -4.173941
  H       0.167651     -1.938904     -3.319937
  H      -1.869270      0.028726     -2.090944
  H      -0.477777     -0.653888     -1.241899
  H      -2.796891     -2.281106     -2.445997
  H      -1.400389     -2.971927     -1.604762
  H      -3.466121     -0.000210     -0.344158
  H      -4.473377     -1.154750     -1.255921
  H      -5.504358     -0.498868      0.951628
  H      -5.192600     -2.239797      0.835098
  H      -3.434704     -0.157238      2.236650
  H      -4.441878     -1.348289      3.059562
  H      -2.165923     -2.123212      4.208262
  H      -1.272866      0.156977      2.453146
  H      -1.809383      0.190263      4.133343
  H       0.832487      0.498198      3.602760
  H       0.380518     -0.617439      4.906898
  H       0.933373     -1.380337      1.985282
  H       1.778157     -2.015061      3.411229
  H      -0.182900     -3.214168      4.158075
  H      -0.333775     -3.430047      2.419852
  H      -1.118141     -2.688053      0.652965
  H      -1.435540     -0.967327      0.850815
  H      -9.876826      0.498330      6.154060
  H     -10.437449      0.334378      4.475266
  H     -11.589379      0.172207      5.817393
  H     -10.463150     -1.924117      6.576667
  H     -10.988375     -2.101450      4.899006
  H      -8.147310     -1.372048      5.813061
  H      -8.687380     -1.450688      4.117437
  H      -9.717742     -4.079394      6.615856
  H      -8.180445     -3.339585      7.129699
  H      -6.938999     -5.270764      6.668951
  H      -8.490534     -6.044752      6.971044
  H      -7.585476     -6.926770      4.871302
  H      -8.982917     -5.931870      4.492242
  H      -7.497941     -6.184816      2.171305
  H      -9.792289     -5.723754      2.341921
  H      -9.504424     -4.127071      3.058155
  H      -9.244944     -4.890247      0.094814
  H     -10.196609     -3.556423      0.781055
  H      -8.124722     -2.401424      1.497604
  H      -7.751710     -2.923245     -0.156729
  H      -6.093485     -3.679491      1.894077
  H      -6.495695     -4.833064      0.627021
  H      -6.474841     -3.385223      5.206058
  H      -7.089347     -2.822813      3.641690
  H      -2.338798    -10.908026      9.283457
  H      -1.138138    -10.312764     10.449492
  H      -0.726680    -10.415847      8.724961
  H      -2.836807     -8.523414      9.950584
  H      -1.228909     -8.029984      9.411714
  H      -1.759238     -8.733193      7.076587
  H      -3.352160     -9.303690      7.586565
  H      -4.565303     -7.585534      9.052431
  H      -5.261209     -7.293349      7.445058
  H      -4.035019     -5.245839      9.367403
  H      -5.663956     -5.296204      8.703195
  H      -4.852274     -4.882726      6.442561
  H      -4.325160     -3.580396      7.505062
  H      -2.084248     -2.923613      6.338868
  H      -2.302665     -3.749892      9.247348
  H      -2.757686     -2.236933      8.473054
  H      -0.653369     -1.379784      9.196851
  H      -0.155362     -2.996941      9.700796
  H       1.349297     -2.664386      7.835380
  H       0.130874     -1.755903      6.920398
  H       0.034543     -4.747958      7.574061
  H       0.047992     -4.041607      5.946315
  H      -2.052652     -5.791055      8.647148
  H      -1.234065     -6.478971      7.272494
  N      -4.361583     -2.855135      4.863662
  N      -4.582012     -1.723772      5.508515
  H      -3.791107     -1.361349      6.049722
  H      -5.496017     -1.660401      5.972575
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.533669947267
  N      -3.135535     -3.581007      2.349945
  C      -3.092107     -4.524814      1.220157
  C      -2.482304     -5.823128      1.700534
  N      -3.229401     -6.271265      2.896766
  C      -4.452843     -7.021208      2.542892
  C      -5.462965     -6.825355      3.652491
  N      -5.670823     -5.384868      3.894116
  Mo     -3.972853     -4.331644      4.004110
  N      -2.744174     -5.164039      5.330455
  C      -1.697555     -6.012503      4.748080
  C      -2.369720     -7.021342      3.840163
  H      -1.125982     -6.551688      5.510313
  H      -0.968592     -5.408230      4.179896
  H      -3.001621     -7.674190      4.455986
  H      -1.646230     -7.644852      3.288429
  H      -6.397930     -7.318774      3.356844
  H      -5.122649     -7.320081      4.579906
  H      -4.860357     -6.601131      1.612652
  H      -4.219112     -8.086366      2.371987
  H      -2.517850     -4.127881      0.378834
  H      -4.105941     -4.699424      0.820289
  H      -1.439539     -5.643925      1.996357
  H      -2.495642     -6.605034      0.921973
  C      -0.514121     -1.078760     -3.376192
  C      -1.215745     -0.866513     -2.036128
  C      -2.072119     -2.083688     -1.655239
  N      -2.801216     -2.029687     -0.388801
  C      -3.852275     -1.021827     -0.339423
  C      -4.691238     -1.234234      0.912823
  C      -3.818977     -1.170865      2.163858
  C      -2.641529     -2.169810      2.128593
  C      -1.618755     -1.866596      3.269386
  C      -1.155309     -0.390726      3.408226
  C       0.325911     -0.466103      3.803254
  C       0.832284     -1.678071      3.015294
  C      -0.303348     -2.697991      3.180835
  C      -1.924827     -1.972490      0.772189
  C     -10.604001     -0.092685      5.521098
  C     -10.307905     -1.590331      5.576750
  C      -8.878423     -1.898778      5.140922
  N      -8.579256     -3.321851      5.050333
  C      -8.660496     -3.996341      6.351179
  C      -7.974079     -5.370646      6.291595
  C      -7.955065     -5.903226      4.862336
  C      -7.123867     -4.992087      3.913851
  C      -7.655196     -5.119113      2.449680
  C      -9.164393     -4.797672      2.254659
  C      -9.250663     -4.112396      0.885328
  C      -7.976848     -3.263188      0.848346
  C      -6.914878     -4.203233      1.438697
  C      -7.269055     -3.553905      4.455660
  C      -1.524892    -10.177292      9.395618
  C      -2.032611     -8.749810      9.201706
  C      -2.597516     -8.534395      7.789122
  N      -3.170168     -7.222881      7.499842
  C      -4.455995     -6.967420      8.172075
  C      -4.617943     -5.480995      8.481325
  C      -4.195773     -4.639386      7.278731
  C      -2.722975     -4.891771      6.809351
  C      -1.829015     -3.658544      7.108095
  C      -2.000117     -3.004742      8.508760
  C      -0.617034     -2.403653      8.873781
  C       0.249175     -2.576337      7.613662
  C      -0.307899     -3.853490      6.982942
  C      -2.230635     -6.119740      7.606226
  H       0.096491     -0.208692     -3.654693
  H      -1.243814     -1.247124     -4.183078
  H       0.150148     -1.956216     -3.341848
  H      -1.851293      0.032055     -2.088231
  H      -0.464905     -0.675945     -1.251927
  H      -2.813802     -2.262169     -2.452752
  H      -1.422617     -2.977934     -1.623737
  H      -3.441388      0.013873     -0.333069
  H      -4.467829     -1.122046     -1.246764
  H      -5.480192     -0.468703      0.969334
  H      -5.187730     -2.212078      0.843337
  H      -3.398783     -0.155303      2.243271
  H      -4.414813     -1.337903      3.067287
  H      -2.133006     -2.145954      4.198279
  H      -1.241776      0.139502      2.447824
  H      -1.766022      0.166885      4.131978
  H       0.873608      0.461341      3.584867
  H       0.424746     -0.660639      4.884376
  H       0.950830     -1.405745      1.953438
  H       1.802002     -2.056318      3.368238
  H      -0.160170     -3.250521      4.119377
  H      -0.327332     -3.449513      2.380569
  H      -1.127105     -2.718510      0.635152
  H      -1.409455     -0.992890      0.841643
  H      -9.926221      0.471316      6.180012
  H     -10.481394      0.300177      4.500248
  H     -11.633023      0.121445      5.840459
  H     -10.479698     -1.960010      6.599621
  H     -11.001327     -2.142245      4.921433
  H      -8.168550     -1.387718      5.841269
  H      -8.706502     -1.458018      4.144651
  H      -9.719624     -4.106266      6.624739
  H      -8.181435     -3.370232      7.140851
  H      -6.941646     -5.297687      6.663814
  H      -8.492966     -6.075291      6.956681
  H      -7.584323     -6.934947      4.848618
  H      -8.984233     -5.939168      4.479729
  H      -7.496525     -6.168292      2.155643
  H      -9.789976     -5.698511      2.318714
  H      -9.499142     -4.105149      3.040357
  H      -9.218395     -4.862020      0.076986
  H     -10.172803     -3.527625      0.758272
  H      -8.104396     -2.379698      1.496457
  H      -7.717399     -2.898444     -0.155459
  H      -6.083419     -3.662452      1.912923
  H      -6.469400     -4.809806      0.635423
  H      -6.480228     -3.391407      5.214003
  H      -7.100438     -2.819275      3.655421
  H      -2.336530    -10.908165      9.258883
  H      -1.107674    -10.325002     10.401288
  H      -0.735347    -10.419188      8.667412
  H      -2.809992     -8.525741      9.950353
  H      -1.212300     -8.035428      9.379926
  H      -1.795058     -8.722868      7.052850
  H      -3.379965     -9.288020      7.593033
  H      -4.546678     -7.552726      9.105832
  H      -5.278223     -7.295397      7.508332
  H      -4.039637     -5.208425      9.376979
  H      -5.671682     -5.274645      8.722790
  H      -4.867224     -4.899407      6.448900
  H      -4.352901     -3.573701      7.488776
  H      -2.112403     -2.906646      6.351599
  H      -2.309753     -3.746288      9.258500
  H      -2.785940     -2.236320      8.491656
  H      -0.685461     -1.356938      9.199624
  H      -0.171304     -2.968006      9.706198
  H       1.323977     -2.630046      7.835146
  H       0.097333     -1.729445      6.923495
  H       0.021029     -4.722091      7.576437
  H       0.026471     -4.014183      5.949565
  H      -2.049751     -5.780254      8.647259
  H      -1.251490     -6.474642      7.263823
  N      -4.369019     -2.846894      4.854149
  N      -4.590086     -1.711270      5.492230
  H      -3.796283     -1.355491      6.031892
  H      -5.490741     -1.667782      5.981674
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.533784070139
  N      -3.133450     -3.587733      2.350673
  C      -3.088744     -4.534581      1.223202
  C      -2.480130     -5.832516      1.706113
  N      -3.228458     -6.277173      2.902811
  C      -4.453014     -7.025030      2.549408
  C      -5.464284     -6.824911      3.657188
  N      -5.670252     -5.384108      3.900275
  Mo     -3.972634     -4.331870      4.005961
  N      -2.746177     -5.162900      5.334690
  C      -1.698371     -6.008795      4.751533
  C      -2.370809     -7.024284      3.850613
  H      -1.117179     -6.538446      5.514418
  H      -0.975732     -5.403482      4.176635
  H      -3.004147     -7.672668      4.469799
  H      -1.647795     -7.651560      3.302623
  H      -6.400573     -7.314874      3.359518
  H      -5.127793     -7.321222      4.584940
  H      -4.857503     -6.606064      1.617467
  H      -4.221791     -8.091183      2.381307
  H      -2.515669     -4.138052      0.381278
  H      -4.102220     -4.709585      0.823031
  H      -1.437272     -5.654303      2.001745
  H      -2.494523     -6.616103      0.929360
  C      -0.474977     -1.056121     -3.355032
  C      -1.187894     -0.852847     -2.019633
  C      -2.045643     -2.073347     -1.652921
  N      -2.784838     -2.027405     -0.392220
  C      -3.837789     -1.021481     -0.346053
  C      -4.685516     -1.240233      0.899123
  C      -3.821969     -1.177298      2.156191
  C      -2.643032     -2.175417      2.127598
  C      -1.627101     -1.870212      3.272634
  C      -1.185145     -0.389492      3.428395
  C       0.296027     -0.448240      3.825917
  C       0.821115     -1.643362      3.024687
  C      -0.300093     -2.681336      3.175396
  C      -1.917266     -1.977911      0.775782
  C     -10.647488     -0.115466      5.488602
  C     -10.320988     -1.605557      5.571840
  C      -8.887433     -1.897753      5.136460
  N      -8.575161     -3.318533      5.056367
  C      -8.646334     -3.983101      6.362018
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  C      -7.949034     -5.898323      4.879800
  C      -7.122678     -4.992072      3.922754
  C      -7.653364     -5.128218      2.460178
  C      -9.166311     -4.829797      2.260836
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  C      -7.999381     -3.287667      0.846156
  C      -6.923803     -4.201807      1.451669
  C      -7.267807     -3.549744      4.455226
  C      -1.565487    -10.220820      9.314057
  C      -2.038696     -8.776822      9.160498
  C      -2.672638     -8.529591      7.782737
  N      -3.216805     -7.197658      7.535973
  C      -4.459257     -6.909985      8.272177
  C      -4.598982     -5.410208      8.523344
  C      -4.190514     -4.622099      7.280790
  C      -2.720886     -4.888352      6.810522
  C      -1.814895     -3.662348      7.101347
  C      -1.961460     -3.008589      8.504484
  C      -0.572565     -2.405487      8.844118
  C       0.277459     -2.593579      7.574976
  C      -0.297225     -3.869119      6.957017
  C      -2.239741     -6.123815      7.603464
  H       0.136383     -0.183522     -3.623401
  H      -1.197701     -1.220936     -4.168756
  H       0.190409     -1.932595     -3.320391
  H      -1.824272      0.045067     -2.071657
  H      -0.443949     -0.665863     -1.228162
  H      -2.780523     -2.248193     -2.457433
  H      -1.395235     -2.966845     -1.621109
  H      -3.428846      0.014852     -0.331949
  H      -4.446032     -1.118913     -1.258530
  H      -5.477290     -0.477550      0.951901
  H      -5.179001     -2.219161      0.823933
  H      -3.403638     -0.161209      2.239549
  H      -4.423205     -1.346457      3.055161
  H      -2.137622     -2.168054      4.198019
  H      -1.276546      0.149549      2.473440
  H      -1.805440      0.151629      4.156323
  H       0.830785      0.489360      3.619579
  H       0.395612     -0.654074      4.905036
  H       0.938125     -1.356626      1.966527
  H       1.795278     -2.012017      3.375231
  H      -0.150145     -3.243140      4.107017
  H      -0.312520     -3.422652      2.365433
  H      -1.121729     -2.727057      0.642304
  H      -1.397813     -1.001055      0.851747
  H      -9.981733      0.476351      6.134989
  H     -10.534860      0.259333      4.460017
  H     -11.680246      0.082951      5.805881
  H     -10.482950     -1.959457      6.601860
  H     -11.005111     -2.182637      4.928606
  H      -8.181598     -1.372394      5.829529
  H      -8.724577     -1.464601      4.135393
  H      -9.703286     -4.089435      6.645287
  H      -8.160277     -3.352164      7.143686
  H      -6.928584     -5.286973      6.675986
  H      -8.480661     -6.060196      6.976005
  H      -7.577013     -6.929573      4.869755
  H      -8.979773     -5.937153      4.501861
  H      -7.478205     -6.174840      2.165550
  H      -9.779534     -5.738363      2.333613
  H      -9.511507     -4.134852      3.039441
  H      -9.208802     -4.915486      0.083481
  H     -10.189892     -3.591943      0.747785
  H      -8.145788     -2.400310      1.484679
  H      -7.740022     -2.927881     -0.159448
  H      -6.110814     -3.639178      1.932235
  H      -6.455126     -4.802263      0.657298
  H      -6.474041     -3.379220      5.206505
  H      -7.107200     -2.820868      3.647857
  H      -2.405818    -10.925006      9.217299
  H      -1.097340    -10.391178     10.293259
  H      -0.826049    -10.479278      8.540445
  H      -2.766222     -8.536329      9.952621
  H      -1.188447     -8.089116      9.298666
  H      -1.917944     -8.737029      7.002421
  H      -3.489266     -9.255170      7.623975
  H      -4.496728     -7.451293      9.236348
  H      -5.317959     -7.265087      7.672330
  H      -4.000398     -5.107998      9.395351
  H      -5.645327     -5.182029      8.776806
  H      -4.867347     -4.921279      6.468174
  H      -4.349733     -3.548854      7.445122
  H      -2.103541     -2.906988      6.350008
  H      -2.254782     -3.750402      9.259998
  H      -2.749327     -2.242385      8.502094
  H      -0.635302     -1.354835      9.157959
  H      -0.117093     -2.959986      9.677712
  H       1.354191     -2.654957      7.784331
  H       0.124842     -1.749877      6.880976
  H       0.031821     -4.738800      7.548903
  H       0.023488     -4.035267      5.920439
  H      -2.015364     -5.782676      8.635090
  H      -1.284043     -6.512571      7.232324
  N      -4.366637     -2.845193      4.851265
  N      -4.583613     -1.703287      5.481120
  H      -3.784459     -1.338672      6.004592
  H      -5.474599     -1.659726      5.985293
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6345.694144930528
  N      -3.129556     -3.584168      2.344180
  C      -3.088973     -4.533807      1.218848
  C      -2.472813     -5.827793      1.702539
  N      -3.212373     -6.270516      2.905584
  C      -4.434784     -7.026921      2.562952
  C      -5.443815     -6.824229      3.672279
  N      -5.657191     -5.382882      3.907072
  Mo     -3.966026     -4.321561      4.003121
  N      -2.733693     -5.142579      5.333092
  C      -1.677576     -5.973585      4.743238
  C      -2.344110     -7.004043      3.854421
  H      -1.074562     -6.485661      5.501431
  H      -0.972925     -5.359288      4.155661
  H      -2.969187     -7.653728      4.480774
  H      -1.617808     -7.628380      3.307385
  H      -6.378688     -7.320655      3.380424
  H      -5.102136     -7.312714      4.602288
  H      -4.843825     -6.616471      1.629173
  H      -4.199712     -8.093321      2.401782
  H      -2.523952     -4.136307      0.371803
  H      -4.104520     -4.713805      0.825982
  H      -1.428660     -5.645173      1.990791
  H      -2.489420     -6.614218      0.928734
  C      -0.456746     -1.038409     -3.357466
  C      -1.176681     -0.841260     -2.024911
  C      -2.028753     -2.067354     -1.663353
  N      -2.773697     -2.027010     -0.405733
  C      -3.831924     -1.026590     -0.363118
  C      -4.682029     -1.248709      0.879651
  C      -3.821922     -1.177303      2.138593
  C      -2.640186     -2.172167      2.116473
  C      -1.626847     -1.859106      3.262171
  C      -1.173751     -0.379837      3.397769
  C       0.304725     -0.444482      3.804626
  C       0.824634     -1.656227      3.025112
  C      -0.305971     -2.682526      3.185660
  C      -1.910917     -1.977308      0.765827
  C     -10.699875     -0.171966      5.488633
  C     -10.346163     -1.654671      5.588047
  C      -8.907254     -1.926301      5.156468
  N      -8.576653     -3.342915      5.077845
  C      -8.641065     -4.008645      6.382286
  C      -7.947495     -5.380190      6.323204
  C      -7.928267     -5.915382      4.894466
  C      -7.111989     -4.999570      3.937892
  C      -7.648917     -5.131856      2.477187
  C      -9.158513     -4.816557      2.281559
  C      -9.247571     -4.158977      0.899110
  C      -7.979507     -3.301053      0.848287
  C      -6.911126     -4.218457      1.462126
  C      -7.266871     -3.560690      4.478214
  C      -1.651290    -10.266789      9.212975
  C      -2.079178     -8.804694      9.105669
  C      -2.774535     -8.512275      7.766723
  N      -3.276069     -7.156265      7.565492
  C      -4.469223     -6.832667      8.362236
  C      -4.587343     -5.320126      8.545965
  C      -4.183098     -4.591927      7.265803
  C      -2.713275     -4.874177      6.809120
  C      -1.795874     -3.659143      7.107525
  C      -1.947239     -3.000215      8.507127
  C      -0.559538     -2.394398      8.848346
  C       0.303644     -2.610633      7.592270
  C      -0.279468     -3.885935      6.981406
  C      -2.258939     -6.119090      7.606006
  H       0.150184     -0.161534     -3.622163
  H      -1.174954     -1.206849     -4.174512
  H       0.214142     -1.910683     -3.321039
  H      -1.818260      0.052907     -2.078592
  H      -0.437311     -0.650691     -1.229931
  H      -2.759011     -2.245656     -2.471377
  H      -1.373110     -2.956972     -1.629527
  H      -3.428740      0.012036     -0.348124
  H      -4.436476     -1.127846     -1.277644
  H      -5.479242     -0.491430      0.928473
  H      -5.168417     -2.231499      0.805663
  H      -3.407279     -0.159424      2.218947
  H      -4.424242     -1.345798      3.037094
  H      -2.143912     -2.138492      4.189511
  H      -1.254931      0.144615      2.433716
  H      -1.794048      0.177764      4.113234
  H       0.848370      0.485452      3.586861
  H       0.396894     -0.634285      4.887448
  H       0.950352     -1.387073      1.963280
  H       1.793660     -2.027336      3.387245
  H      -0.165904     -3.229593      4.127510
  H      -0.320097     -3.437139      2.388201
  H      -1.116105     -2.727828      0.635369
  H      -1.390122     -1.001078      0.842776
  H     -10.043454      0.440897      6.125029
  H     -10.598059      0.191611      4.454885
  H     -11.735019      0.010837      5.807922
  H     -10.503435     -2.001632      6.621217
  H     -11.017797     -2.250079      4.948221
  H      -8.209196     -1.389881      5.848177
  H      -8.750225     -1.493539      4.154186
  H      -9.696690     -4.122188      6.667882
  H      -8.157991     -3.375560      7.164430
  H      -6.915057     -5.302188      6.695024
  H      -8.461945     -6.087468      6.988874
  H      -7.545367     -6.942755      4.882025
  H      -8.958756     -5.964276      4.516872
  H      -7.488943     -6.181368      2.183653
  H      -9.782865     -5.716415      2.367246
  H      -9.491464     -4.109615      3.054698
  H      -9.208481     -4.923796      0.105382
  H     -10.173273     -3.582944      0.759097
  H      -8.114920     -2.404886      1.476958
  H      -7.719013     -2.955224     -0.161934
  H      -6.095747     -3.656700      1.939621
  H      -6.444038     -4.828504      0.674271
  H      -6.475158     -3.389060      5.231030
  H      -7.110453     -2.826394      3.674910
  H      -2.520751    -10.938959      9.151537
  H      -1.138095    -10.469654     10.163013
  H      -0.963978    -10.538606      8.396856
  H      -2.754450     -8.551142      9.938745
  H      -1.198768     -8.149235      9.207835
  H      -2.071130     -8.739835      6.944982
  H      -3.628178     -9.201410      7.643814
  H      -4.449803     -7.323552      9.354612
  H      -5.360430     -7.216113      7.832464
  H      -3.973688     -4.986469      9.395344
  H      -5.627143     -5.066776      8.802433
  H      -4.857408     -4.932633      6.467067
  H      -4.345168     -3.512497      7.379287
  H      -2.068667     -2.901615      6.352053
  H      -2.239257     -3.739994      9.264839
  H      -2.737548     -2.236633      8.500624
  H      -0.622130     -1.337007      9.138927
  H      -0.114836     -2.931833      9.698736
  H       1.376857     -2.682981      7.815899
  H       0.170744     -1.774284      6.885309
  H       0.031235     -4.754625      7.584975
  H       0.051957     -4.065112      5.950347
  H      -2.006428     -5.778653      8.631288
  H      -1.324443     -6.545479      7.223373
  N      -4.366012     -2.833513      4.841359
  N      -4.585224     -1.685733      5.460633
  H      -3.777364     -1.321121      5.969526
  H      -5.449344     -1.672224      6.011041
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.533594123352
  N      -3.124810     -3.580537      2.337083
  C      -3.087961     -4.533183      1.214104
  C      -2.463320     -5.822707      1.698663
  N      -3.193527     -6.263648      2.908279
  C      -4.413261     -7.029452      2.576965
  C      -5.419846     -6.824545      3.688053
  N      -5.641610     -5.382860      3.914335
  Mo     -3.957785     -4.311311      3.999902
  N      -2.719065     -5.121254      5.330989
  C      -1.654436     -5.936637      4.734354
  C      -2.314158     -6.982668      3.858139
  H      -1.029454     -6.429945      5.487451
  H      -0.968692     -5.313443      4.133896
  H      -2.930428     -7.633793      4.491857
  H      -1.584202     -7.603659      3.312120
  H      -6.353008     -7.328103      3.402492
  H      -5.072387     -7.304699      4.620259
  H      -4.827326     -6.628091      1.641415
  H      -4.173622     -8.095914      2.422958
  H      -2.531516     -4.134563      0.361774
  H      -4.105483     -4.718904      0.828848
  H      -1.417991     -5.634974      1.979239
  H      -2.481780     -6.612150      0.928008
  C      -0.439701     -1.018824     -3.360610
  C      -1.166689     -0.828331     -2.030915
  C      -2.012137     -2.060574     -1.674437
  N      -2.762770     -2.026370     -0.419904
  C      -3.826929     -1.032221     -0.380836
  C      -4.679191     -1.258282      0.859557
  C      -3.822564     -1.177792      2.120315
  C      -2.637402     -2.168600      2.104648
  C      -1.626903     -1.847198      3.251056
  C      -1.163216     -0.369595      3.366767
  C       0.312387     -0.439397      3.783416
  C       0.827570     -1.667095      3.025858
  C      -0.312008     -2.681967      3.195660
  C      -1.904789     -1.975905      0.755171
  C     -10.750000     -0.233405      5.492219
  C     -10.368749     -1.707926      5.607598
  C      -8.924917     -1.958301      5.179096
  N      -8.575503     -3.370344      5.101543
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  C      -7.903938     -5.934930      4.910540
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  C      -7.959379     -3.317022      0.852049
  C      -6.897499     -4.237014      1.473769
  C      -7.263658     -3.573991      4.502757
  C      -1.761213    -10.311639      9.108670
  C      -2.135313     -8.832349      9.047372
  C      -2.885844     -8.488457      7.750904
  N      -3.336431     -7.108934      7.594637
  C      -4.475424     -6.748021      8.449061
  C      -4.572766     -5.226258      8.565383
  C      -4.173632     -4.560391      7.249904
  C      -2.703783     -4.858753      6.807073
  C      -1.775060     -3.654929      7.113271
  C      -1.930866     -2.990986      8.509398
  C      -0.544106     -2.382946      8.851984
  C       0.331626     -2.627312      7.609458
  C      -0.260423     -3.901834      7.005230
  C      -2.278516     -6.112841      7.608494
  H       0.162114     -0.137279     -3.621696
  H      -1.153263     -1.191389     -4.180934
  H       0.237282     -1.886377     -3.322373
  H      -1.814077      0.061597     -2.086276
  H      -0.432040     -0.633666     -1.232471
  H      -2.737633     -2.242832     -2.485932
  H      -1.350658     -2.945812     -1.638574
  H      -3.430244      0.008943     -0.365002
  H      -4.427716     -1.137717     -1.297377
  H      -5.482303     -0.506998      0.904428
  H      -5.157841     -2.245205      0.786833
  H      -3.412270     -0.157871      2.197567
  H      -4.425816     -1.345979      3.018386
  H      -2.150397     -2.108308      4.179946
  H      -1.234216      0.140057      2.393917
  H      -1.783724      0.203992      4.069381
  H       0.864595      0.482875      3.554631
  H       0.397031     -0.613158      4.869682
  H       0.962036     -1.415508      1.960735
  H       1.791435     -2.040056      3.399800
  H      -0.181719     -3.214034      4.147430
  H      -0.327523     -3.449612      2.410869
  H      -1.110225     -2.727275      0.627706
  H      -1.383294     -0.999959      0.833111
  H     -10.103261      0.400390      6.118105
  H     -10.659266      0.118622      4.453432
  H     -11.787142     -0.066455      5.814112
  H     -10.520963     -2.047935      6.643899
  H     -11.027567     -2.321589      4.971561
  H      -8.234673     -1.410775      5.869172
  H      -8.774328     -1.525808      4.175593
  H      -9.686250     -4.158612      6.693147
  H      -8.151957     -3.402158      7.187175
  H      -6.897297     -5.320091      6.715163
  H      -8.438542     -6.117941      7.003304
  H      -7.509681     -6.958105      4.895389
  H      -8.934235     -5.994362      4.533795
  H      -7.497470     -6.189753      2.203103
  H      -9.783663     -5.697244      2.403199
  H      -9.469268     -4.087499      3.071918
  H      -9.207419     -4.934876      0.129529
  H     -10.156071     -3.577414      0.772853
  H      -8.083840     -2.412316      1.470778
  H      -7.698465     -2.985103     -0.162743
  H      -6.079807     -3.675732      1.947824
  H      -6.432095     -4.856372      0.692327
  H      -6.473703     -3.401177      5.256767
  H      -7.112171     -2.834049      3.703664
  H      -2.659001    -10.948041      9.082701
  H      -1.207503    -10.551600     10.026821
  H      -1.128929    -10.595201      8.252848
  H      -2.755628     -8.567389      9.918582
  H      -1.225661     -8.212992      9.113361
  H      -2.236965     -8.734690      6.890392
  H      -3.775243     -9.136875      7.664789
  H      -4.397144     -7.189401      9.462643
  H      -5.395909     -7.153727      7.992144
  H      -3.943811     -4.862675      9.390533
  H      -5.605666     -4.947612      8.823492
  H      -4.845657     -4.942484      6.467633
  H      -4.338350     -3.477127      7.311771
  H      -2.031949     -2.895285      6.353955
  H      -2.221673     -3.728720      9.269267
  H      -2.723375     -2.229813      8.498998
  H      -0.605842     -1.319316      9.119268
  H      -0.110320     -2.903161      9.718541
  H       1.400978     -2.710837      7.847423
  H       0.218813     -1.798521      6.890047
  H       0.031598     -4.769438      7.619666
  H       0.081351     -4.093779      5.979855
  H      -1.997558     -5.774708      8.627062
  H      -1.367749     -6.578102      7.215057
  N      -4.364658     -2.822147      4.831002
  N      -4.586857     -1.668707      5.439609
  H      -3.769948     -1.304239      5.932872
  H      -5.420027     -1.684505      6.035706
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.533669777264
  N      -3.117436     -3.573395      2.344804
  C      -3.083102     -4.531350      1.226618
  C      -2.453572     -5.816038      1.716467
  N      -3.177385     -6.249926      2.932654
  C      -4.393344     -7.025910      2.610761
  C      -5.401618     -6.816531      3.719717
  N      -5.630498     -5.374009      3.933460
  Mo     -3.952202     -4.293925      4.011476
  N      -2.708380     -5.089315      5.347988
  C      -1.636106     -5.892854      4.749480
  C      -2.288545     -6.953804      3.885295
  H      -0.995506     -6.368585      5.500981
  H      -0.965004     -5.264326      4.138588
  H      -2.897388     -7.604998      4.526220
  H      -1.555122     -7.572605      3.341415
  H      -6.331838     -7.326916      3.436734
  H      -5.052848     -7.287124      4.656525
  H      -4.809484     -6.635678      1.671410
  H      -4.148168     -8.092521      2.466894
  H      -2.531018     -4.135005      0.369955
  H      -4.101782     -4.721565      0.846260
  H      -1.407210     -5.624767      1.990553
  H      -2.474369     -6.610864      0.951461
  C      -0.436359     -1.062309     -3.375772
  C      -1.168816     -0.862282     -2.050487
  C      -2.002202     -2.098657     -1.680041
  N      -2.757414     -2.055577     -0.428441
  C      -3.831498     -1.071514     -0.405818
  C      -4.685081     -1.288834      0.835238
  C      -3.833094     -1.181220      2.097131
  C      -2.639232     -2.161043      2.098344
  C      -1.634389     -1.814633      3.243285
  C      -1.177703     -0.333003      3.334719
  C       0.297080     -0.388401      3.756688
  C       0.820086     -1.627700      3.023802
  C      -0.315561     -2.644240      3.209547
  C      -1.903782     -1.982533      0.748556
  C     -10.744828     -0.221076      5.460683
  C     -10.364679     -1.693755      5.599587
  C      -8.919906     -1.949252      5.177147
  N      -8.569676     -3.361808      5.111268
  C      -8.629329     -4.020887      6.418125
  C      -7.923734     -5.387285      6.364334
  C      -7.892389     -5.927455      4.936971
  C      -7.089198     -5.004658      3.975559
  C      -7.637298     -5.139651      2.519135
  C      -9.141793     -4.799278      2.330510
  C      -9.230808     -4.167843      0.936330
  C      -7.948655     -3.333206      0.858229
  C      -6.889859     -4.252951      1.486233
  C      -7.255915     -3.567603      4.518130
  C      -1.788149    -10.372788      8.970217
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  C      -2.917795     -8.496999      7.690539
  N      -3.353178     -7.108120      7.582419
  C      -4.471827     -6.758756      8.464993
  C      -4.580704     -5.235557      8.576528
  C      -4.179927     -4.566931      7.262478
  C      -2.706317     -4.852745      6.828099
  C      -1.780518     -3.652914      7.159042
  C      -1.929884     -3.019743      8.569398
  C      -0.550444     -2.390297      8.903882
  C       0.322198     -2.619867      7.655962
  C      -0.265342     -3.891454      7.040619
  C      -2.286784     -6.121868      7.610304
  H       0.156668     -0.177800     -3.646872
  H      -1.145910     -1.253213     -4.195546
  H       0.249827     -1.921971     -3.324589
  H      -1.825423      0.019962     -2.119063
  H      -0.438339     -0.649356     -1.252817
  H      -2.723011     -2.299546     -2.491348
  H      -1.331471     -2.976186     -1.630104
  H      -3.445333     -0.026272     -0.403148
  H      -4.428201     -1.195630     -1.322680
  H      -5.496392     -0.545726      0.867226
  H      -5.152919     -2.281868      0.775514
  H      -3.432833     -0.156375      2.161155
  H      -4.436962     -1.343345      2.996187
  H      -2.160413     -2.061216      4.174507
  H      -1.248193      0.159596      2.353116
  H      -1.802895      0.249832      4.025525
  H       0.845779      0.531962      3.512227
  H       0.379704     -0.541350      4.846134
  H       0.956973     -1.395600      1.954571
  H       1.784409     -1.989198      3.407770
  H      -0.186601     -3.155801      4.172839
  H      -0.324870     -3.427692      2.440427
  H      -1.104295     -2.730955      0.634214
  H      -1.388850     -1.002372      0.814317
  H     -10.092511      0.422894      6.070285
  H     -10.660545      0.111817      4.415047
  H     -11.779391     -0.046527      5.786955
  H     -10.518913     -2.018409      6.640475
  H     -11.021563     -2.316566      4.970491
  H      -8.231005     -1.395996      5.863618
  H      -8.767119     -1.525384      4.170163
  H      -9.683953     -4.141251      6.704908
  H      -8.151851     -3.380730      7.198438
  H      -6.894723     -5.299374      6.742400
  H      -8.435392     -6.098141      7.028447
  H      -7.494064     -6.949008      4.929947
  H      -8.921467     -5.994194      4.557964
  H      -7.501221     -6.195135      2.234149
  H      -9.782457     -5.684920      2.441168
  H      -9.454447     -4.071571      3.092871
  H      -9.212171     -4.948822      0.157596
  H     -10.147216     -3.577982      0.792190
  H      -8.064133     -2.420575      1.467109
  H      -7.690037     -3.014425     -0.161333
  H      -6.068212     -3.690619      1.952463
  H      -6.428969     -4.882612      0.710402
  H      -6.467763     -3.392418      5.273526
  H      -7.102035     -2.831076      3.716315
  H      -2.690856    -11.001789      8.934937
  H      -1.224104    -10.647615      9.872200
  H      -1.169173    -10.631681      8.096912
  H      -2.758097     -8.650288      9.852531
  H      -1.237159     -8.279074      9.038187
  H      -2.285375     -8.726100      6.813109
  H      -3.817076     -9.130896      7.599314
  H      -4.362985     -7.193094      9.479706
  H      -5.396425     -7.179842      8.032471
  H      -3.957467     -4.866532      9.403155
  H      -5.616097     -4.962745      8.830786
  H      -4.842720     -4.955276      6.475634
  H      -4.352640     -3.485215      7.324926
  H      -2.043750     -2.876922      6.418411
  H      -2.191305     -3.778613      9.318737
  H      -2.739531     -2.276841      8.586718
  H      -0.627070     -1.327745      9.171735
  H      -0.103835     -2.903328      9.768142
  H       1.392790     -2.700026      7.889459
  H       0.202969     -1.785259      6.944489
  H       0.033253     -4.765638      7.644305
  H       0.073308     -4.069201      6.011303
  H      -2.005013     -5.802800      8.634945
  H      -1.379820     -6.586961      7.208744
  N      -4.372246     -2.797112      4.823644
  N      -4.604903     -1.634514      5.412611
  H      -3.777982     -1.215674      5.844871
  H      -5.411673     -1.652471      6.045407
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.533763380520
  N      -3.119080     -3.567092      2.335117
  C      -3.077223     -4.525918      1.218051
  C      -2.440278     -5.805571      1.711474
  N      -3.163011     -6.240992      2.928008
  C      -4.372770     -7.025791      2.605866
  C      -5.382522     -6.824921      3.714679
  N      -5.622457     -5.384629      3.929619
  Mo     -3.952596     -4.290052      4.001600
  N      -2.699284     -5.068540      5.339127
  C      -1.623408     -5.865508      4.738637
  C      -2.269929     -6.936676      3.883079
  H      -0.972389     -6.328523      5.489252
  H      -0.962227     -5.234479      4.120252
  H      -2.874929     -7.587529      4.528106
  H      -1.534191     -7.554320      3.341001
  H      -6.308336     -7.342258      3.429956
  H      -5.030493     -7.293658      4.651545
  H      -4.791390     -6.637718      1.666768
  H      -4.119957     -8.090491      2.461361
  H      -2.526644     -4.126883      0.361330
  H      -4.094176     -4.723566      0.836498
  H      -1.395537     -5.607043      1.986421
  H      -2.454832     -6.602405      0.948470
  C      -0.361533     -1.061750     -3.353300
  C      -1.114506     -0.862521     -2.039446
  C      -1.947170     -2.102294     -1.678792
  N      -2.723603     -2.059414     -0.440174
  C      -3.803913     -1.081846     -0.438941
  C      -4.677952     -1.302562      0.787095
  C      -3.849931     -1.183781      2.063916
  C      -2.648071     -2.152976      2.089232
  C      -1.666386     -1.791984      3.250913
  C      -1.217818     -0.307630      3.340398
  C       0.250703     -0.352589      3.785426
  C       0.790817     -1.596857      3.073641
  C      -0.343651     -2.615882      3.251546
  C      -1.890657     -1.977636      0.751088
  C     -10.780071     -0.295547      5.528153
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  C      -7.084523     -5.029305      3.979016
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  C      -9.145386     -4.827817      2.343659
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  C      -7.977471     -3.329727      0.883763
  C      -6.904319     -4.243220      1.496965
  C      -7.263354     -3.600559      4.539500
  C      -1.954016    -10.379188      8.933971
  C      -2.263569     -8.884011      8.946706
  C      -3.033635     -8.451922      7.688552
  N      -3.410067     -7.045216      7.592237
  C      -4.492397     -6.650251      8.498476
  C      -4.557568     -5.121163      8.583034
  C      -4.144419     -4.486338      7.256233
  C      -2.684423     -4.822813      6.816602
  C      -1.715780     -3.651906      7.129674
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  C      -0.433769     -2.391651      8.837321
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  C      -0.210442     -3.943434      7.004151
  C      -2.304112     -6.102929      7.602064
  H       0.230896     -0.174788     -3.617537
  H      -1.057956     -1.258052     -4.182976
  H       0.328172     -1.917763     -3.290056
  H      -1.774366      0.016265     -2.119693
  H      -0.396948     -0.644414     -1.231521
  H      -2.653315     -2.309487     -2.501316
  H      -1.272731     -2.975992     -1.614873
  H      -3.424393     -0.034238     -0.431307
  H      -4.383124     -1.211499     -1.366159
  H      -5.496048     -0.566413      0.802302
  H      -5.136102     -2.299694      0.722038
  H      -3.460418     -0.155106      2.132234
  H      -4.468558     -1.349942      2.952434
  H      -2.209710     -2.033525      4.173427
  H      -1.275969      0.179763      2.355441
  H      -1.856026      0.276120      4.018435
  H       0.798978      0.567687      3.539814
  H       0.317255     -0.494117      4.877598
  H       0.944764     -1.375163      2.004588
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  H      -0.229813     -3.113795      4.224150
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  H      -1.086865     -2.723949      0.654084
  H      -1.380708     -0.995379      0.820903
  H     -10.130847      0.345386      6.144116
  H     -10.700581      0.051285      4.486687
  H     -11.815101     -0.132675      5.858823
  H     -10.540293     -2.107265      6.683088
  H     -11.040535     -2.386081      5.009036
  H      -8.257534     -1.454477      5.914075
  H      -8.792426     -1.568360      4.219105
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  H      -8.157938     -3.457520      7.225225
  H      -6.883852     -5.358539      6.742212
  H      -8.417297     -6.174473      7.019283
  H      -7.471555     -6.989276      4.909631
  H      -8.907401     -6.042304      4.551502
  H      -7.487926     -6.202089      2.223675
  H      -9.774357     -5.722911      2.445263
  H      -9.464754     -4.114729      3.116862
  H      -9.226140     -4.950824      0.169583
  H     -10.172914     -3.598890      0.826526
  H      -8.101031     -2.425114      1.502997
  H      -7.727782     -2.996759     -0.133448
  H      -6.088205     -3.675541      1.966792
  H      -6.438060     -4.857721      0.712224
  H      -6.474636     -3.427738      5.295085
  H      -7.118447     -2.853315      3.745999
  H      -2.879394    -10.974627      8.905199
  H      -1.388617    -10.683014      9.825753
  H      -1.356207    -10.652190      8.050253
  H      -2.846986     -8.631602      9.846544
  H      -1.325884     -8.307777      9.012253
  H      -2.427144     -8.705247      6.799531
  H      -3.961373     -9.045243      7.611128
  H      -4.366340     -7.066794      9.519334
  H      -5.437915     -7.056694      8.099142
  H      -3.919404     -4.756124      9.399629
  H      -5.582770     -4.813102      8.838015
  H      -4.822054     -4.866494      6.478796
  H      -4.282366     -3.398873      7.304601
  H      -1.957517     -2.875081      6.382248
  H      -2.092882     -3.741342      9.296229
  H      -2.626632     -2.239476      8.553240
  H      -0.482620     -1.319463      9.071104
  H       0.006447     -2.886853      9.715052
  H       1.492368     -2.794535      7.822758
  H       0.332755     -1.858481      6.861893
  H       0.062068     -4.816960      7.619915
  H       0.114368     -4.149693      5.975609
  H      -2.001367     -5.791095      8.623006
  H      -1.420652     -6.604335      7.192280
  N      -4.388894     -2.791844      4.807321
  N      -4.635456     -1.627303      5.386434
  H      -3.806216     -1.165509      5.771989
  H      -5.420310     -1.653113      6.047100
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.533909722943
  N      -3.117557     -3.574092      2.323854
  C      -3.075796     -4.533253      1.206819
  C      -2.440534     -5.812903      1.702712
  N      -3.169465     -6.246878      2.916353
  C      -4.380517     -7.026526      2.587754
  C      -5.390523     -6.829703      3.696194
  N      -5.626022     -5.390186      3.919773
  Mo     -3.956069     -4.295755      3.988731
  N      -2.703430     -5.071744      5.328286
  C      -1.633594     -5.880138      4.729931
  C      -2.284879     -6.948332      3.875142
  H      -0.987430     -6.345738      5.482298
  H      -0.966692     -5.256477      4.111033
  H      -2.897341     -7.593384      4.518992
  H      -1.552855     -7.572716      3.335712
  H      -6.317327     -7.342195      3.405667
  H      -5.041658     -7.305458      4.630902
  H      -4.796770     -6.630622      1.650817
  H      -4.130485     -8.090960      2.436479
  H      -2.523735     -4.135165      0.350560
  H      -4.092718     -4.730331      0.824388
  H      -1.396766     -5.614576      1.981708
  H      -2.452052     -6.610210      0.940131
  C      -0.312944     -1.059698     -3.343880
  C      -1.073887     -0.865117     -2.033915
  C      -1.911544     -2.104805     -1.684859
  N      -2.700222     -2.064794     -0.453743
  C      -3.782506     -1.089198     -0.461855
  C      -4.669831     -1.315765      0.753351
  C      -3.856018     -1.196844      2.039324
  C      -2.649176     -2.158869      2.077315
  C      -1.682213     -1.784466      3.247703
  C      -1.250251     -0.294916      3.336508
  C       0.215148     -0.322083      3.793422
  C       0.774504     -1.564065      3.092588
  C      -0.350680     -2.593999      3.266670
  C      -1.878985     -1.984221      0.746193
  C     -10.757897     -0.292443      5.596392
  C     -10.376103     -1.768896      5.685936
  C      -8.934905     -2.009458      5.241601
  N      -8.573650     -3.418705      5.151729
  C      -8.615533     -4.098616      6.449718
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  C      -7.877390     -5.975169      4.933028
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  C      -7.643937     -5.157918      2.524426
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  C      -7.990677     -3.337458      0.884612
  C      -6.915887     -4.251977      1.493477
  C      -7.263611     -3.603757      4.540871
  C      -1.970782    -10.382397      8.926597
  C      -2.273409     -8.885826      8.943620
  C      -3.051712     -8.449735      7.692056
  N      -3.418922     -7.040724      7.594671
  C      -4.486002     -6.634655      8.512934
  C      -4.548568     -5.103521      8.584542
  C      -4.139667     -4.478953      7.251758
  C      -2.684814     -4.824044      6.806817
  C      -1.714928     -3.653719      7.120101
  C      -1.841199     -2.992464      8.518188
  C      -0.452308     -2.368271      8.823080
  C       0.421795     -2.677271      7.592561
  C      -0.207743     -3.944462      7.009402
  C      -2.306754     -6.105410      7.592801
  H       0.283302     -0.172843     -3.600030
  H      -1.004506     -1.250262     -4.179046
  H       0.374383     -1.917711     -3.280613
  H      -1.731200      0.015640     -2.113973
  H      -0.360930     -0.652662     -1.220328
  H      -2.610161     -2.308430     -2.514721
  H      -1.239084     -2.979834     -1.617364
  H      -3.405286     -0.040817     -0.447090
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  H       0.274337     -0.457191      4.886650
  H       0.935262     -1.346333      2.023721
  H       1.733915     -1.905037      3.506558
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  H      -0.327250     -3.392586      2.513442
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  H      -1.368144     -1.002712      0.820927
  H     -10.099369      0.331997      6.219610
  H     -10.682159      0.073044      4.560924
  H     -11.789654     -0.127400      5.936139
  H     -10.519991     -2.125147      6.717848
  H     -11.039689     -2.372261      5.045106
  H      -8.242612     -1.461653      5.929264
  H      -8.795807     -1.569288      4.239501
  H      -9.666412     -4.233992      6.743644
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  H      -8.397002     -6.182558      7.026676
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  H      -9.782479     -5.729344      2.453200
  H      -9.471836     -4.121263      3.124107
  H      -9.244144     -4.957446      0.176044
  H     -10.186514     -3.604413      0.836609
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  H      -6.468650     -3.429641      5.289834
  H      -7.126574     -2.856640      3.745916
  H      -2.898977    -10.973724      8.901418
  H      -1.402501    -10.690447      9.815197
  H      -1.378336    -10.657091      8.039711
  H      -2.848504     -8.632499      9.848617
  H      -1.332266     -8.314396      9.002267
  H      -2.454938     -8.710128      6.798383
  H      -3.984526     -9.036383      7.624301
  H      -4.343431     -7.040356      9.536132
  H      -5.437601     -7.045478      8.132792
  H      -3.905890     -4.733078      9.395380
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  H       1.486076     -2.791268      7.840383
  H       0.344212     -1.863197      6.852456
  H       0.059639     -4.813706      7.632569
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  H      -1.997170     -5.794261      8.612025
  H      -1.428551     -6.611289      7.177713
  N      -4.392689     -2.798145      4.791835
  N      -4.642910     -1.633720      5.368046
  H      -3.809066     -1.167875      5.738721
  H      -5.404423     -1.675716      6.054806
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.534010202524
  N      -3.137248     -3.575249      2.315838
  C      -3.103688     -4.534817      1.199138
  C      -2.460312     -5.811615      1.692196
  N      -3.178218     -6.244460      2.912995
  C      -4.385926     -7.033208      2.593361
  C      -5.392936     -6.839245      3.704683
  N      -5.631585     -5.400785      3.927883
  Mo     -3.969629     -4.295533      3.984534
  N      -2.706161     -5.057456      5.322226
  C      -1.635271     -5.861362      4.718079
  C      -2.283697     -6.936567      3.869588
  H      -0.981044     -6.319773      5.467311
  H      -0.977015     -5.234502      4.092903
  H      -2.889382     -7.583916      4.517396
  H      -1.550937     -7.557749      3.327564
  H      -6.318832     -7.354381      3.415683
  H      -5.041189     -7.313039      4.639143
  H      -4.808499     -6.642572      1.656991
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  H      -2.561181     -4.135446      0.337433
  H      -4.123958     -4.734901      0.827011
  H      -1.414710     -5.609721      1.961579
  H      -2.476130     -6.611228      0.932105
  C      -0.253660     -1.070366     -3.323640
  C      -1.023475     -0.877428     -2.018740
  C      -1.875669     -2.111329     -1.685292
  N      -2.680172     -2.069448     -0.464659
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  C      -4.664773     -1.313821      0.715201
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  C      -7.092972     -5.043818      3.986432
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  C      -7.996193     -3.328580      0.903998
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  N      -3.426826     -7.021071      7.599193
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  C      -4.524996     -5.070849      8.598592
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  C      -1.699597     -3.649137      7.117224
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  H       0.353755     -0.187972     -3.568549
  H      -0.940045     -1.247776     -4.165892
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  H      -1.211781     -2.992511     -1.612986
  H      -3.377392     -0.042378     -0.464838
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  H      -5.481606     -0.576021      0.712581
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  H      -4.508138     -1.368560      2.884797
  H      -2.274551     -2.014819      4.158582
  H      -1.322345      0.187992      2.337952
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  H       0.727666      0.603471      3.555030
  H       0.227309     -0.442414      4.897821
  H       0.923565     -1.360646      2.052835
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  H      -1.079152     -2.755381      0.669521
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  H     -10.083937      0.308508      6.267417
  H     -10.659645      0.082166      4.601645
  H     -11.778096     -0.126491      5.966312
  H     -10.532046     -2.148898      6.726931
  H     -11.047546     -2.367612      5.049340
  H      -8.247982     -1.487628      5.955499
  H      -8.793163     -1.577020      4.262190
  H      -9.686143     -4.261744      6.739930
  H      -8.161031     -3.495084      7.246253
  H      -6.882171     -5.387226      6.739376
  H      -8.411971     -6.208575      7.022614
  H      -7.486472     -7.011092      4.903548
  H      -8.917767     -6.054670      4.555036
  H      -7.480976     -6.208423      2.225174
  H      -9.774250     -5.749977      2.442785
  H      -9.480100     -4.145576      3.129385
  H      -9.231714     -4.953489      0.174730
  H     -10.189263     -3.615268      0.842559
  H      -8.128022     -2.431150      1.532009
  H      -7.748232     -2.983093     -0.109543
  H      -6.102106     -3.669336      1.981326
  H      -6.446640     -4.845255      0.719668
  H      -6.481344     -3.450049      5.310849
  H      -7.128479     -2.866707      3.766369
  H      -2.929931    -10.966708      8.870695
  H      -1.410831    -10.711258      9.754357
  H      -1.423570    -10.665981      7.979254
  H      -2.823027     -8.633303      9.834297
  H      -1.323247     -8.331119      8.952642
  H      -2.504288     -8.700341      6.775171
  H      -4.018105     -9.008529      7.636109
  H      -4.286729     -6.993842      9.568491
  H      -5.425916     -7.023009      8.201485
  H      -3.875122     -4.693213      9.400279
  H      -5.545101     -4.751697      8.859824
  H      -4.818728     -4.840408      6.494963
  H      -4.248839     -3.368110      7.295256
  H      -1.931998     -2.869898      6.368533
  H      -2.047019     -3.742464      9.285922
  H      -2.640770     -2.260827      8.544494
  H      -0.512229     -1.261259      8.977678
  H      -0.001679     -2.778549      9.714881
  H       1.502854     -2.800182      7.843376
  H       0.380525     -1.872862      6.834984
  H       0.069080     -4.814443      7.635563
  H       0.142634     -4.162385      5.986029
  H      -1.978051     -5.794927      8.597917
  H      -1.435932     -6.612832      7.153562
  N      -4.419136     -2.797910      4.779170
  N      -4.684010     -1.631827      5.344657
  H      -3.849141     -1.119249      5.641370
  H      -5.389202     -1.692332      6.087051
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.534160497050
  N      -3.140348     -3.581844      2.293965
  C      -3.107126     -4.544322      1.179877
  C      -2.458425     -5.816553      1.677684
  N      -3.174337     -6.244948      2.901680
  C      -4.377771     -7.041492      2.584403
  C      -5.387074     -6.849967      3.693649
  N      -5.628400     -5.412531      3.918268
  Mo     -3.974621     -4.296131      3.963892
  N      -2.705732     -5.038225      5.307133
  C      -1.632858     -5.841655      4.704067
  C      -2.276561     -6.926360      3.863552
  H      -0.973459     -6.290761      5.454215
  H      -0.980379     -5.215222      4.072219
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  H      -1.413161     -5.609564      1.944583
  H      -2.472545     -6.620543      0.922166
  C      -0.154327     -1.070344     -3.298305
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  C      -1.801310     -2.122600     -1.692606
  N      -2.633301     -2.084950     -0.490467
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  C      -2.674314     -2.167008      2.041926
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  C      -1.333335     -0.272137      3.314784
  C       0.114612     -0.282175      3.825230
  C       0.706028     -1.535505      3.172424
  C      -0.420664     -2.567102      3.325118
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  C      -6.930005     -4.230258      1.523857
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  N      -3.466532     -6.981548      7.597039
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  C      -1.677901     -3.644813      7.103288
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  H       0.455217     -0.185511     -3.528857
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  H      -1.596933      0.001130     -2.093435
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  H      -1.135635     -3.001269     -1.606571
  H      -3.347071     -0.063254     -0.509692
  H      -4.249322     -1.243291     -1.494264
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  H      -5.102262     -2.343664      0.550642
  H      -3.517123     -0.181059      2.038580
  H      -4.545223     -1.390259      2.813580
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  H      -1.360576      0.199183      2.320456
  H      -2.008567      0.313840      3.954542
  H       0.658709      0.640665      3.580031
  H       0.133783     -0.394135      4.922479
  H       0.907466     -1.339283      2.106438
  H       1.650017     -1.862261      3.630894
  H      -0.347901     -3.034831      4.316429
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  H      -9.484224     -4.160440      3.161977
  H      -9.252392     -4.935905      0.196863
  H     -10.208972     -3.607493      0.884803
  H      -8.146402     -2.426177      1.575833
  H      -7.774983     -2.957247     -0.074469
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  H      -1.366046     -8.352913      8.900514
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  H      -3.858867     -4.621551      9.388417
  H      -5.531214     -4.669587      8.854546
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  H      -1.898858     -2.860354      6.356086
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  H      -2.617992     -2.267657      8.542632
  H      -0.490289     -1.232315      8.895651
  H       0.026268     -2.713840      9.696919
  H       1.531931     -2.833140      7.834088
  H       0.438871     -1.903246      6.797724
  H       0.073904     -4.828370      7.635430
  H       0.161238     -4.191253      5.980134
  H      -1.979631     -5.791337      8.578280
  H      -1.469571     -6.619664      7.127320
  N      -4.439165     -2.794773      4.742353
  N      -4.719753     -1.624496      5.289766
  H      -3.892583     -1.061914      5.503539
  H      -5.364028     -1.691835      6.084305
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.534254116712
  N      -3.144372     -3.589433      2.271501
  C      -3.111235     -4.554346      1.159681
  C      -2.456452     -5.821763      1.661819
  N      -3.170133     -6.246333      2.888916
  C      -4.369077     -7.050711      2.573755
  C      -5.380227     -6.862631      3.681346
  N      -5.624439     -5.426470      3.908515
  Mo     -3.979544     -4.298322      3.942674
  N      -2.704562     -5.019749      5.290429
  C      -1.629976     -5.822881      4.688217
  C      -2.269009     -6.917099      3.855890
  H      -0.965280     -6.262590      5.439104
  H      -0.983422     -5.197071      4.049530
  H      -2.870616     -7.561229      4.510685
  H      -1.531724     -7.539426      3.321471
  H      -6.302814     -7.379535      3.384479
  H      -5.033341     -7.337726      4.616716
  H      -4.794880     -6.668763      1.635081
  H      -4.101094     -8.111963      2.429749
  H      -2.578183     -4.155083      0.291668
  H      -4.132857     -4.764426      0.796228
  H      -1.411668     -5.609186      1.926275
  H      -2.468429     -6.629912      0.910696
  C      -0.057799     -1.064626     -3.268709
  C      -0.874052     -0.888172     -1.989994
  C      -1.728802     -2.130435     -1.697305
  N      -2.587760     -2.098643     -0.514179
  C      -3.679976     -1.135770     -0.587805
  C      -4.640876     -1.373268      0.567887
  C      -3.906229     -1.235180      1.898606
  C      -2.686316     -2.172981      2.017405
  C      -1.797730     -1.753983      3.230891
  C      -1.389442     -0.256724      3.304782
  C       0.045992     -0.252678      3.850132
  C       0.661362     -1.508504      3.224752
  C      -0.462673     -2.545204      3.360124
  C      -1.837833     -2.019009      0.732948
  C     -10.726193     -0.389667      5.835041
  C     -10.361235     -1.872847      5.848962
  C      -8.929125     -2.102275      5.375554
  N      -8.570338     -3.507828      5.234739
  C      -8.589500     -4.223559      6.514438
  C      -7.853505     -5.567385      6.386319
  C      -7.857706     -6.049975      4.939323
  C      -7.085803     -5.078623      4.001257
  C      -7.649067     -5.168382      2.546947
  C      -9.164307     -4.859501      2.392472
  C      -9.289508     -4.169528      1.029124
  C      -8.029910     -3.300374      0.970382
  C      -6.939224     -4.219971      1.540651
  C      -7.266054     -3.667740      4.604525
  C      -2.205558    -10.386390      8.798710
  C      -2.398871     -8.872684      8.854679
  C      -3.228696     -8.367667      7.663752
  N      -3.507744     -6.937388      7.595992
  C      -4.475768     -6.468987      8.588104
  C      -4.504597     -4.932315      8.589640
  C      -4.101640     -4.368830      7.227657
  C      -2.669611     -4.772347      6.770947
  C      -1.653822     -3.640123      7.084627
  C      -1.751090     -2.977993      8.481225
  C      -0.377097     -2.295400      8.721557
  C       0.513120     -2.714378      7.531987
  C      -0.155092     -3.978937      6.985541
  C      -2.338750     -6.073746      7.547417
  H       0.553279     -0.176941     -3.483866
  H      -0.713231     -1.237132     -4.136338
  H       0.622171     -1.927336     -3.191340
  H      -1.525091     -0.004057     -2.084032
  H      -0.196154     -0.690111     -1.143397
  H      -2.379421     -2.327975     -2.566676
  H      -1.061428     -3.006538     -1.598554
  H      -3.317877     -0.082554     -0.550778
  H      -4.185882     -1.270137     -1.556265
  H      -5.469035     -0.649521      0.523081
  H      -5.080457     -2.377354      0.468590
  H      -3.550441     -0.195596      1.987301
  H      -4.582448     -1.414356      2.743267
  H      -2.401735     -1.976933      4.119687
  H      -1.397981      0.208236      2.307053
  H      -2.083016      0.329600      3.924558
  H       0.589915      0.671384      3.609164
  H       0.039030     -0.354367      4.948838
  H       0.888574     -1.321702      2.162308
  H       1.595370     -1.824458      3.710487
  H      -0.412837     -3.000838      4.358388
  H      -0.383188     -3.369197      2.637769
  H      -1.044626     -2.782605      0.700361
  H      -1.315390     -1.045359      0.829933
  H     -10.053202      0.193140      6.482960
  H     -10.652699      0.026865      4.818664
  H     -11.753215     -0.227025      6.189587
  H     -10.495226     -2.274830      6.865408
  H     -11.041774     -2.439329      5.192250
  H      -8.228265     -1.580462      6.075141
  H      -8.799684     -1.626384      4.388849
  H      -9.635358     -4.382979      6.813843
  H      -8.112342     -3.606361      7.312506
  H      -6.813025     -5.468166      6.732066
  H      -8.325024     -6.315367      7.039551
  H      -7.456252     -7.068234      4.882846
  H      -8.895514     -6.107345      4.583155
  H      -7.484726     -6.208417      2.222167
  H      -9.780709     -5.765792      2.471619
  H      -9.486068     -4.176310      3.192026
  H      -9.265843     -4.914561      0.216059
  H     -10.222463     -3.597219      0.924392
  H      -8.159600     -2.419975      1.622513
  H      -7.793350     -2.927432     -0.036279
  H      -6.120217     -3.658259      2.013885
  H      -6.478543     -4.807893      0.732118
  H      -6.466265     -3.509105      5.350911
  H      -7.141844     -2.897601      3.830048
  H      -3.173511    -10.910327      8.823413
  H      -1.608102    -10.750113      9.646240
  H      -1.689700    -10.687872      7.873539
  H      -2.890158     -8.596474      9.801221
  H      -1.416568     -8.371828      8.852663
  H      -2.712765     -8.660966      6.730562
  H      -4.201848     -8.889494      7.657143
  H      -4.236115     -6.821798      9.613035
  H      -5.462508     -6.886079      8.322981
  H      -3.840047     -4.543790      9.373750
  H      -5.514719     -4.579751      8.846376
  H      -4.813832     -4.750313      6.482865
  H      -4.191116     -3.274681      7.238912
  H      -1.863042     -2.851765      6.337647
  H      -1.927921     -3.733883      9.259751
  H      -2.589917     -2.270912      8.534862
  H      -0.463143     -1.203144      8.802325
  H       0.059581     -2.644990      9.667989
  H       1.563565     -2.865513      7.816105
  H       0.499153     -1.936060      6.751005
  H       0.080563     -4.841565      7.631706
  H       0.180538     -4.223131      5.969457
  H      -1.981202     -5.785540      8.557571
  H      -1.505678     -6.626245      7.101051
  N      -4.460043     -2.793946      4.705344
  N      -4.757284     -1.620332      5.234879
  H      -3.946195     -1.011786      5.365311
  H      -5.337135     -1.689049      6.076800
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.534330134040
  N      -3.131334     -3.588274      2.251716
  C      -3.091908     -4.554203      1.141419
  C      -2.433810     -5.817211      1.650312
  N      -3.154332     -6.240055      2.874489
  C      -4.346522     -7.051158      2.550119
  C      -5.368361     -6.868662      3.648329
  N      -5.615827     -5.434179      3.881387
  Mo     -3.978548     -4.295492      3.917660
  N      -2.710619     -5.002123      5.279742
  C      -1.629911     -5.805009      4.686364
  C      -2.258965     -6.903842      3.852186
  H      -0.968905     -6.241402      5.442669
  H      -0.981313     -5.178909      4.049620
  H      -2.864701     -7.547694      4.503503
  H      -1.515223     -7.525880      3.326500
  H      -6.287416     -7.384400      3.338494
  H      -5.031875     -7.348873      4.584758
  H      -4.766921     -6.671462      1.608006
  H      -4.071687     -8.110983      2.408321
  H      -2.558284     -4.153549      0.273892
  H      -4.111845     -4.769367      0.776047
  H      -1.391599     -5.598736      1.920222
  H      -2.437905     -6.628221      0.902187
  C      -0.005734     -1.077884     -3.273823
  C      -0.827356     -0.902171     -1.998375
  C      -1.685018     -2.143701     -1.711049
  N      -2.552728     -2.109969     -0.534469
  C      -3.645665     -1.148534     -0.619250
  C      -4.616465     -1.383609      0.528704
  C      -3.891591     -1.237790      1.863893
  C      -2.671003     -2.173318      1.996602
  C      -1.790802     -1.745702      3.212540
  C      -1.385657     -0.247128      3.278972
  C       0.046696     -0.236979      3.832409
  C       0.667800     -1.496131      3.219339
  C      -0.455506     -2.533556      3.355488
  C      -1.812022     -2.028796      0.718329
  C     -10.725488     -0.463922      5.960954
  C     -10.351148     -1.944778      5.940793
  C      -8.922833     -2.155555      5.448685
  N      -8.558195     -3.556027      5.275421
  C      -8.557438     -4.295972      6.541659
  C      -7.810492     -5.629730      6.379252
  C      -7.834311     -6.085366      4.923747
  C      -7.077353     -5.093592      3.995559
  C      -7.653580     -5.157896      2.544476
  C      -9.170865     -4.849774      2.410739
  C      -9.310570     -4.132448      1.062841
  C      -8.053284     -3.259329      1.009938
  C      -6.955394     -4.188654      1.549258
  C      -7.259698     -3.695873      4.628473
  C      -2.302354    -10.366519      8.803269
  C      -2.467431     -8.849120      8.854253
  C      -3.298036     -8.335566      7.667484
  N      -3.555928     -6.901559      7.594653
  C      -4.508792     -6.413932      8.592327
  C      -4.529300     -4.876964      8.571970
  C      -4.115893     -4.333435      7.204789
  C      -2.684641     -4.752646      6.760133
  C      -1.660625     -3.629907      7.082195
  C      -1.753449     -2.977246      8.482667
  C      -0.387109     -2.275231      8.709314
  C       0.510438     -2.714787      7.531134
  C      -0.163577     -3.977665      6.987234
  C      -2.372896     -6.056635      7.540012
  H       0.608321     -0.191085     -3.484417
  H      -0.657754     -1.247085     -4.144736
  H       0.671955     -1.942348     -3.195299
  H      -1.476988     -0.017114     -2.094086
  H      -0.152850     -0.705863     -1.148622
  H      -2.329748     -2.340944     -2.584889
  H      -1.019162     -3.020447     -1.607300
  H      -3.285393     -0.094612     -0.582539
  H      -4.143292     -1.286294     -1.591585
  H      -5.445190     -0.661121      0.474234
  H      -5.054379     -2.388854      0.429843
  H      -3.539910     -0.196536      1.950127
  H      -4.574042     -1.415421      2.704234
  H      -2.399285     -1.963973      4.099202
  H      -1.391111      0.212549      2.278705
  H      -2.082975      0.342057      3.892188
  H       0.590385      0.686483      3.588423
  H       0.033173     -0.331269      4.931652
  H       0.901087     -1.316389      2.156988
  H       1.599260     -1.807022      3.713332
  H      -0.411955     -2.981791      4.357281
  H      -0.370303     -3.363298      2.640132
  H      -1.024551     -2.798843      0.696091
  H      -1.283939     -1.058152      0.815078
  H     -10.049976      0.109303      6.614765
  H     -10.664081     -0.025583      4.952857
  H     -11.750271     -0.315117      6.327986
  H     -10.471976     -2.367523      6.950556
  H     -11.035669     -2.502718      5.280750
  H      -8.218427     -1.644457      6.152673
  H      -8.805436     -1.658084      4.471196
  H      -9.598677     -4.471687      6.848129
  H      -8.078029     -3.689381      7.346399
  H      -6.764819     -5.526366      6.709082
  H      -8.263992     -6.393558      7.026949
  H      -7.431798     -7.101585      4.842343
  H      -8.876757     -6.137692      4.580609
  H      -7.488984     -6.191428      2.199768
  H      -9.784538     -5.758973      2.477314
  H      -9.486157     -4.183511      3.227262
  H      -9.293097     -4.860904      0.234668
  H     -10.245800     -3.560350      0.978502
  H      -8.178459     -2.393526      1.682202
  H      -7.827128     -2.864283      0.009282
  H      -6.130742     -3.635436      2.023103
  H      -6.504378     -4.760668      0.723969
  H      -6.453750     -3.546793      5.369975
  H      -7.148101     -2.909698      3.868556
  H      -3.279684    -10.872373      8.838145
  H      -1.704736    -10.737766      9.647488
  H      -1.800026    -10.681404      7.875074
  H      -2.945500     -8.560249      9.803776
  H      -1.475901     -8.366864      8.841447
  H      -2.793443     -8.641411      6.732055
  H      -4.279236     -8.842311      7.670608
  H      -4.255495     -6.752136      9.618845
  H      -5.500808     -6.830736      8.347545
  H      -3.866560     -4.481560      9.354139
  H      -5.538709     -4.514500      8.817600
  H      -4.828675     -4.718081      6.462079
  H      -4.196638     -3.238403      7.202199
  H      -1.863516     -2.833950      6.341106
  H      -1.906281     -3.742182      9.257878
  H      -2.602674     -2.284356      8.552209
  H      -0.485176     -1.182015      8.758601
  H       0.049607     -2.592584      9.666898
  H       1.556628     -2.874061      7.826456
  H       0.512325     -1.942957      6.743969
  H       0.064743     -4.840450      7.636655
  H       0.174746     -4.225164      5.972805
  H      -2.009492     -5.771989      8.549044
  H      -1.549267     -6.622613      7.092777
  N      -4.479849     -2.789628      4.667058
  N      -4.797731     -1.615904      5.181294
  H      -4.012553     -0.964361      5.239440
  H      -5.327716     -1.680423      6.055249
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.534422323898
  N      -3.122402     -3.587756      2.253961
  C      -3.079365     -4.552988      1.143117
  C      -2.428562     -5.818438      1.653863
  N      -3.158575     -6.239441      2.872799
  C      -4.352694     -7.044793      2.540851
  C      -5.382388     -6.857708      3.631484
  N      -5.622144     -5.422108      3.867484
  Mo     -3.978083     -4.292650      3.916386
  N      -2.719673     -5.010320      5.283080
  C      -1.639650     -5.817211      4.695104
  C      -2.270040     -6.908367      3.852327
  H      -0.989926     -6.265294      5.455221
  H      -0.981474     -5.192144      4.066757
  H      -2.880330     -7.553501      4.498172
  H      -1.524793     -7.530507      3.328869
  H      -6.302623     -7.365833      3.312931
  H      -5.057560     -7.343774      4.569006
  H      -4.765284     -6.664338      1.595636
  H      -4.081536     -8.105789      2.401299
  H      -2.540131     -4.152507      0.278791
  H      -4.098001     -4.764462      0.772187
  H      -1.387408     -5.603428      1.930702
  H      -2.431064     -6.628915      0.905153
  C      -0.023206     -1.088101     -3.285030
  C      -0.846867     -0.908784     -2.011340
  C      -1.694322     -2.154966     -1.713593
  N      -2.557343     -2.120277     -0.533633
  C      -3.655204     -1.164830     -0.618756
  C      -4.618045     -1.394589      0.537169
  C      -3.886053     -1.237027      1.866884
  C      -2.664463     -2.171917      1.998027
  C      -1.777479     -1.745568      3.209388
  C      -1.365012     -0.248673      3.269292
  C       0.067128     -0.243744      3.822501
  C       0.682266     -1.506170      3.209913
  C      -0.445062     -2.539273      3.346653
  C      -1.811874     -2.028691      0.715067
  C     -10.750720     -0.468230      5.966897
  C     -10.363319     -1.945746      5.944058
  C      -8.933706     -2.147308      5.451423
  N      -8.567056     -3.546423      5.270088
  C      -8.569225     -4.294040      6.531885
  C      -7.820520     -5.625786      6.363411
  C      -7.844271     -6.072769      4.905174
  C      -7.084237     -5.077158      3.983845
  C      -7.663187     -5.129498      2.532610
  C      -9.174973     -4.793471      2.403508
  C      -9.304953     -4.065510      1.060336
  C      -8.030515     -3.217535      1.008101
  C      -6.949567     -4.173467      1.535401
  C      -7.266396     -3.683429      4.626204
  C      -2.215178    -10.348025      8.874157
  C      -2.418035     -8.834324      8.895846
  C      -3.236795     -8.360597      7.684488
  N      -3.531872     -6.934756      7.588171
  C      -4.517168     -6.461850      8.563928
  C      -4.550817     -4.925861      8.563623
  C      -4.133910     -4.358859      7.206470
  C      -2.696606     -4.763958      6.763617
  C      -1.680000     -3.635184      7.084852
  C      -1.775829     -2.983467      8.486038
  C      -0.410481     -2.281819      8.716488
  C       0.489363     -2.717070      7.537612
  C      -0.182610     -3.979392      6.990289
  C      -2.367431     -6.064093      7.540798
  H       0.584087     -0.198228     -3.502310
  H      -0.673404     -1.269261     -4.154924
  H       0.661174     -1.946627     -3.199239
  H      -1.504034     -0.030128     -2.114782
  H      -0.174542     -0.699309     -1.163046
  H      -2.340772     -2.362237     -2.583856
  H      -1.021346     -3.025963     -1.607310
  H      -3.299854     -0.108872     -0.592761
  H      -4.158723     -1.312491     -1.586726
  H      -5.449451     -0.675246      0.481993
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  H      -3.534890     -0.194791      1.942994
  H      -4.563832     -1.408608      2.711960
  H      -2.381736     -1.959214      4.100455
  H      -1.367981      0.205370      2.266537
  H      -2.059183      0.347183      3.879841
  H       0.614932      0.677235      3.578107
  H       0.052449     -0.336869      4.921811
  H       0.915392     -1.327934      2.147181
  H       1.612753     -1.820924      3.703411
  H      -0.400966     -2.991510      4.346471
  H      -0.365259     -3.367203      2.628842
  H      -1.020905     -2.794987      0.693865
  H      -1.288607     -1.054982      0.804351
  H     -10.080707      0.110489      6.621329
  H     -10.695039     -0.027469      4.959488
  H     -11.776515     -0.330088      6.335510
  H     -10.480547     -2.370614      6.953464
  H     -11.043939     -2.508672      5.284125
  H      -8.230427     -1.637915      6.157748
  H      -8.818534     -1.644332      4.476551
  H      -9.611153     -4.473750      6.833950
  H      -8.093503     -3.691178      7.341526
  H      -6.775506     -5.522691      6.693225
  H      -8.272795     -6.393215      7.007687
  H      -7.445137     -7.089651      4.816092
  H      -8.886731     -6.119366      4.561261
  H      -7.519293     -6.165790      2.187068
  H      -9.804786     -5.691785      2.466031
  H      -9.475816     -4.125772      3.224374
  H      -9.304069     -4.789529      0.228013
  H     -10.228913     -3.474515      0.982229
  H      -8.135376     -2.354542      1.687440
  H      -7.801663     -2.820068      0.009103
  H      -6.107524     -3.641395      2.002955
  H      -6.520379     -4.753089      0.703871
  H      -6.462930     -3.539175      5.371501
  H      -7.151691     -2.891627      3.873030
  H      -3.180384    -10.877099      8.903968
  H      -1.620832    -10.689919      9.732965
  H      -1.692298    -10.665878      7.958388
  H      -2.922021     -8.540937      9.830543
  H      -1.438593     -8.327829      8.894971
  H      -2.704276     -8.663254      6.763723
  H      -4.203304     -8.894683      7.673685
  H      -4.290860     -6.813473      9.591770
  H      -5.499720     -6.880765      8.288228
  H      -3.898163     -4.534467      9.356176
  H      -5.566076     -4.577540      8.806017
  H      -4.841844     -4.737117      6.455792
  H      -4.223779     -3.264593      7.216834
  H      -1.885266     -2.841286      6.342210
  H      -1.931437     -3.750387      9.258644
  H      -2.623657     -2.288776      8.555666
  H      -0.510537     -1.188767      8.767117
  H       0.024559     -2.600491      9.674328
  H       1.535325     -2.876695      7.833718
  H       0.491216     -1.942938      6.752846
  H       0.047112     -4.842160      7.639229
  H       0.156706     -4.226041      5.975914
  H      -2.010544     -5.774770      8.550799
  H      -1.531823     -6.614563      7.095401
  N      -4.472392     -2.784946      4.667295
  N      -4.783326     -1.611402      5.184477
  H      -3.985581     -0.980759      5.286252
  H      -5.353321     -1.673547      6.032356
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.534534504663
  N      -3.123885     -3.597178      2.242646
  C      -3.082325     -4.565375      1.134059
  C      -2.430088     -5.828802      1.647249
  N      -3.158400     -6.245091      2.869038
  C      -4.353218     -7.050792      2.541774
  C      -5.383220     -6.859276      3.631309
  N      -5.620224     -5.422834      3.865767
  Mo     -3.975630     -4.294548      3.909005
  N      -2.715842     -5.008754      5.276621
  C      -1.635777     -5.813094      4.685140
  C      -2.267718     -6.908784      3.849682
  H      -0.979532     -6.257892      5.441667
  H      -0.984340     -5.187716      4.050711
  H      -2.875521     -7.551957      4.500072
  H      -1.521926     -7.532336      3.328481
  H      -6.304219     -7.365663      3.312347
  H      -5.060243     -7.345589      4.569709
  H      -4.765710     -6.674522      1.594915
  H      -4.083203     -8.112530      2.406759
  H      -2.547394     -4.165735      0.266614
  H      -4.101917     -4.779400      0.766882
  H      -1.388632     -5.612439      1.921712
  H      -2.434011     -6.642143      0.901774
  C       0.018362     -1.082327     -3.271672
  C      -0.820908     -0.907693     -2.007498
  C      -1.666527     -2.157748     -1.720332
  N      -2.539573     -2.129034     -0.547464
  C      -3.639545     -1.177182     -0.639006
  C      -4.609139     -1.411704      0.510282
  C      -3.887862     -1.248626      1.845204
  C      -2.665618     -2.181509      1.986284
  C      -1.786698     -1.752617      3.203666
  C      -1.386928     -0.252638      3.271024
  C       0.040738     -0.237763      3.835135
  C       0.671159     -1.492813      3.222576
  C      -0.448508     -2.536023      3.344793
  C      -1.804638     -2.039864      0.707431
  C     -10.770643     -0.500708      6.001633
  C     -10.362922     -1.972817      5.981418
  C      -8.932799     -2.160445      5.483272
  N      -8.560474     -3.556965      5.290717
  C      -8.560071     -4.317651      6.544973
  C      -7.818618     -5.651088      6.359204
  C      -7.848036     -6.078728      4.895002
  C      -7.082736     -5.076610      3.984247
  C      -7.660012     -5.112312      2.530616
  C      -9.173828     -4.785183      2.403066
  C      -9.307252     -4.039536      1.069930
  C      -8.038413     -3.182482      1.031093
  C      -6.951562     -4.138710      1.546036
  C      -7.262483     -3.687793      4.639170
  C      -2.249018    -10.345214      8.877761
  C      -2.437145     -8.829504      8.897774
  C      -3.262326     -8.349954      7.692876
  N      -3.543381     -6.920802      7.597753
  C      -4.510998     -6.436727      8.585602
  C      -4.538746     -4.901277      8.564943
  C      -4.130614     -4.358153      7.195385
  C      -2.692479     -4.763985      6.756608
  C      -1.676695     -3.634001      7.075267
  C      -1.767633     -2.984795      8.477392
  C      -0.407778     -2.269551      8.695776
  C       0.494360     -2.714365      7.520993
  C      -0.179510     -3.977388      6.976682
  C      -2.370343     -6.062781      7.539383
  H       0.624135     -0.189522     -3.481027
  H      -0.620836     -1.265721     -4.149210
  H       0.705580     -1.937819     -3.178334
  H      -1.480706     -0.031890     -2.118059
  H      -0.159429     -0.695875     -1.151328
  H      -2.304550     -2.365086     -2.596790
  H      -0.991097     -3.026360     -1.610512
  H      -3.288371     -0.119972     -0.608802
  H      -4.136114     -1.325169     -1.610596
  H      -5.444576     -0.697774      0.447686
  H      -5.036084     -2.421959      0.421460
  H      -3.540101     -0.205299      1.921991
  H      -4.571954     -1.421157      2.685223
  H      -2.391640     -1.974753      4.092392
  H      -1.385497      0.203156      2.269209
  H      -2.090429      0.336187      3.877774
  H       0.582918      0.688610      3.598658
  H       0.017614     -0.334866      4.934047
  H       0.912071     -1.308121      2.162646
  H       1.599765     -1.802375      3.722912
  H      -0.407407     -2.994923      4.341864
  H      -0.357216     -3.358322      2.622290
  H      -1.016404     -2.808988      0.692345
  H      -1.279075     -1.068150      0.800450
  H     -10.106259      0.090800      6.650155
  H     -10.728056     -0.062924      4.992315
  H     -11.796116     -0.376915      6.376429
  H     -10.471022     -2.396331      6.992447
  H     -11.038544     -2.546233      5.325421
  H      -8.229227     -1.651013      6.188775
  H      -8.825532     -1.651584      4.510523
  H      -9.601421     -4.497009      6.849569
  H      -8.078926     -3.725046      7.358935
  H      -6.772726     -5.558372      6.688197
  H      -8.274132     -6.423905      6.994683
  H      -7.457449     -7.097241      4.791138
  H      -8.891674     -6.112585      4.553023
  H      -7.509346     -6.142888      2.170586
  H      -9.797261     -5.688704      2.452182
  H      -9.480580     -4.131043      3.232179
  H      -9.299931     -4.751991      0.227622
  H     -10.234983     -3.453621      0.998663
  H      -8.149906     -2.329744      1.722308
  H      -7.811927     -2.770067      0.037680
  H      -6.111968     -3.607357      2.019034
  H      -6.520158     -4.704990      0.706559
  H      -6.454857     -3.547145      5.381342
  H      -7.153169     -2.890018      3.891860
  H      -3.218792    -10.864794      8.922343
  H      -1.645905    -10.690445      9.729056
  H      -1.742205    -10.669883      7.955322
  H      -2.929644     -8.528727      9.836196
  H      -1.453228     -8.331879      8.887279
  H      -2.741985     -8.658801      6.767302
  H      -4.234340     -8.873970      7.692267
  H      -4.270663     -6.778723      9.613870
  H      -5.498599     -6.854574      8.328603
  H      -3.878384     -4.499959      9.345945
  H      -5.551296     -4.546538      8.809462
  H      -4.837902     -4.756014      6.454716
  H      -4.228041     -3.264573      7.183851
  H      -1.885751     -2.839848      6.333652
  H      -1.906706     -3.756543      9.248283
  H      -2.621807     -2.298894      8.558050
  H      -0.518015     -1.176704      8.727306
  H       0.030113     -2.568096      9.658582
  H       1.538813     -2.876692      7.820880
  H       0.501196     -1.943989      6.732638
  H       0.051526     -4.839416      7.626289
  H       0.157914     -4.225244      5.961813
  H      -2.002133     -5.772266      8.545151
  H      -1.545232     -6.626210      7.091221
  N      -4.470840     -2.783142      4.649014
  N      -4.780981     -1.604187      5.154216
  H      -3.989861     -0.960015      5.228946
  H      -5.346273     -1.651187      6.006757
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.534655523536
  N      -3.133338     -3.608561      2.219954
  C      -3.089549     -4.580508      1.114753
  C      -2.430372     -5.837460      1.634736
  N      -3.160339     -6.248924      2.857734
  C      -4.351119     -7.059095      2.529200
  C      -5.387029     -6.870340      3.612683
  N      -5.622896     -5.435078      3.852638
  Mo     -3.984380     -4.298445      3.888884
  N      -2.719617     -4.994899      5.262139
  C      -1.639974     -5.801679      4.671555
  C      -2.270190     -6.904271      3.844028
  H      -0.981292     -6.242504      5.427997
  H      -0.991899     -5.179137      4.031728
  H      -2.877401     -7.544510      4.498123
  H      -1.522003     -7.530048      3.328595
  H      -6.306177     -7.373433      3.283225
  H      -5.072069     -7.362424      4.551262
  H      -4.760896     -6.685946      1.579948
  H      -4.077508     -8.120177      2.396933
  H      -2.561018     -4.180340      0.243414
  H      -4.109674     -4.802170      0.752599
  H      -1.390721     -5.613761      1.910084
  H      -2.428993     -6.655896      0.895006
  C       0.108266     -1.091417     -3.243159
  C      -0.756420     -0.920394     -1.995719
  C      -1.605157     -2.172592     -1.727125
  N      -2.500717     -2.147593     -0.571082
  C      -3.601705     -1.199356     -0.682832
  C      -4.590779     -1.436213      0.449225
  C      -3.894488     -1.264861      1.796625
  C      -2.672538     -2.193773      1.963106
  C      -1.812856     -1.755054      3.191310
  C      -1.411341     -0.255188      3.249907
  C       0.004943     -0.236942      3.841926
  C       0.645211     -1.499329      3.255121
  C      -0.478644     -2.539340      3.364229
  C      -1.789639     -2.058890      0.697412
  C     -10.766180     -0.560471      6.118190
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  C      -8.928809     -2.206212      5.554142
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  C      -8.047904     -3.103916      1.096941
  C      -6.956387     -4.075304      1.571396
  C      -7.261571     -3.714741      4.669778
  C      -2.293774    -10.322728      8.891935
  C      -2.469983     -8.805479      8.904664
  C      -3.289427     -8.325246      7.696032
  N      -3.559706     -6.893865      7.592604
  C      -4.517871     -6.396939      8.583217
  C      -4.538951     -4.860889      8.550662
  C      -4.126441     -4.328512      7.177883
  C      -2.692722     -4.747105      6.741650
  C      -1.670356     -3.620979      7.054635
  C      -1.757363     -2.963093      8.451322
  C      -0.411775     -2.214563      8.640021
  C       0.505403     -2.704793      7.493040
  C      -0.174608     -3.973236      6.966820
  C      -2.380099     -6.045786      7.528610
  H       0.716356     -0.197073     -3.438805
  H      -0.512849     -1.274644     -4.133621
  H       0.795247     -1.945669     -3.137331
  H      -1.415634     -0.045743     -2.118139
  H      -0.112358     -0.708473     -1.126411
  H      -2.225727     -2.379326     -2.616131
  H      -0.930210     -3.040080     -1.606255
  H      -3.255236     -0.140771     -0.646972
  H      -4.080555     -1.349450     -1.663016
  H      -5.428696     -0.727046      0.368721
  H      -5.011257     -2.448934      0.356499
  H      -3.552344     -0.219859      1.875588
  H      -4.594196     -1.437483      2.624261
  H      -2.431440     -1.966824      4.073238
  H      -1.389710      0.188966      2.243116
  H      -2.124696      0.342315      3.836592
  H       0.553696      0.685956      3.607099
  H      -0.041162     -0.322417      4.941140
  H       0.908906     -1.325698      2.198781
  H       1.562248     -1.805759      3.778265
  H      -0.457454     -2.990693      4.365423
  H      -0.375431     -3.367845      2.650622
  H      -1.006486     -2.833250      0.699880
  H      -1.260732     -1.089932      0.797401
  H     -10.097941      0.020671      6.772302
  H     -10.733664     -0.103593      5.117008
  H     -11.788672     -0.446834      6.504302
  H     -10.454573     -2.473223      7.070986
  H     -11.034612     -2.593204      5.405582
  H      -8.219580     -1.711762      6.264426
  H      -8.829561     -1.677120      4.591342
  H      -9.596930     -4.574813      6.865800
  H      -8.071437     -3.819379      7.390668
  H      -6.771700     -5.639414      6.664489
  H      -8.274421     -6.507450      6.957839
  H      -7.483483     -7.127740      4.730074
  H      -8.903902     -6.117235      4.525508
  H      -7.497281     -6.102795      2.134827
  H      -9.789781     -5.676602      2.415466
  H      -9.490185     -4.148934      3.258549
  H      -9.301805     -4.646446      0.232151
  H     -10.243075     -3.384627      1.054680
  H      -8.163426     -2.280428      1.822306
  H      -7.824314     -2.650824      0.120730
  H      -6.112670     -3.559335      2.054520
  H      -6.532214     -4.611534      0.708789
  H      -6.451561     -3.591466      5.412976
  H      -7.154554     -2.899282      3.941850
  H      -3.267582    -10.834380      8.939436
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  H      -1.790074    -10.655392      7.970584
  H      -2.961821     -8.496498      9.840733
  H      -1.482225     -8.315519      8.894419
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  H      -4.265392     -8.841779      7.696606
  H      -4.272153     -6.733586      9.612045
  H      -5.508446     -6.812812      8.335765
  H      -3.878566     -4.455592      9.329375
  H      -5.550681     -4.500341      8.789887
  H      -4.836059     -4.724754      6.439144
  H      -4.215009     -3.234116      7.160433
  H      -1.873029     -2.830221      6.307313
  H      -1.860513     -3.736029      9.227013
  H      -2.626789     -2.298264      8.545169
  H      -0.543162     -1.124032      8.606691
  H       0.023085     -2.448332      9.621603
  H       1.541754     -2.874359      7.815929
  H       0.538070     -1.954929      6.686059
  H       0.047367     -4.825964      7.630670
  H       0.166976     -4.238929      5.958033
  H      -2.006821     -5.756368      8.533027
  H      -1.561978     -6.618678      7.079855
  N      -4.497705     -2.784535      4.612553
  N      -4.826562     -1.604042      5.099260
  H      -4.053671     -0.933949      5.118053
  H      -5.338161     -1.648000      5.986071
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.534832845236
  N      -3.130696     -3.607721      2.209942
  C      -3.084878     -4.575315      1.101794
  C      -2.423586     -5.832225      1.620243
  N      -3.158028     -6.246911      2.840010
  C      -4.345188     -7.056196      2.501790
  C      -5.390016     -6.871539      3.576256
  N      -5.623384     -5.438244      3.825513
  Mo     -3.987327     -4.299311      3.874386
  N      -2.729473     -4.998217      5.253260
  C      -1.648640     -5.804915      4.664013
  C      -2.275309     -6.905075      3.830654
  H      -0.993897     -6.249636      5.421540
  H      -0.997344     -5.181593      4.029150
  H      -2.886754     -7.546389      4.479857
  H      -1.523432     -7.530354      3.319569
  H      -6.306925     -7.367796      3.230798
  H      -5.087522     -7.373076      4.514322
  H      -4.746902     -6.681631      1.549812
  H      -4.070900     -8.117069      2.369460
  H      -2.559219     -4.168318      0.231295
  H      -4.105501     -4.797924      0.740465
  H      -1.385503     -5.607215      1.899929
  H      -2.418483     -6.649803      0.879776
  C       0.164688     -1.118508     -3.227436
  C      -0.714056     -0.941594     -1.990780
  C      -1.567386     -2.191826     -1.727107
  N      -2.473531     -2.162674     -0.579323
  C      -3.572400     -1.213927     -0.703846
  C      -4.568968     -1.442579      0.423274
  C      -3.882548     -1.262364      1.774849
  C      -2.664989     -2.193941      1.955705
  C      -1.807926     -1.750943      3.184045
  C      -1.401889     -0.251978      3.233431
  C       0.012104     -0.234519      3.830811
  C       0.650415     -1.502208      3.254004
  C      -0.476635     -2.538081      3.366868
  C      -1.772938     -2.070359      0.694371
  C     -10.781519     -0.633655      6.218247
  C     -10.348277     -2.096562      6.147961
  C      -8.927351     -2.248444      5.610572
  N      -8.547788     -3.633364      5.356830
  C      -8.527186     -4.448294      6.576574
  C      -7.799128     -5.775706      6.313777
  C      -7.861389     -6.124396      4.829801
  C      -7.085091     -5.090893      3.965572
  C      -7.660260     -5.058562      2.511620
  C      -9.178843     -4.746301      2.403753
  C      -9.326081     -3.900873      1.132429
  C      -8.061014     -3.037288      1.146475
  C      -6.967019     -4.024619      1.579129
  C      -7.259400     -3.729979      4.679987
  C      -2.332455    -10.304997      8.922148
  C      -2.497610     -8.786668      8.924110
  C      -3.320247     -8.309180      7.716634
  N      -3.579741     -6.875749      7.603376
  C      -4.527735     -6.363776      8.596275
  C      -4.542777     -4.828297      8.544720
  C      -4.134370     -4.320773      7.161998
  C      -2.701805     -4.743355      6.730800
  C      -1.680315     -3.614804      7.037876
  C      -1.768006     -2.946469      8.427718
  C      -0.443889     -2.155217      8.581991
  C       0.494627     -2.690552      7.470800
  C      -0.184492     -3.969225      6.965229
  C      -2.393479     -6.037955      7.525365
  H       0.775440     -0.225380     -3.419705
  H      -0.446072     -1.305261     -4.124169
  H       0.849931     -1.972478     -3.109836
  H      -1.370474     -0.066567     -2.124014
  H      -0.079486     -0.727432     -1.115225
  H      -2.179727     -2.399695     -2.621379
  H      -0.894927     -3.059859     -1.598014
  H      -3.225736     -0.155333     -0.671607
  H      -4.045264     -1.368951     -1.686124
  H      -5.406054     -0.733968      0.331363
  H      -4.990051     -2.455455      0.335906
  H      -3.537856     -0.217940      1.849133
  H      -4.590025     -1.427234      2.597575
  H      -2.427488     -1.954929      4.066516
  H      -1.374195      0.183349      2.223037
  H      -2.115091      0.352651      3.812825
  H       0.565090      0.685026      3.593306
  H      -0.039430     -0.313355      4.930085
  H       0.917784     -1.336077      2.197500
  H       1.564924     -1.808209      3.781638
  H      -0.460336     -2.982414      4.371286
  H      -0.374132     -3.372114      2.659782
  H      -0.995259     -2.849990      0.708582
  H      -1.239766     -1.103948      0.793263
  H     -10.113658     -0.046146      6.866934
  H     -10.772861     -0.168175      5.220760
  H     -11.799352     -0.540986      6.621728
  H     -10.425583     -2.549237      7.148953
  H     -11.028553     -2.662948      5.490971
  H      -8.211178     -1.757844      6.316220
  H      -8.848806     -1.705063      4.653853
  H      -9.563521     -4.637616      6.891963
  H      -8.028845     -3.894843      7.407032
  H      -6.745769     -5.707803      6.625204
  H      -8.249504     -6.575309      6.918868
  H      -7.505463     -7.146204      4.661713
  H      -8.910211     -6.107619      4.503458
  H      -7.493616     -6.067126      2.098259
  H      -9.787128     -5.661032      2.380951
  H      -9.498493     -4.164561      3.280951
  H      -9.323620     -4.546609      0.237971
  H     -10.256424     -3.315315      1.114088
  H      -8.170999     -2.238099      1.899540
  H      -7.844048     -2.552698      0.184031
  H      -6.113285     -3.525283      2.062077
  H      -6.559387     -4.537292      0.694538
  H      -6.440123     -3.612372      5.414540
  H      -7.168499     -2.901693      3.964803
  H      -3.309401    -10.809070      8.980420
  H      -1.727917    -10.648393      9.772989
  H      -1.837451    -10.647864      7.999898
  H      -2.981973     -8.466525      9.860199
  H      -1.506708     -8.303463      8.905503
  H      -2.809827     -8.636123      6.792066
  H      -4.300299     -8.817502      7.726989
  H      -4.277690     -6.692241      9.626674
  H      -5.521948     -6.776990      8.357803
  H      -3.877539     -4.413268      9.313923
  H      -5.552453     -4.460944      8.782191
  H      -4.842855     -4.734916      6.432331
  H      -4.226876     -3.227067      7.123077
  H      -1.878621     -2.831027      6.282096
  H      -1.827197     -3.719036      9.208674
  H      -2.656477     -2.309774      8.536490
  H      -0.604713     -1.073311      8.475543
  H      -0.013861     -2.312267      9.580496
  H       1.521469     -2.860820      7.821778
  H       0.553155     -1.964978      6.643897
  H       0.029729     -4.808222      7.645972
  H       0.164863     -4.256094      5.965323
  H      -2.008324     -5.744796      8.524330
  H      -1.585309     -6.622564      7.073446
  N      -4.516748     -2.788036      4.596188
  N      -4.862082     -1.609010      5.075786
  H      -4.097976     -0.927941      5.087626
  H      -5.364651     -1.655294      5.968548
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.535014105425
  N      -3.122331     -3.616268      2.190030
  C      -3.065498     -4.578378      1.078341
  C      -2.411100     -5.837970      1.598821
  N      -3.162185     -6.255707      2.807984
  C      -4.347107     -7.056952      2.447762
  C      -5.408244     -6.874555      3.505353
  N      -5.635189     -5.443704      3.769398
  Mo     -3.995075     -4.310186      3.843972
  N      -2.752496     -5.017782      5.231790
  C      -1.673232     -5.833506      4.652508
  C      -2.297875     -6.925500      3.807091
  H      -1.033034     -6.287372      5.417392
  H      -1.006491     -5.214644      4.029585
  H      -2.921714     -7.564786      4.446151
  H      -1.543586     -7.553981      3.303378
  H      -6.322145     -7.357453      3.134166
  H      -5.129327     -7.391603      4.442449
  H      -4.731314     -6.676358      1.491026
  H      -4.076583     -8.118733      2.314271
  H      -2.532488     -4.164913      0.214871
  H      -4.083211     -4.798461      0.706777
  H      -1.376362     -5.616037      1.892667
  H      -2.398693     -6.653453      0.856289
  C       0.252402     -1.122512     -3.193044
  C      -0.647756     -0.947042     -1.971679
  C      -1.505776     -2.197601     -1.724802
  N      -2.428243     -2.171812     -0.589866
  C      -3.525730     -1.223194     -0.727043
  C      -4.534733     -1.451624      0.388968
  C      -3.865853     -1.269292      1.749190
  C      -2.652376     -2.202711      1.944724
  C      -1.806599     -1.761767      3.180859
  C      -1.402199     -0.262644      3.237040
  C       0.006927     -0.246105      3.845881
  C       0.650170     -1.511431      3.269852
  C      -0.476438     -2.548249      3.375261
  C      -1.744859     -2.080621      0.692959
  C     -10.780367     -0.737823      6.380388
  C     -10.330924     -2.193354      6.271562
  C      -8.921260     -2.318966      5.696916
  N      -8.539060     -3.692923      5.392981
  C      -8.488495     -4.546039      6.584965
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  C      -7.869157     -6.155310      4.763946
  C      -7.095449     -5.097320      3.929178
  C      -7.685131     -5.018221      2.484478
  C      -9.201842     -4.687681      2.408823
  C      -9.361203     -3.788636      1.175995
  C      -8.080871     -2.947909      1.191932
  C      -6.995272     -3.965204      1.572879
  C      -7.263643     -3.759635      4.689490
  C      -2.356362    -10.245864      9.032218
  C      -2.521891     -8.728332      8.994104
  C      -3.343559     -8.281632      7.774701
  N      -3.600238     -6.850651      7.624650
  C      -4.551211     -6.311485      8.601347
  C      -4.554716     -4.777413      8.525007
  C      -4.150691     -4.302389      7.130660
  C      -2.721374     -4.737739      6.703724
  C      -1.694734     -3.607345      6.984602
  C      -1.782573     -2.896880      8.351403
  C      -0.474010     -2.076155      8.457490
  C       0.489557     -2.690952      7.407991
  C      -0.201687     -3.978934      6.940116
  C      -2.412256     -6.017893      7.520152
  H       0.865901     -0.228925     -3.373494
  H      -0.342345     -1.308682     -4.100466
  H       0.935761     -1.976146     -3.063938
  H      -1.301233     -0.071561     -2.114854
  H      -0.028158     -0.735053     -1.085141
  H      -2.105116     -2.401791     -2.628508
  H      -0.835911     -3.066411     -1.589020
  H      -3.180253     -0.164396     -0.690365
  H      -3.988023     -1.377883     -1.714325
  H      -5.372187     -0.745067      0.285730
  H      -4.953611     -2.465267      0.299370
  H      -3.520076     -0.225658      1.827175
  H      -4.585414     -1.432005      2.561799
  H      -2.432493     -1.968293      4.057616
  H      -1.365110      0.173124      2.227233
  H      -2.120353      0.340359      3.811498
  H       0.561636      0.674315      3.616339
  H      -0.054306     -0.329012      4.944340
  H       0.923182     -1.342700      2.215308
  H       1.562210     -1.817913      3.801370
  H      -0.467921     -2.990084      4.380965
  H      -0.368296     -3.383723      2.670754
  H      -0.969160     -2.861765      0.718194
  H      -1.212212     -1.114957      0.798931
  H     -10.103196     -0.151776      7.020509
  H     -10.806038     -0.255491      5.391480
  H     -11.787353     -0.666934      6.814201
  H     -10.378941     -2.666743      7.264464
  H     -11.018645     -2.754200      5.617768
  H      -8.191115     -1.843046      6.398175
  H      -8.869974     -1.748830      4.754030
  H      -9.516766     -4.741571      6.921821
  H      -7.965923     -4.021685      7.419512
  H      -6.714598     -5.822469      6.551603
  H      -8.221411     -6.686986      6.840784
  H      -7.534732     -7.174634      4.545174
  H      -8.923023     -6.107666      4.458326
  H      -7.533641     -6.016130      2.039922
  H      -9.818140     -5.595700      2.355056
  H      -9.506209     -4.141934      3.314699
  H      -9.392625     -4.397208      0.256542
  H     -10.280417     -3.186386      1.203872
  H      -8.163589     -2.168617      1.969125
  H      -7.873586     -2.439457      0.239888
  H      -6.122800     -3.494671      2.051022
  H      -6.615653     -4.454927      0.663090
  H      -6.431403     -3.659325      5.411770
  H      -7.192578     -2.908725      3.999279
  H      -3.333102    -10.748457      9.102169
  H      -1.752977    -10.566236      9.892679
  H      -1.859243    -10.612078      8.120244
  H      -3.007440     -8.383219      9.920671
  H      -1.531519     -8.244631      8.964456
  H      -2.834266     -8.631424      6.858098
  H      -4.324667     -8.787108      7.798090
  H      -4.316281     -6.628533      9.638503
  H      -5.548324     -6.716278      8.357931
  H      -3.882063     -4.351532      9.281844
  H      -5.560852     -4.399119      8.760598
  H      -4.860538     -4.734801      6.413068
  H      -4.242442     -3.209884      7.065437
  H      -1.879316     -2.847676      6.201626
  H      -1.809674     -3.649756      9.153850
  H      -2.681946     -2.275616      8.458970
  H      -0.652554     -1.011863      8.249046
  H      -0.059334     -2.132617      9.472949
  H       1.498344     -2.868765      7.803954
  H       0.596933     -2.009266      6.549597
  H      -0.008282     -4.795115      7.650718
  H       0.156638     -4.307420      5.956593
  H      -2.015811     -5.706634      8.509291
  H      -1.611424     -6.615427      7.071310
  N      -4.535532     -2.802739      4.566565
  N      -4.895121     -1.625393      5.042419
  H      -4.131083     -0.944549      5.087298
  H      -5.427078     -1.676287      5.918036
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.535155394177
  N      -3.116232     -3.611066      2.193363
  C      -3.047248     -4.574536      1.083750
  C      -2.395185     -5.831937      1.610096
  N      -3.156094     -6.250772      2.812103
  C      -4.339956     -7.048946      2.441400
  C      -5.409800     -6.866201      3.490383
  N      -5.638895     -5.436022      3.756528
  Mo     -3.996114     -4.304457      3.844524
  N      -2.758631     -5.015925      5.236111
  C      -1.677989     -5.834137      4.665422
  C      -2.299343     -6.923930      3.815050
  H      -1.044910     -6.288095      5.436748
  H      -1.002991     -5.217240      4.048461
  H      -2.928168     -7.562493      4.449705
  H      -1.543700     -7.553080      3.314656
  H      -6.320963     -7.346686      3.109312
  H      -5.140736     -7.386536      4.428620
  H      -4.716006     -6.666945      1.481814
  H      -4.071046     -8.111317      2.308685
  H      -2.506559     -4.160686      0.225186
  H      -4.060573     -4.797290      0.702591
  H      -1.363325     -5.608430      1.913068
  H      -2.374784     -6.647418      0.867649
  C       0.255341     -1.129458     -3.195217
  C      -0.648134     -0.950433     -1.976736
  C      -1.501773     -2.202983     -1.724756
  N      -2.424239     -2.175652     -0.589836
  C      -3.525145     -1.231299     -0.730612
  C      -4.531800     -1.456942      0.388033
  C      -3.862601     -1.266425      1.746674
  C      -2.648133     -2.197568      1.944469
  C      -1.802301     -1.752755      3.178269
  C      -1.395259     -0.254022      3.228784
  C       0.016959     -0.237958      3.830688
  C       0.654323     -1.506863      3.256165
  C      -0.473607     -2.540822      3.375122
  C      -1.740998     -2.075350      0.692401
  C     -10.787925     -0.764105      6.422309
  C     -10.333483     -2.217233      6.301208
  C      -8.928453     -2.333814      5.712636
  N      -8.542113     -3.704053      5.398179
  C      -8.471655     -4.561173      6.585418
  C      -7.766072     -5.884481      6.242948
  C      -7.870608     -6.158512      4.746123
  C      -7.101190     -5.095092      3.914907
  C      -7.692708     -5.013437      2.472163
  C      -9.208936     -4.678654      2.399343
  C      -9.369891     -3.783112      1.164397
  C      -8.088026     -2.945231      1.172130
  C      -7.002362     -3.959614      1.563280
  C      -7.274115     -3.759728      4.680536
  C      -2.370355    -10.238641      9.035402
  C      -2.538894     -8.721459      9.001226
  C      -3.356798     -8.271690      7.780785
  N      -3.609012     -6.840417      7.633286
  C      -4.561161     -6.298435      8.606816
  C      -4.554409     -4.764098      8.533783
  C      -4.156568     -4.292399      7.136377
  C      -2.728017     -4.730613      6.707384
  C      -1.692828     -3.607006      6.985251
  C      -1.771962     -2.889742      8.348427
  C      -0.459047     -2.077143      8.444226
  C       0.505687     -2.717448      7.410714
  C      -0.203431     -3.995473      6.940966
  C      -2.420207     -6.009848      7.526165
  H       0.865636     -0.234458     -3.379473
  H      -0.336664     -1.323212     -4.102839
  H       0.941603     -1.979665     -3.059497
  H      -1.304530     -0.078219     -2.126087
  H      -0.031244     -0.731632     -1.090042
  H      -2.100413     -2.413062     -2.627548
  H      -0.828982     -3.068858     -1.584959
  H      -3.182921     -0.171242     -0.700013
  H      -3.988617     -1.392750     -1.716225
  H      -5.372225     -0.754168      0.282657
  H      -4.945949     -2.472925      0.304405
  H      -3.517125     -0.222349      1.819641
  H      -4.581440     -1.424974      2.560266
  H      -2.430135     -1.955101      4.054738
  H      -1.361064      0.178544      2.217466
  H      -2.110223      0.351191      3.804525
  H       0.572381      0.680427      3.594742
  H      -0.038323     -0.316714      4.929567
  H       0.919755     -1.343558      2.198817
  H       1.570041     -1.812424      3.781939
  H      -0.462801     -2.972314      4.385331
  H      -0.369963     -3.383093      2.677949
  H      -0.959581     -2.850679      0.720016
  H      -1.215041     -1.105620      0.794794
  H     -10.107357     -0.178165      7.058805
  H     -10.824625     -0.277281      5.436005
  H     -11.791086     -0.699888      6.865855
  H     -10.370198     -2.697250      7.291232
  H     -11.024344     -2.776532      5.649356
  H      -8.194193     -1.857186      6.409431
  H      -8.889259     -1.758568      4.772232
  H      -9.493961     -4.755313      6.940503
  H      -7.932375     -4.041194      7.412509
  H      -6.704206     -5.847163      6.529556
  H      -8.213369     -6.706259      6.819560
  H      -7.539481     -7.176527      4.516486
  H      -8.926271     -6.106673      4.447653
  H      -7.543748     -6.010317      2.024520
  H      -9.827488     -5.585334      2.347844
  H      -9.510851     -4.131194      3.304812
  H      -9.407896     -4.394051      0.246829
  H     -10.287247     -3.178188      1.194818
  H      -8.169024     -2.157194      1.940267
  H      -7.881579     -2.446787      0.214688
  H      -6.136115     -3.485417      2.048770
  H      -6.611893     -4.449100      0.657894
  H      -6.435536     -3.655169      5.393954
  H      -7.216798     -2.907139      3.990760
  H      -3.346436    -10.743594      9.097079
  H      -1.772228    -10.560274      9.899112
  H      -1.865781    -10.600942      8.126032
  H      -3.029006     -8.380057      9.926918
  H      -1.549554     -8.235236      8.976825
  H      -2.846432     -8.620257      6.864288
  H      -4.339460     -8.774247      7.800678
  H      -4.334551     -6.619459      9.644482
  H      -5.559700     -6.695821      8.357369
  H      -3.872339     -4.344366      9.285829
  H      -5.555735     -4.378785      8.778453
  H      -4.866750     -4.730753      6.422542
  H      -4.249463     -3.200649      7.066251
  H      -1.870040     -2.849632      6.198739
  H      -1.800550     -3.639165      9.154512
  H      -2.666456     -2.261940      8.458012
  H      -0.631814     -1.016348      8.213242
  H      -0.048588     -2.114345      9.462419
  H       1.504888     -2.913295      7.822081
  H       0.639934     -2.043642      6.550226
  H      -0.020975     -4.815910      7.652085
  H       0.150764     -4.329470      5.957261
  H      -2.023603     -5.696556      8.514609
  H      -1.620098     -6.609190      7.077985
  N      -4.534862     -2.797246      4.567748
  N      -4.892240     -1.617911      5.043736
  H      -4.113594     -0.961772      5.156987
  H      -5.481865     -1.671963      5.880785
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.535184799994
  N      -3.110169     -3.621890      2.167805
  C      -3.022138     -4.587664      1.061565
  C      -2.368580     -5.839091      1.598883
  N      -3.141926     -6.258426      2.792548
  C      -4.320590     -7.058207      2.406864
  C      -5.403966     -6.880464      3.442740
  N      -5.636542     -5.453008      3.720161
  Mo     -3.998774     -4.313947      3.814410
  N      -2.767588     -5.012673      5.215888
  C      -1.682902     -5.835915      4.661319
  C      -2.295904     -6.928288      3.807381
  H      -1.058817     -6.284747      5.443483
  H      -0.998194     -5.222804      4.049922
  H      -2.932935     -7.564380      4.436160
  H      -1.535956     -7.559365      3.316643
  H      -6.310305     -7.355080      3.042923
  H      -5.151386     -7.411185      4.379956
  H      -4.686848     -6.675666      1.443502
  H      -4.048762     -8.119970      2.275013
  H      -2.473932     -4.171933      0.208592
  H      -4.029004     -4.818232      0.668695
  H      -1.341441     -5.608908      1.913080
  H      -2.334843     -6.656924      0.859349
  C       0.315822     -1.114408     -3.177129
  C      -0.610459     -0.945086     -1.974340
  C      -1.450061     -2.209160     -1.732951
  N      -2.389768     -2.192414     -0.612124
  C      -3.502888     -1.264964     -0.772922
  C      -4.522087     -1.498273      0.332756
  C      -3.873831     -1.288702      1.698272
  C      -2.652419     -2.205968      1.918770
  C      -1.829784     -1.754763      3.165698
  C      -1.437367     -0.252481      3.231012
  C      -0.032080     -0.227419      3.849614
  C       0.623072     -1.487269      3.274982
  C      -0.497008     -2.531206      3.377459
  C      -1.727369     -2.078767      0.680420
  C     -10.732864     -0.868490      6.623994
  C     -10.287628     -2.318206      6.441780
  C      -8.896745     -2.417164      5.817411
  N      -8.518050     -3.775985      5.449781
  C      -8.415606     -4.667875      6.608153
  C      -7.729561     -5.985432      6.205414
  C      -7.863713     -6.202846      4.701114
  C      -7.097845     -5.117776      3.894957
  C      -7.690077     -4.989686      2.457782
  C      -9.197719     -4.616516      2.396791
  C      -9.339078     -3.697268      1.176772
  C      -8.038279     -2.888494      1.194824
  C      -6.974822     -3.929756      1.576442
  C      -7.266239     -3.804827      4.702453
  C      -2.504817    -10.192801      9.074169
  C      -2.644738     -8.672931      9.031003
  C      -3.454928     -8.214419      7.809058
  N      -3.669349     -6.779459      7.649467
  C      -4.598115     -6.200352      8.623112
  C      -4.564757     -4.668666      8.512026
  C      -4.168635     -4.246521      7.098587
  C      -2.743230     -4.707199      6.682619
  C      -1.692439     -3.595146      6.952283
  C      -1.762735     -2.856938      8.302730
  C      -0.458239     -2.031589      8.358407
  C       0.522722     -2.735918      7.381077
  C      -0.207986     -4.007260      6.922830
  C      -2.459574     -5.982233      7.518669
  H       0.917012     -0.211583     -3.353127
  H      -0.258098     -1.317919     -4.094205
  H       1.010849     -1.955134     -3.027826
  H      -1.276733     -0.082791     -2.136965
  H      -0.011779     -0.715318     -1.078062
  H      -2.032225     -2.428994     -2.644148
  H      -0.767584     -3.065395     -1.581143
  H      -3.176255     -0.199921     -0.744097
  H      -3.950468     -1.438785     -1.763797
  H      -5.371845     -0.809361      0.211686
  H      -4.919990     -2.521166      0.250949
  H      -3.540164     -0.240430      1.766376
  H      -4.601772     -1.446723      2.503487
  H      -2.469560     -1.968322      4.031132
  H      -1.395205      0.188327      2.223596
  H      -2.164776      0.341502      3.802728
  H       0.517444      0.697453      3.625294
  H      -0.098352     -0.314270      4.947537
  H       0.897934     -1.316060      2.221281
  H       1.536317     -1.787319      3.808394
  H      -0.495421     -2.962765      4.387688
  H      -0.377843     -3.371696      2.680585
  H      -0.937435     -2.844658      0.723815
  H      -1.214464     -1.102631      0.786597
  H     -10.034294     -0.307491      7.263403
  H     -10.790213     -0.348205      5.655885
  H     -11.724962     -0.815575      7.093114
  H     -10.302946     -2.833342      7.414459
  H     -10.995191     -2.851721      5.786151
  H      -8.146972     -1.963122      6.513422
  H      -8.878930     -1.810536      4.896303
  H      -9.427136     -4.865499      6.990792
  H      -7.845478     -4.175984      7.432206
  H      -6.662265     -5.970559      6.475719
  H      -8.176386     -6.823324      6.758718
  H      -7.549422     -7.215504      4.428933
  H      -8.923674     -6.128408      4.423594
  H      -7.564979     -5.978073      1.984991
  H      -9.838839     -5.506548      2.330880
  H      -9.483991     -4.078295      3.312783
  H      -9.395110     -4.291790      0.249456
  H     -10.241966     -3.071614      1.220014
  H      -8.102028     -2.105873      1.969658
  H      -7.819351     -2.384712      0.242859
  H      -6.107326     -3.479881      2.082692
  H      -6.579161     -4.407761      0.667169
  H      -6.413807     -3.715735      5.400377
  H      -7.228511     -2.933750      4.034715
  H      -3.490452    -10.679027      9.136291
  H      -1.915126    -10.520591      9.941470
  H      -2.004748    -10.570283      8.168546
  H      -3.127838     -8.316965      9.955040
  H      -1.646426     -8.205448      9.002907
  H      -2.956484     -8.584249      6.894235
  H      -4.450569     -8.690535      7.836162
  H      -4.362800     -6.500096      9.665348
  H      -5.606700     -6.585008      8.394791
  H      -3.868587     -4.242072      9.247072
  H      -5.556531     -4.257832      8.753996
  H      -4.881386     -4.709286      6.402758
  H      -4.256494     -3.157967      6.988824
  H      -1.854009     -2.845294      6.154827
  H      -1.768942     -3.594989      9.120528
  H      -2.661219     -2.236123      8.418484
  H      -0.638798     -0.992875      8.045782
  H      -0.060726     -1.987127      9.381366
  H       1.497990     -2.952028      7.837283
  H       0.714739     -2.094490      6.506850
  H      -0.046092     -4.823689      7.646487
  H       0.147850     -4.360561      5.946227
  H      -2.045859     -5.665133      8.498744
  H      -1.679924     -6.607743      7.070424
  N      -4.552452     -2.806221      4.522061
  N      -4.925036     -1.623216      4.978911
  H      -4.156271     -0.955926      5.093892
  H      -5.535396     -1.669463      5.800371
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.535347302721
  N      -3.117309     -3.613964      2.177405
  C      -3.026743     -4.580927      1.071690
  C      -2.375188     -5.832938      1.609772
  N      -3.145943     -6.252974      2.804191
  C      -4.326109     -7.055449      2.423960
  C      -5.405421     -6.881051      3.466221
  N      -5.644517     -5.452778      3.736803
  Mo     -4.005155     -4.312397      3.824378
  N      -2.763088     -5.006373      5.222155
  C      -1.677817     -5.826335      4.664878
  C      -2.292361     -6.919811      3.814010
  H      -1.048412     -6.271131      5.444413
  H      -0.997201     -5.211721      4.049445
  H      -2.925635     -7.556655      4.445883
  H      -1.534921     -7.549730      3.318319
  H      -6.311286     -7.364169      3.075023
  H      -5.142720     -7.405811      4.404019
  H      -4.700038     -6.672524      1.463590
  H      -4.052547     -8.116339      2.289269
  H      -2.472594     -4.169395      0.220949
  H      -4.031114     -4.811336      0.673278
  H      -1.347236     -5.603151      1.921973
  H      -2.342137     -6.649864      0.868894
  C       0.277595     -1.102718     -3.192698
  C      -0.636343     -0.932170     -1.980466
  C      -1.476677     -2.194336     -1.731824
  N      -2.405824     -2.175810     -0.602266
  C      -3.516526     -1.243317     -0.750704
  C      -4.528240     -1.478751      0.361324
  C      -3.868009     -1.277369      1.721552
  C      -2.649102     -2.200976      1.928950
  C      -1.819435     -1.755460      3.174613
  C      -1.427750     -0.253150      3.244800
  C      -0.018607     -0.228921      3.854689
  C       0.634039     -1.487102      3.272444
  C      -0.485454     -2.532112      3.375951
  C      -1.732517     -2.069650      0.685772
  C     -10.725884     -0.805380      6.556729
  C     -10.313594     -2.264956      6.374983
  C      -8.916669     -2.388490      5.770612
  N      -8.544455     -3.753536      5.421665
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  C      -7.109080     -5.118547      3.895745
  C      -7.700457     -5.010512      2.455655
  C      -9.209339     -4.643558      2.391779
  C      -9.357943     -3.776029      1.136501
  C      -8.069786     -2.948159      1.131026
  C      -6.991190     -3.957552      1.558285
  C      -7.286661     -3.795492      4.685153
  C      -2.465123    -10.209506      9.054522
  C      -2.614514     -8.689916      9.024941
  C      -3.430964     -8.225635      7.809188
  N      -3.648733     -6.791083      7.660589
  C      -4.570714     -6.218468      8.641948
  C      -4.537775     -4.684758      8.537538
  C      -4.153632     -4.248929      7.122896
  C      -2.731813     -4.709897      6.692844
  C      -1.676270     -3.603355      6.970448
  C      -1.739526     -2.882547      8.331309
  C      -0.424791     -2.075537      8.405753
  C       0.546976     -2.759776      7.406414
  C      -0.191761     -4.015907      6.920452
  C      -2.442941     -5.990353      7.523677
  H       0.880028     -0.201499     -3.373411
  H      -0.306302     -1.302871     -4.104350
  H       0.971095     -1.946256     -3.051475
  H      -1.302404     -0.068263     -2.135938
  H      -0.028522     -0.704466     -1.089635
  H      -2.068287     -2.412177     -2.637565
  H      -0.794883     -3.052458     -1.586608
  H      -3.184635     -0.179961     -0.719600
  H      -3.971828     -1.411324     -1.739147
  H      -5.377115     -0.787019      0.250701
  H      -4.926310     -2.501203      0.278211
  H      -3.529489     -0.230627      1.791376
  H      -4.588508     -1.435464      2.533635
  H      -2.457925     -1.973302      4.039951
  H      -1.392822      0.194291      2.239972
  H      -2.152797      0.336607      3.824047
  H       0.528238      0.697253      3.628558
  H      -0.076581     -0.318050      4.952430
  H       0.903343     -1.312024      2.217815
  H       1.550250     -1.788380      3.800285
  H      -0.479592     -2.967487      4.384615
  H      -0.369611     -3.369325      2.674745
  H      -0.942991     -2.836710      0.717314
  H      -1.216409     -1.095014      0.792682
  H     -10.022759     -0.267137      7.210947
  H     -10.752033     -0.279153      5.590216
  H     -11.724538     -0.728205      7.008347
  H     -10.353515     -2.783571      7.345291
  H     -11.024260     -2.780017      5.707897
  H      -8.173042     -1.936221      6.475173
  H      -8.878551     -1.788571      4.845601
  H      -9.467640     -4.821526      6.969647
  H      -7.888245     -4.127799      7.413727
  H      -6.698843     -5.927114      6.497176
  H      -8.211233     -6.783587      6.773542
  H      -7.547716     -7.209970      4.460975
  H      -8.933258     -6.136205      4.418862
  H      -7.573784     -6.004117      1.995270
  H      -9.849333     -5.536524      2.364322
  H      -9.490948     -4.069259      3.286865
  H      -9.400511     -4.408116      0.233624
  H     -10.270419     -3.162655      1.150527
  H      -8.148729     -2.137780      1.875112
  H      -7.856211     -2.477131      0.161200
  H      -6.147651     -3.475138      2.074855
  H      -6.561559     -4.449538      0.672327
  H      -6.439745     -3.699670      5.388184
  H      -7.241876     -2.934753      4.004156
  H      -3.447973    -10.702411      9.112382
  H      -1.873616    -10.541402      9.919230
  H      -1.962980    -10.576681      8.145717
  H      -3.097389     -8.345663      9.953589
  H      -1.618872     -8.216612      8.997163
  H      -2.934256     -8.589401      6.890724
  H      -4.425353     -8.704858      7.836795
  H      -4.323746     -6.518536      9.681715
  H      -5.578771     -6.607999      8.424597
  H      -3.834044     -4.266274      9.269994
  H      -5.525946     -4.274074      8.793618
  H      -4.872386     -4.705321      6.429042
  H      -4.239699     -3.159389      7.023464
  H      -1.843382     -2.840353      6.186054
  H      -1.764216     -3.628020      9.141944
  H      -2.629827     -2.249829      8.447458
  H      -0.594759     -1.025528      8.125987
  H      -0.022410     -2.066058      9.427939
  H       1.521774     -2.993688      7.855357
  H       0.742230     -2.097881      6.548984
  H      -0.023100     -4.852207      7.624102
  H       0.154324     -4.344036      5.931373
  H      -2.027617     -5.675716      8.503628
  H      -1.662832     -6.611170      7.071005
  N      -4.555177     -2.804102      4.530218
  N      -4.923600     -1.620309      4.986076
  H      -4.149317     -0.965091      5.124851
  H      -5.555579     -1.666642      5.791146
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.535420000949
  N      -3.113625     -3.616069      2.170582
  C      -3.022254     -4.585670      1.067095
  C      -2.371430     -5.836816      1.609089
  N      -3.144916     -6.253782      2.802814
  C      -4.323769     -7.055943      2.420856
  C      -5.406054     -6.880789      3.459272
  N      -5.642746     -5.452634      3.729979
  Mo     -4.004564     -4.311679      3.817279
  N      -2.766115     -5.003160      5.220795
  C      -1.681319     -5.826707      4.666606
  C      -2.295940     -6.919939      3.816341
  H      -1.055749     -6.274438      5.447088
  H      -0.998424     -5.214696      4.051971
  H      -2.931999     -7.554841      4.447765
  H      -1.537413     -7.552361      3.324925
  H      -6.311331     -7.361628      3.063986
  H      -5.147646     -7.407103      4.397487
  H      -4.694472     -6.673834      1.459096
  H      -4.050070     -8.116999      2.288141
  H      -2.468303     -4.176262      0.215326
  H      -4.026822     -4.817003      0.669034
  H      -1.344269     -5.606049      1.922856
  H      -2.336905     -6.655435      0.870257
  C       0.298807     -1.107998     -3.192241
  C      -0.620178     -0.936296     -1.984090
  C      -1.463511     -2.197235     -1.739041
  N      -2.395828     -2.178183     -0.612110
  C      -3.503630     -1.243185     -0.762497
  C      -4.517415     -1.476615      0.348095
  C      -3.858843     -1.276402      1.709792
  C      -2.642938     -2.203499      1.920160
  C      -1.811122     -1.753806      3.162974
  C      -1.412498     -0.253080      3.216464
  C      -0.004948     -0.228907      3.829236
  C       0.643587     -1.495379      3.260487
  C      -0.480337     -2.534830      3.370352
  C      -1.725308     -2.075131      0.677312
  C     -10.719119     -0.842310      6.622312
  C     -10.299043     -2.297301      6.423285
  C      -8.906565     -2.407891      5.805873
  N      -8.531783     -3.768354      5.441961
  C      -8.429168     -4.657291      6.602722
  C      -7.742697     -5.974903      6.201838
  C      -7.874989     -6.198499      4.698442
  C      -7.106415     -5.116325      3.892582
  C      -7.697258     -4.995737      2.452853
  C      -9.209095     -4.642664      2.390556
  C      -9.363987     -3.768615      1.140633
  C      -8.085546     -2.925651      1.146565
  C      -6.996499     -3.926254      1.567380
  C      -7.281337     -3.799133      4.692460
  C      -2.491157    -10.202178      9.062340
  C      -2.638866     -8.682496      9.029515
  C      -3.444390     -8.219005      7.805745
  N      -3.662237     -6.784031      7.653962
  C      -4.589813     -6.210252      8.629957
  C      -4.556961     -4.677085      8.523262
  C      -4.160750     -4.242050      7.111709
  C      -2.737956     -4.705242      6.691068
  C      -1.685609     -3.596535      6.971057
  C      -1.755785     -2.874729      8.330906
  C      -0.451185     -2.051577      8.398751
  C       0.532651     -2.743801      7.416058
  C      -0.200165     -4.004786      6.931337
  C      -2.455721     -5.984053      7.526074
  H       0.902934     -0.207463     -3.370448
  H      -0.281303     -1.307783     -4.106353
  H       0.990934     -1.952121     -3.047755
  H      -1.284306     -0.071469     -2.142537
  H      -0.015906     -0.709347     -1.090638
  H      -2.052620     -2.413400     -2.646785
  H      -0.783404     -3.056466     -1.592728
  H      -3.169648     -0.180571     -0.730393
  H      -3.957489     -1.409934     -1.751854
  H      -5.364151     -0.782741      0.235464
  H      -4.918282     -2.497888      0.264697
  H      -3.517331     -0.230491      1.779656
  H      -4.581385     -1.431935      2.520549
  H      -2.449364     -1.960029      4.031376
  H      -1.373360      0.181367      2.206016
  H      -2.135803      0.347515      3.786932
  H       0.546525      0.692630      3.595751
  H      -0.066746     -0.306806      4.927609
  H       0.916468     -1.331318      2.204993
  H       1.556847     -1.795721      3.793803
  H      -0.476545     -2.964477      4.381369
  H      -0.367733     -3.376841      2.674576
  H      -0.938999     -2.845438      0.710000
  H      -1.205566     -1.102533      0.785606
  H     -10.016670     -0.306862      7.279535
  H     -10.753390     -0.305702      5.661831
  H     -11.716092     -0.776479      7.079364
  H     -10.327885     -2.824705      7.389270
  H     -11.012396     -2.810968      5.758153
  H      -8.158675     -1.958298      6.507516
  H      -8.879620     -1.800236      4.885515
  H      -9.440046     -4.852926      6.987841
  H      -7.856670     -4.163607      7.423993
  H      -6.676602     -5.953556      6.473147
  H      -8.186622     -6.813011      6.757382
  H      -7.559210     -7.212228      4.431088
  H      -8.934533     -6.124440      4.418327
  H      -7.561331     -5.982942      1.980684
  H      -9.841289     -5.540929      2.358106
  H      -9.496144     -4.075331      3.288267
  H      -9.394464     -4.395454      0.233559
  H     -10.283865     -3.166381      1.154509
  H      -8.176825     -2.123684      1.898675
  H      -7.874435     -2.443138      0.181849
  H      -6.159898     -3.438387      2.089964
  H      -6.559960     -4.405161      0.677877
  H      -6.427037     -3.702101      5.387424
  H      -7.249860     -2.934014      4.016559
  H      -3.474773    -10.693983      9.115066
  H      -1.905016    -10.533508      9.930804
  H      -1.984354    -10.570780      8.156670
  H      -3.129240     -8.336616      9.953442
  H      -1.642612     -8.210194      9.009957
  H      -2.938638     -8.582240      6.892147
  H      -4.438108     -8.700103      7.824045
  H      -4.348278     -6.509371      9.671298
  H      -5.597052     -6.599734      8.408365
  H      -3.861290     -4.256668      9.261945
  H      -5.548515     -4.268116      8.768338
  H      -4.875749     -4.696440      6.412844
  H      -4.244356     -3.152202      7.011597
  H      -1.850384     -2.834752      6.184987
  H      -1.767340     -3.620177      9.141630
  H      -2.653549     -2.252875      8.449341
  H      -0.632249     -1.009780      8.096269
  H      -0.055304     -2.016738      9.422756
  H       1.501691     -2.975135      7.878473
  H       0.738556     -2.087368      6.557171
  H      -0.033244     -4.835949      7.640166
  H       0.152641     -4.336591      5.946164
  H      -2.046542     -5.668411      8.508489
  H      -1.673496     -6.607094      7.079991
  N      -4.559470     -2.800885      4.518675
  N      -4.931232     -1.616656      4.968358
  H      -4.156689     -0.961090      5.104436
  H      -5.558327     -1.662512      5.778357
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.535477846670
  N      -3.111039     -3.618706      2.171187
  C      -3.015037     -4.587805      1.067541
  C      -2.367851     -5.840696      1.610569
  N      -3.144930     -6.258263      2.801456
  C      -4.323737     -7.057516      2.415711
  C      -5.406299     -6.883584      3.453530
  N      -5.641607     -5.456217      3.727866
  Mo     -4.004867     -4.315448      3.815775
  N      -2.768757     -5.008222      5.220264
  C      -1.685381     -5.835493      4.668505
  C      -2.300725     -6.927271      3.817019
  H      -1.063968     -6.285329      5.451061
  H      -0.999276     -5.225625      4.055984
  H      -2.940238     -7.560893      4.446396
  H      -1.542453     -7.561794      3.327572
  H      -6.312122     -7.361637      3.056464
  H      -5.149494     -7.412504      4.390576
  H      -4.692109     -6.672174      1.454490
  H      -4.050831     -8.118527      2.280755
  H      -2.456858     -4.178297      0.218762
  H      -4.017936     -4.817281      0.664287
  H      -1.341452     -5.611626      1.927666
  H      -2.332093     -6.658337      0.870794
  C       0.301057     -1.102221     -3.182379
  C      -0.623124     -0.933131     -1.978076
  C      -1.459997     -2.198271     -1.732940
  N      -2.395728     -2.182161     -0.609050
  C      -3.507505     -1.252993     -0.765139
  C      -4.523075     -1.486818      0.343883
  C      -3.868039     -1.281360      1.706985
  C      -2.648916     -2.203289      1.921483
  C      -1.821839     -1.753301      3.167427
  C      -1.427176     -0.251943      3.225152
  C      -0.023758     -0.226030      3.846717
  C       0.631870     -1.488467      3.277368
  C      -0.489532     -2.531559      3.375454
  C      -1.729001     -2.072378      0.681424
  C     -10.712338     -0.852259      6.643271
  C     -10.293413     -2.305888      6.432310
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  N      -8.526151     -3.773065      5.446975
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  C      -7.871007     -6.201230      4.699297
  C      -7.104058     -5.118058      3.893944
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  C      -9.201761     -4.626174      2.391536
  C      -9.346522     -3.772783      1.126559
  C      -8.064271     -2.935000      1.128415
  C      -6.981384     -3.933338      1.569452
  C      -7.277353     -3.801593      4.695116
  C      -2.520478    -10.205317      9.044763
  C      -2.652594     -8.684199      9.019594
  C      -3.467743     -8.207698      7.806985
  N      -3.672244     -6.769848      7.661452
  C      -4.582498     -6.187000      8.648518
  C      -4.546968     -4.655408      8.527536
  C      -4.155975     -4.235174      7.110626
  C      -2.736518     -4.703988      6.688313
  C      -1.682008     -3.595695      6.958732
  C      -1.749879     -2.863292      8.313560
  C      -0.443455     -2.042996      8.375782
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  C      -0.197644     -4.005547      6.918324
  C      -2.458735     -5.982122      7.524765
  H       0.900106     -0.198539     -3.361091
  H      -0.274462     -1.308227     -4.097889
  H       0.998078     -1.941391     -3.033292
  H      -1.291590     -0.072538     -2.140853
  H      -0.023482     -0.700401     -1.083048
  H      -2.044817     -2.419991     -2.642041
  H      -0.775463     -3.053198     -1.582676
  H      -3.178674     -0.188759     -0.735917
  H      -3.957599     -1.425228     -1.755201
  H      -5.371142     -0.795305      0.227605
  H      -4.921901     -2.508982      0.261258
  H      -3.529837     -0.234205      1.774138
  H      -4.591041     -1.436326      2.516984
  H      -2.460809     -1.963081      4.034465
  H      -1.383114      0.184092      2.215707
  H      -2.155296      0.346315      3.791884
  H       0.526567      0.697766      3.620075
  H      -0.092605     -0.308144      4.944691
  H       0.911475     -1.319554      2.224492
  H       1.542159     -1.788296      3.815716
  H      -0.487896     -2.968566      4.383114
  H      -0.371533     -3.368176      2.674124
  H      -0.937733     -2.837513      0.717684
  H      -1.215363     -1.096561      0.789104
  H     -10.012091     -0.324353      7.308684
  H     -10.742184     -0.306247      5.688092
  H     -11.710976     -0.789141      7.096770
  H     -10.323825     -2.840695      7.394156
  H     -11.007300     -2.813999      5.763718
  H      -8.152987     -1.966545      6.518284
  H      -8.873475     -1.803212      4.896496
  H      -9.432409     -4.862198      6.990997
  H      -7.850330     -4.171538      7.428091
  H      -6.666550     -5.956304      6.470020
  H      -8.174044     -6.820142      6.757848
  H      -7.557227     -7.214661      4.429054
  H      -8.931187     -6.125518      4.422759
  H      -7.568949     -5.983235      1.984827
  H      -9.844767     -5.517082      2.378300
  H      -9.479755     -4.037789      3.278613
  H      -9.372698     -4.414940      0.230162
  H     -10.264116     -3.167096      1.123813
  H      -8.157168     -2.123424      1.869983
  H      -7.844540     -2.465425      0.159296
  H      -6.152061     -3.440713      2.098836
  H      -6.533890     -4.420261      0.690108
  H      -6.420948     -3.703112      5.387830
  H      -7.250477     -2.936277      4.019109
  H      -3.508271    -10.687064      9.108381
  H      -1.926728    -10.546435      9.904031
  H      -2.029702    -10.575610      8.131075
  H      -3.127757     -8.337031      9.950728
  H      -1.651766     -8.222452      8.989549
  H      -2.976690     -8.573468      6.886582
  H      -4.465802     -8.679163      7.835591
  H      -4.324602     -6.477582      9.688445
  H      -5.594601     -6.575140      8.446787
  H      -3.847976     -4.229712      9.259738
  H      -5.537113     -4.242634      8.771476
  H      -4.875715     -4.694441      6.419739
  H      -4.238326     -3.146135      7.000328
  H      -1.847187     -2.838895      6.168118
  H      -1.764657     -3.601755      9.130230
  H      -2.645981     -2.237922      8.425685
  H      -0.622370     -1.003877      8.063406
  H      -0.048412     -1.999449      9.399646
  H       1.505030     -2.980786      7.867419
  H       0.753856     -2.092892      6.539465
  H      -0.030743     -4.835191      7.628978
  H       0.152606     -4.339687      5.933292
  H      -2.039573     -5.667595      8.503320
  H      -1.685576     -6.613747      7.074429
  N      -4.558978     -2.804660      4.518930
  N      -4.929489     -1.619569      4.968548
  H      -4.154513     -0.963728      5.099081
  H      -5.553303     -1.664834      5.781076
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.535526369835
  N      -3.103853     -3.619339      2.155474
  C      -2.994810     -4.589471      1.053936
  C      -2.349626     -5.839750      1.605160
  N      -3.135931     -6.257153      2.790040
  C      -4.310196     -7.058132      2.394165
  C      -5.402101     -6.888730      3.422657
  N      -5.639723     -5.463250      3.703979
  Mo     -4.007464     -4.317135      3.794723
  N      -2.777254     -5.001270      5.209328
  C      -1.689931     -5.829764      4.666432
  C      -2.299097     -6.923887      3.813406
  H      -1.073819     -6.278021      5.454085
  H      -0.999971     -5.221002      4.056976
  H      -2.943241     -7.556249      4.439207
  H      -1.537104     -7.559545      3.331114
  H      -6.304186     -7.363301      3.013184
  H      -5.155516     -7.424360      4.358706
  H      -4.671431     -6.672403      1.430350
  H      -4.033900     -8.118452      2.260098
  H      -2.429074     -4.180766      0.209868
  H      -3.992915     -4.822309      0.640852
  H      -1.326605     -5.607283      1.930692
  H      -2.305385     -6.658438      0.867005
  C       0.327860     -1.099565     -3.180931
  C      -0.603984     -0.931486     -1.982442
  C      -1.436448     -2.199806     -1.738518
  N      -2.377021     -2.185775     -0.618593
  C      -3.491730     -1.260924     -0.780737
  C      -4.510284     -1.494994      0.325640
  C      -3.859650     -1.283502      1.690041
  C      -2.640665     -2.204015      1.910233
  C      -1.820550     -1.758413      3.163119
  C      -1.431384     -0.256287      3.234464
  C      -0.033871     -0.231045      3.869076
  C       0.631437     -1.485922      3.294050
  C      -0.486846     -2.534118      3.372316
  C      -1.715779     -2.071968      0.674382
  C     -10.678872     -0.908803      6.748931
  C     -10.268805     -2.359021      6.500699
  C      -8.882471     -2.457877      5.867663
  N      -8.510748     -3.810426      5.474288
  C      -8.390106     -4.719347      6.618313
  C      -7.705035     -6.027262      6.184523
  C      -7.861959     -6.223061      4.680178
  C      -7.101670     -5.128215      3.885117
  C      -7.702640     -4.982069      2.454736
  C      -9.206682     -4.603107      2.406216
  C      -9.357303     -3.769400      1.129430
  C      -8.077115     -2.928151      1.119054
  C      -6.989240     -3.915255      1.574965
  C      -7.271831     -3.823197      4.706641
  C      -2.593946    -10.179905      9.055305
  C      -2.709750     -8.657479      9.029172
  C      -3.522743     -8.173540      7.818001
  N      -3.707781     -6.733617      7.668130
  C      -4.602435     -6.132098      8.657764
  C      -4.556856     -4.602063      8.515351
  C      -4.163823     -4.204804      7.092564
  C      -2.747790     -4.687928      6.675699
  C      -1.685476     -3.586299      6.941282
  C      -1.748548     -2.845554      8.291712
  C      -0.443342     -2.024302      8.339305
  C       0.545732     -2.755099      7.389296
  C      -0.204416     -4.008008      6.905696
  C      -2.483996     -5.963634      7.520973
  H       0.923399     -0.193432     -3.359056
  H      -0.241403     -1.311289     -4.099073
  H       1.028264     -1.934737     -3.025278
  H      -1.275460     -0.074431     -2.151446
  H      -0.010633     -0.693511     -1.084585
  H      -2.016233     -2.425834     -2.649802
  H      -0.748745     -3.051416     -1.583797
  H      -3.166805     -0.195433     -0.753095
  H      -3.937608     -1.437260     -1.771980
  H      -5.360100     -0.806404      0.204660
  H      -4.905658     -2.518879      0.244912
  H      -3.522035     -0.236034      1.753926
  H      -4.584483     -1.435454      2.498931
  H      -2.462470     -1.976801      4.025847
  H      -1.379655      0.187031      2.228669
  H      -2.166385      0.335922      3.798740
  H       0.515276      0.696688      3.655959
  H      -0.112966     -0.323471      4.965673
  H       0.920141     -1.306225      2.245419
  H       1.537846     -1.787406      3.838009
  H      -0.490536     -2.982664      4.374816
  H      -0.360851     -3.362389      2.662494
  H      -0.922222     -2.834604      0.714524
  H      -1.205415     -1.094635      0.782935
  H      -9.970959     -0.401111      7.421979
  H     -10.712897     -0.339665      5.807454
  H     -11.673856     -0.851423      7.211194
  H     -10.292376     -2.915300      7.450533
  H     -10.991289     -2.849360      5.828106
  H      -8.128117     -2.021490      6.571025
  H      -8.864618     -1.832422      4.959090
  H      -9.395275     -4.924502      7.012877
  H      -7.808938     -4.237870      7.440427
  H      -6.633888     -6.004304      6.438852
  H      -8.135810     -6.877053      6.732439
  H      -7.556260     -7.232819      4.388454
  H      -8.925154     -6.138241      4.418456
  H      -7.589335     -5.966211      1.969557
  H      -9.858581     -5.487494      2.417576
  H      -9.467485     -3.995834      3.285982
  H      -9.382125     -4.425608      0.243131
  H     -10.276665     -3.166517      1.118474
  H      -8.173424     -2.106911      1.849483
  H      -7.858784     -2.471034      0.143689
  H      -6.175102     -3.410558      2.116317
  H      -6.522510     -4.398373      0.703841
  H      -6.406988     -3.728285      5.388970
  H      -7.260336     -2.949437      4.040780
  H      -3.586659    -10.651091      9.121998
  H      -2.001623    -10.526781      9.913243
  H      -2.109788    -10.556193      8.140489
  H      -3.178783     -8.304509      9.961230
  H      -1.704064     -8.206580      8.995765
  H      -3.039444     -8.548571      6.897220
  H      -4.526714     -8.632027      7.851414
  H      -4.334272     -6.410283      9.698602
  H      -5.619479     -6.515598      8.473010
  H      -3.855178     -4.170895      9.241666
  H      -5.544561     -4.179593      8.752581
  H      -4.887061     -4.670680      6.410044
  H      -4.240549     -3.117134      6.965931
  H      -1.844251     -2.831948      6.146995
  H      -1.758232     -3.578956      9.113292
  H      -2.644325     -2.219755      8.403998
  H      -0.622436     -0.996362      7.991544
  H      -0.055226     -1.946554      9.363713
  H       1.495471     -3.006212      7.880417
  H       0.792963     -2.113948      6.529546
  H      -0.046448     -4.838962      7.619117
  H       0.144888     -4.346031      5.921433
  H      -2.057326     -5.647193      8.495730
  H      -1.721151     -6.609264      7.072679
  N      -4.571408     -2.806834      4.488426
  N      -4.950492     -1.620150      4.926498
  H      -4.176945     -0.964712      5.067076
  H      -5.584119     -1.664242      5.731569
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.535567498833
  N      -3.099163     -3.617997      2.152185
  C      -2.983778     -4.588900      1.051972
  C      -2.341217     -5.838668      1.607304
  N      -3.133415     -6.256561      2.787720
  C      -4.306673     -7.056181      2.385502
  C      -5.402367     -6.889371      3.410411
  N      -5.639251     -5.464897      3.695046
  Mo     -4.008010     -4.317916      3.788796
  N      -2.780150     -4.999994      5.207471
  C      -1.693328     -5.832805      4.670028
  C      -2.301784     -6.925116      3.814091
  H      -1.083492     -6.283048      5.461482
  H      -0.997741     -5.226749      4.064008
  H      -2.950055     -7.556191      4.436702
  H      -1.539633     -7.562499      3.334502
  H      -6.303744     -7.361026      2.995465
  H      -5.160433     -7.428666      4.345559
  H      -4.664422     -6.667997      1.421285
  H      -4.030264     -8.116295      2.249694
  H      -2.412712     -4.182268      0.210816
  H      -3.979352     -4.822010      0.633138
  H      -1.320097     -5.605371      1.938373
  H      -2.292246     -6.657188      0.869168
  C       0.319981     -1.078814     -3.186236
  C      -0.611485     -0.915067     -1.986914
  C      -1.436908     -2.187684     -1.741557
  N      -2.376358     -2.178411     -0.620580
  C      -3.495027     -1.257942     -0.781123
  C      -4.510900     -1.495846      0.326737
  C      -3.858142     -1.282399      1.689496
  C      -2.638163     -2.201365      1.907793
  C      -1.818791     -1.757860      3.161651
  C      -1.428291     -0.256387      3.236799
  C      -0.032614     -0.234841      3.875798
  C       0.633017     -1.487641      3.297026
  C      -0.486023     -2.535405      3.370271
  C      -1.714371     -2.063258      0.672005
  C     -10.658014     -0.935689      6.810106
  C     -10.257020     -2.383775      6.536415
  C      -8.878345     -2.477758      5.886907
  N      -8.507120     -3.826862      5.482278
  C      -8.371014     -4.740866      6.620732
  C      -7.687109     -6.044890      6.173089
  C      -7.857531     -6.230676      4.668991
  C      -7.101905     -5.130970      3.877100
  C      -7.704615     -4.982634      2.448342
  C      -9.204399     -4.591152      2.399193
  C      -9.351901     -3.796313      1.098178
  C      -8.071953     -2.955047      1.069751
  C      -6.983688     -3.925866      1.561741
  C      -7.275538     -3.828945      4.703311
  C      -2.644075    -10.165648      9.069006
  C      -2.748476     -8.642428      9.042375
  C      -3.557916     -8.153464      7.831010
  N      -3.728447     -6.712592      7.677090
  C      -4.612787     -6.097833      8.667104
  C      -4.556171     -4.568285      8.514247
  C      -4.159147     -4.182168      7.089309
  C      -2.748308     -4.680397      6.673325
  C      -1.676235     -3.587389      6.936836
  C      -1.734224     -2.842581      8.285357
  C      -0.425702     -2.027758      8.326934
  C       0.564478     -2.777673      7.392971
  C      -0.198487     -4.021160      6.902999
  C      -2.496818     -5.956014      7.523318
  H       0.910293     -0.169525     -3.365770
  H      -0.249030     -1.294402     -4.103653
  H       1.025219     -1.909931     -3.030785
  H      -1.287636     -0.061645     -2.155643
  H      -0.018577     -0.673467     -1.089745
  H      -2.016345     -2.417233     -2.652202
  H      -0.744503     -3.035602     -1.587279
  H      -3.174187     -0.191182     -0.753835
  H      -3.941508     -1.435902     -1.771783
  H      -5.363217     -0.809942      0.207616
  H      -4.902386     -2.521218      0.246406
  H      -3.520298     -0.234816      1.750868
  H      -4.581196     -1.432280      2.499873
  H      -2.461829     -1.977374      4.023408
  H      -1.372985      0.188812      2.231997
  H      -2.164309      0.335672      3.799861
  H       0.518095      0.693333      3.668562
  H      -0.115026     -0.332582      4.971695
  H       0.923119     -1.304142      2.249436
  H       1.538642     -1.791558      3.841004
  H      -0.491059     -2.987503      4.370990
  H      -0.359472     -3.361431      2.657950
  H      -0.916594     -2.821496      0.709910
  H      -1.208388     -1.083547      0.781739
  H      -9.940328     -0.441789      7.483116
  H     -10.699696     -0.351979      5.877849
  H     -11.647653     -0.880579      7.283999
  H     -10.272062     -2.953179      7.478655
  H     -10.988873     -2.862414      5.865510
  H      -8.117318     -2.043262      6.584553
  H      -8.871838     -1.847256      4.981641
  H      -9.371348     -4.950414      7.025167
  H      -7.782091     -4.261592      7.438532
  H      -6.613632     -6.020623      6.418054
  H      -8.111025     -6.898844      6.719859
  H      -7.556240     -7.238710      4.366501
  H      -8.922665     -6.141969      4.416717
  H      -7.602535     -5.969085      1.965276
  H      -9.866142     -5.467073      2.443845
  H      -9.453232     -3.952196      3.259850
  H      -9.372300     -4.479237      0.232113
  H     -10.271449     -3.194606      1.065254
  H      -8.173907     -2.113495      1.775719
  H      -7.848943     -2.525611      0.082982
  H      -6.186452     -3.402425      2.110261
  H      -6.494662     -4.419874      0.709335
  H      -6.405773     -3.727984      5.377632
  H      -7.278035     -2.953872      4.038505
  H      -3.640257    -10.629668      9.134944
  H      -2.055190    -10.516769      9.927606
  H      -2.161856    -10.545931      8.154808
  H      -3.214785     -8.285588      9.974386
  H      -1.739376     -8.199220      9.008220
  H      -3.078965     -8.535729      6.910866
  H      -4.566236     -8.602141      7.866631
  H      -4.339509     -6.370456      9.708053
  H      -5.633461     -6.475593      8.491972
  H      -3.852570     -4.137880      9.239153
  H      -5.541286     -4.137081      8.747018
  H      -4.887335     -4.645204      6.410339
  H      -4.226432     -3.094591      6.956706
  H      -1.828790     -2.832683      6.141777
  H      -1.746901     -3.572903      9.109914
  H      -2.626612     -2.211739      8.395826
  H      -0.599502     -1.005320      7.960361
  H      -0.041967     -1.933709      9.351622
  H       1.501469     -3.044621      7.900063
  H       0.837583     -2.142109      6.537083
  H      -0.048132     -4.856128      7.615715
  H       0.148561     -4.359318      5.917845
  H      -2.065551     -5.639704      8.496107
  H      -1.741225     -6.611401      7.076853
  N      -4.573518     -2.809134      4.482912
  N      -4.954712     -1.622332      4.918779
  H      -4.183160     -0.966609      5.067256
  H      -5.603452     -1.664840      5.711589
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.535596516482
  N      -3.099150     -3.616663      2.154764
  C      -2.980911     -4.587495      1.055140
  C      -2.339062     -5.836616      1.612174
  N      -3.134963     -6.254472      2.790063
  C      -4.307665     -7.052743      2.383678
  C      -5.405948     -6.887025      3.405643
  N      -5.640871     -5.463124      3.693382
  Mo     -4.009578     -4.316181      3.791131
  N      -2.780934     -4.997973      5.210709
  C      -1.696558     -5.834288      4.673927
  C      -2.306253     -6.925092      3.817189
  H      -1.089515     -6.286395      5.466484
  H      -0.998084     -5.230491      4.068985
  H      -2.956598     -7.555000      4.438785
  H      -1.544716     -7.563826      3.338536
  H      -6.307013     -7.355536      2.986289
  H      -5.168156     -7.429625      4.339947
  H      -4.662452     -6.663120      1.418951
  H      -4.031802     -8.112869      2.246879
  H      -2.408298     -4.180797      0.214969
  H      -3.975695     -4.820915      0.634588
  H      -1.319204     -5.602616      1.946613
  H      -2.287341     -6.655299      0.874340
  C       0.312075     -1.070412     -3.187505
  C      -0.616152     -0.908490     -1.985417
  C      -1.440941     -2.181491     -1.739965
  N      -2.378535     -2.173415     -0.617388
  C      -3.496139     -1.251192     -0.774784
  C      -4.510413     -1.489416      0.334258
  C      -3.855341     -1.279212      1.696285
  C      -2.636597     -2.200128      1.911593
  C      -1.815630     -1.758626      3.164606
  C      -1.420894     -0.258326      3.239827
  C      -0.025945     -0.241398      3.880650
  C       0.636573     -1.495028      3.300480
  C      -0.485081     -2.539984      3.374057
  C      -1.714364     -2.060911      0.674373
  C     -10.672512     -0.942336      6.804409
  C     -10.267574     -2.389421      6.531518
  C      -8.889868     -2.480546      5.879693
  N      -8.515181     -3.829090      5.475642
  C      -8.378401     -4.742647      6.614416
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  C      -7.860288     -6.231085      4.663698
  C      -7.104667     -5.130037      3.873722
  C      -7.706930     -4.982316      2.445105
  C      -9.207510     -4.596565      2.393777
  C      -9.358173     -3.814600      1.085497
  C      -8.082654     -2.966656      1.050648
  C      -6.988802     -3.924430      1.557764
  C      -7.281263     -3.828856      4.700352
  C      -2.649890    -10.162825      9.070179
  C      -2.749224     -8.639249      9.044460
  C      -3.563375     -8.147598      7.837515
  N      -3.729017     -6.706226      7.683638
  C      -4.605901     -6.087886      8.677930
  C      -4.543653     -4.558116      8.524642
  C      -4.149338     -4.172045      7.098590
  C      -2.742920     -4.677665      6.677082
  C      -1.663325     -3.590232      6.935658
  C      -1.714263     -2.839546      8.280952
  C      -0.404148     -2.027491      8.310760
  C       0.584811     -2.794896      7.389629
  C      -0.188122     -4.033700      6.902174
  C      -2.494941     -5.954119      7.526822
  H       0.901769     -0.160749     -3.367352
  H      -0.259372     -1.284725     -4.103736
  H       1.017892     -1.901648     -3.035255
  H      -1.292665     -0.054732     -2.151041
  H      -0.020803     -0.668349     -1.089467
  H      -2.021826     -2.410162     -2.649941
  H      -0.748210     -3.029508     -1.587678
  H      -3.173874     -0.184867     -0.746088
  H      -3.944526     -1.426743     -1.765032
  H      -5.361952     -0.802085      0.217499
  H      -4.903363     -2.514078      0.252981
  H      -3.515071     -0.232358      1.758742
  H      -4.578257     -1.428443      2.506880
  H      -2.459180     -1.975766      4.026723
  H      -1.362631      0.185827      2.234668
  H      -2.155851      0.336183      3.801617
  H       0.527858      0.685574      3.676127
  H      -0.110291     -0.341300      4.976208
  H       0.926189     -1.311290      2.252772
  H       1.541977     -1.801687      3.843398
  H      -0.491381     -2.991669      4.374988
  H      -0.360290     -3.366900      2.662469
  H      -0.917279     -2.819947      0.709740
  H      -1.207020     -1.081862      0.784950
  H      -9.954538     -0.444905      7.474545
  H     -10.719712     -0.359607      5.871762
  H     -11.660725     -0.890237      7.281734
  H     -10.279423     -2.957372      7.474709
  H     -10.998996     -2.871284      5.862418
  H      -8.128763     -2.042781      6.575210
  H      -8.886625     -1.851460      4.973383
  H      -9.379021     -4.954212      7.017206
  H      -7.791721     -4.262020      7.432957
  H      -6.618477     -6.020903      6.413181
  H      -8.115138     -6.899954      6.714667
  H      -7.558813     -7.238496      4.359163
  H      -8.925186     -6.142455      4.410286
  H      -7.602280     -5.968199      1.961198
  H      -9.866895     -5.473610      2.449150
  H      -9.457937     -3.949296      3.247760
  H      -9.373648     -4.506077      0.226126
  H     -10.280731     -3.218032      1.045696
  H      -8.191833     -2.118239      1.746929
  H      -7.859380     -2.546769      0.059886
  H      -6.202259     -3.388174      2.109522
  H      -6.486836     -4.418622      0.713140
  H      -6.414335     -3.728134      5.377896
  H      -7.281215     -2.952327      4.036845
  H      -3.647214    -10.623663      9.141302
  H      -2.057576    -10.516148      9.925565
  H      -2.173590    -10.544381      8.153395
  H      -3.209412     -8.280758      9.978924
  H      -1.738820     -8.199412      9.005092
  H      -3.091489     -8.532149      6.914626
  H      -4.573458     -8.591711      7.879403
  H      -4.328448     -6.361925      9.717371
  H      -5.628731     -6.461839      8.508508
  H      -3.836353     -4.130656      9.247703
  H      -5.526467     -4.123005      8.760276
  H      -4.882244     -4.629904      6.421358
  H      -4.211119     -3.083890      6.968165
  H      -1.812521     -2.837624      6.138061
  H      -1.723509     -3.566239      9.108913
  H      -2.604741     -2.206372      8.393173
  H      -0.575794     -1.011047      7.926624
  H      -0.020974     -1.917017      9.334034
  H       1.514049     -3.069819      7.906632
  H       0.873776     -2.168135      6.532539
  H      -0.042903     -4.868135      7.617347
  H       0.155815     -4.376921      5.917576
  H      -2.061950     -5.638932      8.499260
  H      -1.742084     -6.612648      7.080308
  N      -4.575040     -2.807881      4.486702
  N      -4.956027     -1.621068      4.922606
  H      -4.182814     -0.970786      5.085901
  H      -5.615196     -1.664176      5.706644
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.535616615069
  N      -3.094731     -3.614705      2.150528
  C      -2.967236     -4.585442      1.052291
  C      -2.325070     -5.832156      1.614403
  N      -3.129085     -6.251309      2.786491
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  C      -5.403543     -6.888341      3.384975
  N      -5.637341     -5.466144      3.681182
  Mo     -4.008369     -4.315931      3.784885
  N      -2.782489     -4.993424      5.209819
  C      -1.699524     -5.835531      4.679175
  C      -2.308153     -6.923943      3.818516
  H      -1.100280     -6.290629      5.475989
  H      -0.993656     -5.235513      4.078941
  H      -2.964200     -7.551658      4.436388
  H      -1.545719     -7.565020      3.344540
  H      -6.302588     -7.351085      2.954933
  H      -5.174795     -7.438995      4.316827
  H      -4.647018     -6.658047      1.403795
  H      -4.020675     -8.109044      2.231720
  H      -2.390970     -4.177686      0.215069
  H      -3.959170     -4.821758      0.626662
  H      -1.308671     -5.594521      1.956559
  H      -2.265328     -6.651437      0.877769
  C       0.299286     -1.060547     -3.198508
  C      -0.623643     -0.900650     -1.992015
  C      -1.446319     -2.174596     -1.744376
  N      -2.380475     -2.167538     -0.618910
  C      -3.497260     -1.243632     -0.772352
  C      -4.508246     -1.480704      0.339762
  C      -3.848659     -1.274157      1.700045
  C      -2.631282     -2.197874      1.910527
  C      -1.806557     -1.761416      3.162020
  C      -1.409903     -0.262045      3.242076
  C      -0.014704     -0.250338      3.882721
  C       0.646061     -1.500171      3.292847
  C      -0.475842     -2.544948      3.364381
  C      -1.712381     -2.055455      0.670924
  C     -10.668145     -0.980867      6.844858
  C     -10.256886     -2.424857      6.565406
  C      -8.884983     -2.507027      5.900486
  N      -8.508214     -3.851685      5.484628
  C      -8.360064     -4.772647      6.616290
  C      -7.675911     -6.072730      6.155636
  C      -7.854859     -6.244139      4.650930
  C      -7.101944     -5.136826      3.866726
  C      -7.706645     -4.980672      2.440819
  C      -9.205520     -4.591509      2.391705
  C      -9.357263     -3.820685      1.076984
  C      -8.081389     -2.973135      1.033590
  C      -6.986461     -3.923161      1.555309
  C      -7.278493     -3.841593      4.702281
  C      -2.705459    -10.143776      9.088430
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  C      -3.598557     -8.125357      7.846454
  N      -3.750758     -6.683159      7.686086
  C      -4.622856     -6.053166      8.677446
  C      -4.543424     -4.524232      8.521390
  C      -4.143873     -4.146177      7.094599
  C      -2.742880     -4.667513      6.675387
  C      -1.653638     -3.588473      6.932005
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  C      -0.390300     -2.021505      8.293104
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  C      -0.181585     -4.044680      6.905080
  C      -2.508835     -5.943371      7.529437
  H       0.887320     -0.150102     -3.380055
  H      -0.276147     -1.274317     -4.112406
  H       1.006569     -1.891333     -3.050466
  H      -1.301523     -0.047227     -2.153840
  H      -0.024430     -0.661027     -1.098479
  H      -2.029827     -2.403414     -2.652676
  H      -0.752399     -3.022055     -1.594481
  H      -3.173267     -0.177810     -0.743762
  H      -3.949218     -1.417665     -1.761283
  H      -5.358661     -0.791349      0.226491
  H      -4.904099     -2.504145      0.258883
  H      -3.505101     -0.228288      1.763504
  H      -4.570704     -1.422444      2.511427
  H      -2.447828     -1.981010      4.025556
  H      -1.350185      0.184175      2.237805
  H      -2.143917      0.331896      3.805570
  H       0.540023      0.677703      3.685533
  H      -0.098840     -0.359461      4.977438
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  H       1.553369     -1.810562      3.830570
  H      -0.479344     -3.001328      4.363225
  H      -0.353018     -3.368902      2.648987
  H      -0.913800     -2.813032      0.703085
  H      -1.206491     -1.075501      0.781496
  H      -9.945945     -0.479113      7.507251
  H     -10.731007     -0.396726      5.913982
  H     -11.650877     -0.936529      7.334288
  H     -10.256616     -2.993917      7.508050
  H     -10.991387     -2.910197      5.902183
  H      -8.119124     -2.069889      6.591259
  H      -8.892287     -1.873070      4.997467
  H      -9.357164     -4.988533      7.025523
  H      -7.767455     -4.296535      7.433146
  H      -6.601035     -6.051632      6.394211
  H      -8.097167     -6.930250      6.698897
  H      -7.559031     -7.248882      4.332459
  H      -8.921150     -6.149868      4.405249
  H      -7.606796     -5.964669      1.951655
  H      -9.867903     -5.465373      2.459176
  H      -9.451733     -3.935008      3.239919
  H      -9.373150     -4.520258      0.224212
  H     -10.279472     -3.224029      1.032250
  H      -8.191797     -2.117086      1.719780
  H      -7.856455     -2.564822      0.038389
  H      -6.209690     -3.377793      2.112220
  H      -6.471541     -4.417640      0.718859
  H      -6.408751     -3.742514      5.376390
  H      -7.283517     -2.960021      4.044777
  H      -3.706843    -10.595836      9.159060
  H      -2.117994    -10.499067      9.946415
  H      -2.230170    -10.532595      8.174159
  H      -3.250578     -8.253131      9.988893
  H      -1.777050     -8.188634      9.018446
  H      -3.128553     -8.517776      6.925856
  H      -4.612980     -8.559463      7.888213
  H      -4.350594     -6.329301      9.717637
  H      -5.649565     -6.415610      8.505895
  H      -3.832283     -4.102926      9.244389
  H      -5.521699     -4.077755      8.754606
  H      -4.881062     -4.598227      6.418292
  H      -4.194373     -3.057808      6.961827
  H      -1.795115     -2.839457      6.129867
  H      -1.713649     -3.549479      9.104681
  H      -2.590352     -2.190478      8.380259
  H      -0.556149     -1.015401      7.879788
  H      -0.015517     -1.884690      9.316348
  H       1.514196     -3.105300      7.941241
  H       0.926780     -2.201005      6.546375
  H      -0.047298     -4.882720      7.620940
  H       0.163008     -4.390043      5.921164
  H      -2.075669     -5.628998      8.502141
  H      -1.761336     -6.610900      7.087131
  N      -4.579283     -2.808231      4.478990
  N      -4.965159     -1.622004      4.911793
  H      -4.193338     -0.976605      5.099886
  H      -5.644748     -1.665874      5.678405
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.535636369827
  N      -3.097942     -3.613625      2.153588
  C      -2.973844     -4.582902      1.053700
  C      -2.330264     -5.830434      1.612624
  N      -3.131145     -6.250108      2.786991
  C      -4.300443     -7.049635      2.373255
  C      -5.404205     -6.887734      3.389949
  N      -5.637137     -5.465088      3.685447
  Mo     -4.007692     -4.315426      3.789340
  N      -2.779157     -4.994076      5.210988
  C      -1.696866     -5.834434      4.676419
  C      -2.307029     -6.922573      3.816719
  H      -1.094573     -6.289703      5.470855
  H      -0.993503     -5.233146      4.074484
  H      -2.961172     -7.550962      4.436026
  H      -1.545165     -7.562834      3.340641
  H      -6.303968     -7.350687      2.961711
  H      -5.174144     -7.437855      4.321770
  H      -4.650897     -6.659456      1.407254
  H      -4.022370     -8.109045      2.235716
  H      -2.400525     -4.173682      0.215196
  H      -3.967269     -4.818549      0.631175
  H      -1.312867     -5.593393      1.952091
  H      -2.273034     -6.649434      0.875524
  C       0.295733     -1.058689     -3.194544
  C      -0.625179     -0.899926     -1.986306
  C      -1.449556     -2.173060     -1.740093
  N      -2.383686     -2.165934     -0.614543
  C      -3.500057     -1.241474     -0.767817
  C      -4.511500     -1.478693      0.343841
  C      -3.852689     -1.273433      1.704709
  C      -2.634627     -2.196665      1.914961
  C      -1.810043     -1.760238      3.166543
  C      -1.414007     -0.260665      3.247082
  C      -0.018660     -0.248344      3.887250
  C       0.642587     -1.497743      3.296831
  C      -0.478824     -2.543003      3.368502
  C      -1.715646     -2.053772      0.675314
  C     -10.687629     -0.973109      6.811671
  C     -10.266616     -2.417081      6.546848
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  N      -8.512244     -3.843988      5.477439
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  C      -7.854511     -6.240548      4.657788
  C      -7.101969     -5.136048      3.869017
  C      -7.705369     -4.986463      2.441370
  C      -9.205045     -4.599580      2.389646
  C      -9.356003     -3.822000      1.078565
  C      -8.078699     -2.976652      1.037058
  C      -6.985457     -3.931473      1.552969
  C      -7.280048     -3.837275      4.698216
  C      -2.702809    -10.149443      9.090311
  C      -2.784797     -8.624901      9.057161
  C      -3.593711     -8.129975      7.848145
  N      -3.744408     -6.687305      7.687723
  C      -4.614333     -6.056443      8.681074
  C      -4.531023     -4.527793      8.527806
  C      -4.136217     -4.149208      7.099853
  C      -2.736757     -4.671652      6.676835
  C      -1.645952     -3.593941      6.932027
  C      -1.689390     -2.835363      8.272533
  C      -0.378057     -2.026649      8.286831
  C       0.612642     -2.821457      7.391338
  C      -0.174385     -4.051037      6.899727
  C      -2.501716     -5.948947      7.528198
  H       0.885087     -0.148839     -3.374791
  H      -0.281493     -1.269246     -4.108055
  H       1.001774     -1.891094     -3.049574
  H      -1.301965     -0.045134     -2.145481
  H      -0.024272     -0.663045     -1.093171
  H      -2.033629     -2.399803     -2.648550
  H      -0.756880     -3.021740     -1.591444
  H      -3.175577     -0.175831     -0.738657
  H      -3.951995     -1.414823     -1.756904
  H      -5.361695     -0.789073      0.230566
  H      -4.908006     -2.501903      0.262488
  H      -3.510447     -0.227305      1.770426
  H      -4.575621     -1.424387      2.514929
  H      -2.451166     -1.980267      4.030026
  H      -1.354498      0.185618      2.242815
  H      -2.148118      0.332781      3.810973
  H       0.535411      0.680138      3.690378
  H      -0.102357     -0.358149      4.981976
  H       0.927802     -1.307190      2.249074
  H       1.550210     -1.807900      3.834118
  H      -0.481962     -2.999096      4.367542
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  H      -0.917184     -2.811463      0.707898
  H      -1.210141     -1.073711      0.785862
  H      -9.970028     -0.459701      7.470117
  H     -10.752921     -0.398631      5.874991
  H     -11.671451     -0.930659      7.299093
  H     -10.265071     -2.977102      7.494906
  H     -10.996818     -2.912765      5.886517
  H      -8.129483     -2.055152      6.575316
  H      -8.899908     -1.868899      4.978901
  H      -9.364914     -4.975330      7.020632
  H      -7.777794     -4.278707      7.430698
  H      -6.605047     -6.036914      6.402667
  H      -8.100593     -6.915796      6.708925
  H      -7.555528     -7.246203      4.345109
  H      -8.920443     -6.149868      4.409042
  H      -7.603302     -5.972252      1.956230
  H      -9.865361     -5.475543      2.450057
  H      -9.455167     -3.949105      3.241369
  H      -9.374264     -4.517317      0.222373
  H     -10.277078     -3.223284      1.037723
  H      -8.185692     -2.123007      1.726889
  H      -7.854376     -2.565136      0.043048
  H      -6.202399     -3.390360      2.105315
  H      -6.477338     -4.427795      0.713359
  H      -6.411908     -3.735620      5.374634
  H      -7.282378     -2.958650      4.037173
  H      -3.705161    -10.598697      9.164739
  H      -2.113459    -10.505174      9.946824
  H      -2.231443    -10.540543      8.174984
  H      -3.240746     -8.256221      9.989775
  H      -1.769429     -8.196836      9.016004
  H      -3.126317     -8.523445      6.926689
  H      -4.608825     -8.562240      7.892024
  H      -4.342655     -6.335771      9.720568
  H      -5.642188     -6.415507      8.508858
  H      -3.815304     -4.109775      9.248181
  H      -5.506677     -4.078642      8.766286
  H      -4.875913     -4.599985      6.425314
  H      -4.185861     -3.060601      6.968066
  H      -1.789564     -2.843978      6.131049
  H      -1.693978     -3.557536      9.104748
  H      -2.577393     -2.199129      8.387147
  H      -0.546950     -1.021533      7.872305
  H       0.000896     -1.887604      9.308245
  H       1.525143     -3.110845      7.929797
  H       0.933260     -2.208637      6.535442
  H      -0.038210     -4.889200      7.615003
  H       0.166350     -4.396857      5.914704
  H      -2.064872     -5.636804      8.499953
  H      -1.756934     -6.617003      7.082148
  N      -4.577634     -2.808355      4.485393
  N      -4.963853     -1.623232      4.920444
  H      -4.192761     -0.975096      5.103233
  H      -5.637564     -1.668556      5.692391
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.535649960431
  N      -3.099685     -3.615724      2.151221
  C      -2.974031     -4.584344      1.050773
  C      -2.330715     -5.832322      1.609303
  N      -3.132425     -6.252040      2.783383
  C      -4.300792     -7.051894      2.368086
  C      -5.405258     -6.890773      3.383948
  N      -5.636856     -5.468272      3.681695
  Mo     -4.007581     -4.318443      3.787193
  N      -2.778197     -4.996015      5.208033
  C      -1.697736     -5.838647      4.673101
  C      -2.309681     -6.925609      3.813684
  H      -1.095986     -6.295109      5.467208
  H      -0.993368     -5.238671      4.071019
  H      -2.965471     -7.552526      4.432861
  H      -1.548633     -7.567351      3.338127
  H      -6.305207     -7.351985      2.954226
  H      -5.176786     -7.443044      4.314871
  H      -4.650526     -6.661144      1.402095
  H      -4.021985     -8.111016      2.230041
  H      -2.400507     -4.174043      0.213119
  H      -3.967031     -4.819980      0.627247
  H      -1.313467     -5.595563      1.949307
  H      -2.273454     -6.651424      0.872415
  C       0.305091     -1.051257     -3.186489
  C      -0.616809     -0.896376     -1.978479
  C      -1.442558     -2.169653     -1.737637
  N      -2.379772     -2.164676     -0.614561
  C      -3.496516     -1.240992     -0.769842
  C      -4.510957     -1.481026      0.338398
  C      -3.856772     -1.276784      1.701720
  C      -2.637324     -2.198195      1.914664
  C      -1.816671     -1.760689      3.168708
  C      -1.423713     -0.260334      3.250596
  C      -0.029674     -0.245171      3.893148
  C       0.635179     -1.493318      3.303791
  C      -0.484355     -2.540642      3.373292
  C      -1.715448     -2.053092      0.677295
  C     -10.689779     -0.981842      6.809883
  C     -10.266606     -2.425544      6.547077
  C      -8.891582     -2.504973      5.888431
  N      -8.511700     -3.850355      5.477647
  C      -8.368397     -4.768878      6.612056
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  C      -7.852694     -6.246409      4.654009
  C      -7.101303     -5.139778      3.867269
  C      -7.705089     -4.985437      2.440139
  C      -9.205590     -4.600861      2.390941
  C      -9.357327     -3.814073      1.085415
  C      -8.081347     -2.966510      1.050157
  C      -6.987061     -3.924199      1.557759
  C      -7.278647     -3.843290      4.699777
  C      -2.719062    -10.143571      9.104449
  C      -2.791913     -8.618682      9.064896
  C      -3.604022     -8.123905      7.857923
  N      -3.747885     -6.680770      7.693045
  C      -4.611276     -6.041631      8.687493
  C      -4.519177     -4.514707      8.528899
  C      -4.130344     -4.144762      7.097029
  C      -2.733412     -4.672895      6.673139
  C      -1.639227     -3.597691      6.924910
  C      -1.676759     -2.835468      8.263212
  C      -0.368262     -2.022915      8.263563
  C       0.622817     -2.829688      7.379353
  C      -0.168968     -4.058287      6.890959
  C      -2.501693     -5.949715      7.526216
  H       0.895565     -0.141313     -3.362424
  H      -0.271639     -1.257362     -4.101302
  H       1.010110     -1.885030     -3.044423
  H      -1.292787     -0.040518     -2.135314
  H      -0.016626     -0.663139     -1.083912
  H      -2.024552     -2.393593     -2.648101
  H      -0.750849     -3.019195     -1.589483
  H      -3.172985     -0.175171     -0.738180
  H      -3.945428     -1.413363     -1.760479
  H      -5.361900     -0.792659      0.223349
  H      -4.906027     -2.504754      0.254916
  H      -3.517494     -0.230002      1.771252
  H      -4.582393     -1.431842      2.508771
  H      -2.459660     -1.981998      4.030350
  H      -1.363083      0.186174      2.246532
  H      -2.160066      0.331412      3.813365
  H       0.522600      0.684603      3.697545
  H      -0.115085     -0.355551      4.987781
  H       0.921682     -1.302124      2.256485
  H       1.542364     -1.801789      3.842665
  H      -0.488684     -2.996027      4.372618
  H      -0.358000     -3.364923      2.658949
  H      -0.916525     -2.810230      0.711537
  H      -1.211261     -1.072728      0.789884
  H      -9.973632     -0.466594      7.468479
  H     -10.754607     -0.408626      5.872439
  H     -11.674254     -0.940177      7.296013
  H     -10.266437     -2.984906      7.495531
  H     -10.995054     -2.921954      5.885385
  H      -8.129080     -2.065059      6.581025
  H      -8.896088     -1.873719      4.983463
  H      -9.367233     -4.986783      7.015886
  H      -7.781677     -4.289893      7.431424
  H      -6.604537     -6.042919      6.399344
  H      -8.098787     -6.924756      6.703789
  H      -7.551167     -7.250930      4.340186
  H      -8.918538     -6.157240      4.404296
  H      -7.600922     -5.968595      1.950173
  H      -9.863887     -5.478883      2.443666
  H      -9.457450     -3.958053      3.248004
  H      -9.374549     -4.503071      0.224109
  H     -10.279319     -3.216435      1.048926
  H      -8.188255     -2.118042      1.746612
  H      -7.857987     -2.547586      0.059057
  H      -6.203074     -3.386933      2.112490
  H      -6.479437     -4.414678      0.714369
  H      -6.410952     -3.744981      5.377773
  H      -7.278880     -2.963185      4.041179
  H      -3.723660    -10.586230      9.187260
  H      -2.126457    -10.499049      9.958782
  H      -2.255960    -10.541591      8.187897
  H      -3.240685     -8.243202      9.998217
  H      -1.774142     -8.197150      9.016822
  H      -3.143241     -8.523336      6.935766
  H      -4.621297     -8.550393      7.908182
  H      -4.338849     -6.319674      9.727131
  H      -5.641904     -6.394568      8.519023
  H      -3.795845     -4.099081      9.242880
  H      -5.490107     -4.058301      8.772325
  H      -4.873966     -4.597756      6.428062
  H      -4.177741     -3.056713      6.958922
  H      -1.782443     -2.849020      6.122480
  H      -1.672538     -3.554756      9.097987
  H      -2.565672     -2.201370      8.382354
  H      -0.541721     -1.025629      7.832205
  H       0.011735     -1.865423      9.281877
  H       1.529381     -3.121916      7.926216
  H       0.954315     -2.225321      6.521514
  H      -0.034005     -4.895970      7.607618
  H       0.168615     -4.406812      5.906004
  H      -2.058261     -5.638145      8.495142
  H      -1.763444     -6.623157      7.077395
  N      -4.579633     -2.812246      4.482704
  N      -4.969944     -1.628547      4.917200
  H      -4.202051     -0.973703      5.090289
  H      -5.635695     -1.675628      5.696219
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.535665835411
  N      -3.100822     -3.613126      2.154187
  C      -2.974234     -4.580496      1.052717
  C      -2.329861     -5.828402      1.610260
  N      -3.131716     -6.249879      2.783613
  C      -4.298985     -7.050252      2.366712
  C      -5.403787     -6.891012      3.382899
  N      -5.635451     -5.468471      3.682086
  Mo     -4.006460     -4.318456      3.790193
  N      -2.776612     -4.996883      5.210223
  C      -1.696340     -5.839300      4.674222
  C      -2.309253     -6.924417      3.813318
  H      -1.094794     -6.297636      5.467380
  H      -0.991679     -5.238714      4.073106
  H      -2.965891     -7.551225      4.431748
  H      -1.548633     -7.566401      3.337302
  H      -6.303797     -7.351865      2.953047
  H      -5.175101     -7.444391      4.313043
  H      -4.648936     -6.658196      1.401336
  H      -4.018858     -8.108790      2.227115
  H      -2.400826     -4.168763      0.215763
  H      -3.967005     -4.816603      0.628854
  H      -1.312926     -5.590955      1.950769
  H      -2.271626     -6.646948      0.872936
  C       0.292224     -1.052569     -3.191007
  C      -0.623947     -0.898010     -1.978629
  C      -1.452227     -2.169452     -1.736859
  N      -2.386809     -2.162986     -0.611567
  C      -3.503111     -1.238411     -0.764831
  C      -4.515341     -1.477383      0.345582
  C      -3.858427     -1.273738      1.707571
  C      -2.638430     -2.195474      1.918171
  C      -1.814510     -1.758629      3.170587
  C      -1.421450     -0.258147      3.252039
  C      -0.025031     -0.242791      3.889148
  C       0.637812     -1.490959      3.297293
  C      -0.481449     -2.538374      3.370056
  C      -1.719458     -2.050732      0.678635
  C     -10.692843     -0.971525      6.786737
  C     -10.268220     -2.416457      6.532843
  C      -8.892189     -2.498312      5.876773
  N      -8.512872     -3.845385      5.471358
  C      -8.372270     -4.759901      6.609213
  C      -7.680398     -6.059791      6.161625
  C      -7.851547     -6.245301      4.657839
  C      -7.100262     -5.140756      3.867759
  C      -7.702887     -4.990416      2.439292
  C      -9.204078     -4.607271      2.388974
  C      -9.354876     -3.817059      1.085453
  C      -8.079226     -2.969208      1.053198
  C      -6.985334     -3.929576      1.555777
  C      -7.278537     -3.841863      4.695692
  C      -2.715768    -10.148021      9.108297
  C      -2.785734     -8.623076      9.065069
  C      -3.600482     -8.129510      7.859383
  N      -3.744809     -6.686349      7.693947
  C      -4.610156     -6.048031      8.687255
  C      -4.514202     -4.521222      8.532932
  C      -4.127845     -4.148821      7.100764
  C      -2.731707     -4.677068      6.675633
  C      -1.638310     -3.601959      6.930962
  C      -1.676433     -2.842395      8.270728
  C      -0.370802     -2.025842      8.269229
  C       0.623321     -2.832522      7.389031
  C      -0.167506     -4.060051      6.894751
  C      -2.498870     -5.955357      7.526515
  H       0.884627     -0.143948     -3.367159
  H      -0.289235     -1.254528     -4.103721
  H       0.995397     -1.888791     -3.054343
  H      -1.298283     -0.040007     -2.130807
  H      -0.019345     -0.668213     -1.086170
  H      -2.037161     -2.391086     -2.645969
  H      -0.762310     -3.020886     -1.591246
  H      -3.178467     -0.172917     -0.734400
  H      -3.954329     -1.410884     -1.754383
  H      -5.366102     -0.788516      0.232221
  H      -4.911425     -2.500786      0.263548
  H      -3.519600     -0.226974      1.777903
  H      -4.582631     -1.430350      2.515544
  H      -2.455158     -1.980479      4.033728
  H      -1.364438      0.188960      2.248102
  H      -2.155861      0.333039      3.817926
  H       0.526066      0.687188      3.691424
  H      -0.105748     -0.353121      4.984020
  H       0.920507     -1.299516      2.249000
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  H      -0.357393     -3.362322      2.654975
  H      -0.920525     -2.807921      0.711430
  H      -1.215078     -1.070381      0.789273
  H      -9.977220     -0.451323      7.441965
  H     -10.757873     -0.404470      5.845597
  H     -11.677445     -0.927666      7.272362
  H     -10.269232     -2.970624      7.484324
  H     -10.995465     -2.916490      5.872603
  H      -8.130395     -2.056819      6.569067
  H      -8.894717     -1.870228      4.969643
  H      -9.371853     -4.977134      7.011544
  H      -7.787632     -4.277768      7.428210
  H      -6.606964     -6.030992      6.404929
  H      -8.099817     -6.914873      6.710230
  H      -7.546958     -7.250363      4.349136
  H      -8.917088     -6.159321      4.405626
  H      -7.597175     -5.974437      1.951673
  H      -9.860920     -5.486726      2.436802
  H      -9.458007     -3.968283      3.248208
  H      -9.371415     -4.503507      0.222122
  H     -10.277092     -3.219633      1.050106
  H      -8.184999     -2.123269      1.753089
  H      -7.856689     -2.546953      0.063289
  H      -6.197592     -3.395589      2.108294
  H      -6.481649     -4.420258      0.710050
  H      -6.411785     -3.742403      5.374929
  H      -7.276910     -2.964044      4.034424
  H      -3.720911    -10.588353      9.196384
  H      -2.120384    -10.502439      9.961094
  H      -2.257281    -10.549348      8.190879
  H      -3.230766     -8.244439      9.998876
  H      -1.767236     -8.203838      9.012913
  H      -3.141709     -8.530029      6.936746
  H      -4.617683     -8.555814      7.912267
  H      -4.341716     -6.329447      9.727009
  H      -5.640577     -6.399412      8.514293
  H      -3.787134     -4.110596      9.245836
  H      -5.482769     -4.062637      8.781472
  H      -4.872984     -4.600423      6.432322
  H      -4.174274     -3.060508      6.964160
  H      -1.782736     -2.851136      6.130787
  H      -1.668644     -3.562333      9.104908
  H      -2.566974     -2.210961      8.392025
  H      -0.548341     -1.031086      7.833668
  H       0.008319     -1.862775      9.286983
  H       1.525837     -3.127305      7.941186
  H       0.961307     -2.228037      6.534012
  H      -0.030985     -4.901111      7.607755
  H       0.169675     -4.403491      5.907989
  H      -2.052665     -5.645537      8.494691
  H      -1.762512     -6.628592      7.074323
  N      -4.578790     -2.812770      4.486513
  N      -4.969119     -1.629961      4.923133
  H      -4.202295     -0.970766      5.084453
  H      -5.623359     -1.678581      5.711830
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.535677140716
  N      -3.099478     -3.611211      2.153532
  C      -2.970119     -4.577465      1.051559
  C      -2.325186     -5.824831      1.609454
  N      -3.128502     -6.248258      2.781061
  C      -4.293960     -7.049411      2.360913
  C      -5.400170     -6.891932      3.375470
  N      -5.633124     -5.469785      3.675634
  Mo     -4.005225     -4.318764      3.788393
  N      -2.777155     -4.997368      5.209750
  C      -1.696234     -5.839789      4.674507
  C      -2.307733     -6.923859      3.811487
  H      -1.096232     -6.299333      5.468057
  H      -0.990353     -5.238627      4.075427
  H      -2.965731     -7.551102      4.427961
  H      -1.546370     -7.565538      3.336200
  H      -6.299656     -7.352771      2.944498
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  H      -4.642656     -6.656553      1.395406
  H      -4.012221     -8.107433      2.220741
  H      -2.395492     -4.165103      0.215809
  H      -3.962036     -4.814404      0.626073
  H      -1.309161     -5.586245      1.951976
  H      -2.264451     -6.642750      0.871625
  C       0.281615     -1.039288     -3.193092
  C      -0.629251     -0.888103     -1.976364
  C      -1.457960     -2.159425     -1.735509
  N      -2.389921     -2.154757     -0.608037
  C      -3.506523     -1.229769     -0.757180
  C      -4.516064     -1.470162      0.355348
  C      -3.855669     -1.269976      1.716234
  C      -2.636034     -2.193301      1.921420
  C      -1.809851     -1.762840      3.174858
  C      -1.415340     -0.263132      3.263190
  C      -0.018786     -0.252222      3.899884
  C       0.642832     -1.497992      3.301469
  C      -0.477345     -2.544850      3.368834
  C      -1.719648     -2.044517      0.680752
  C     -10.693915     -0.985347      6.793271
  C     -10.266127     -2.428991      6.536630
  C      -8.892014     -2.506790      5.875955
  N      -8.510189     -3.852968      5.469813
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  C      -6.989207     -3.936985      1.548332
  C      -7.278640     -3.845941      4.690032
  C      -2.748155    -10.137302      9.124979
  C      -2.806622     -8.612103      9.074401
  C      -3.619495     -8.118181      7.867636
  N      -3.755399     -6.674829      7.697385
  C      -4.619042     -6.028998      8.687343
  C      -4.510850     -4.503620      8.531976
  C      -4.122448     -4.135404      7.099305
  C      -2.730304     -4.673850      6.674302
  C      -1.630271     -3.604142      6.925035
  C      -1.661982     -2.836835      8.260614
  C      -0.352983     -2.026388      8.249681
  C       0.638512     -2.848782      7.381472
  C      -0.162120     -4.070755      6.887465
  C      -2.505334     -5.951556      7.528859
  H       0.874287     -0.130691     -3.368418
  H      -0.304002     -1.237248     -4.104011
  H       0.984491     -1.876735     -3.062596
  H      -1.303269     -0.028826     -2.122817
  H      -0.020744     -0.661988     -1.085635
  H      -2.045331     -2.378527     -2.643628
  H      -0.768352     -3.011748     -1.593552
  H      -3.181551     -0.164387     -0.726164
  H      -3.960194     -1.400814     -1.745827
  H      -5.366622     -0.780432      0.245622
  H      -4.913023     -2.493229      0.272194
  H      -3.515825     -0.223727      1.788487
  H      -4.577950     -1.428299      2.525550
  H      -2.449687     -1.988216      4.037650
  H      -1.358423      0.188769      2.261418
  H      -2.149036      0.325957      3.832200
  H       0.532924      0.678316      3.706581
  H      -0.099317     -0.367810      4.994322
  H       0.925420     -1.301371      2.254119
  H       1.551546     -1.810087      3.835481
  H      -0.477924     -3.006660      4.365206
  H      -0.354460     -3.364580      2.648757
  H      -0.919379     -2.800445      0.709919
  H      -1.216468     -1.063622      0.792400
  H      -9.977323     -0.463495      7.446094
  H     -10.763906     -0.417973      5.852677
  H     -11.676860     -0.944442      7.282467
  H     -10.262750     -2.984170      7.487483
  H     -10.994374     -2.930047      5.878312
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  H      -6.595012     -6.032742      6.397755
  H      -8.084508     -6.920990      6.708322
  H      -7.538325     -7.255355      4.346700
  H      -8.911605     -6.167914      4.406364
  H      -7.597108     -5.982484      1.948831
  H      -9.860601     -5.498217      2.437741
  H      -9.458905     -3.976407      3.243895
  H      -9.374090     -4.521200      0.219274
  H     -10.283561     -3.237575      1.043515
  H      -8.193561     -2.133702      1.743548
  H      -7.866000     -2.559707      0.054184
  H      -6.202232     -3.400096      2.099013
  H      -6.485012     -4.428130      0.703174
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  H      -7.282633     -2.968700      4.027964
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  H      -3.247133     -8.225632     10.007165
  H      -1.785017     -8.200997      9.018437
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  H      -4.639154     -8.538150      7.923222
  H      -4.356385     -6.311334      9.728340
  H      -5.651760     -6.372581      8.511580
  H      -3.779208     -4.099205      9.243641
  H      -5.475203     -4.036984      8.782130
  H      -4.871789     -4.581553      6.431885
  H      -4.160209     -3.046927      6.961911
  H      -1.771708     -2.855614      6.122256
  H      -1.655616     -3.550814      9.099974
  H      -2.549146     -2.200163      8.379497
  H      -0.527424     -1.037421      7.799768
  H       0.026412     -1.850090      9.265122
  H       1.531794     -3.152098      7.943938
  H       0.992883     -2.253205      6.526829
  H      -0.029486     -4.913010      7.600705
  H       0.170874     -4.416076      5.899887
  H      -2.057223     -5.641757      8.496139
  H      -1.773369     -6.630612      7.078342
  N      -4.578718     -2.813174      4.484801
  N      -4.970319     -1.631434      4.922796
  H      -4.204359     -0.970253      5.079111
  H      -5.617921     -1.682585      5.716635
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.535692993672
  N      -3.098729     -3.614065      2.153288
  C      -2.968440     -4.581692      1.052627
  C      -2.323843     -5.828311      1.612261
  N      -3.128342     -6.250897      2.783176
  C      -4.294415     -7.050957      2.362161
  C      -5.401248     -6.892595      3.375852
  N      -5.633526     -5.470339      3.676083
  Mo     -4.004783     -4.320488      3.788755
  N      -2.777874     -4.999436      5.211397
  C      -1.696951     -5.842560      4.677034
  C      -2.308455     -6.926790      3.814082
  H      -1.097511     -6.301990      5.471157
  H      -0.990557     -5.241797      4.078237
  H      -2.966868     -7.553618      4.430428
  H      -1.547277     -7.568913      3.339176
  H      -6.300907     -7.352788      2.944517
  H      -5.174239     -7.446892      4.305824
  H      -4.642136     -6.657664      1.396469
  H      -4.013450     -8.109207      2.222196
  H      -2.392982     -4.170576      0.216829
  H      -3.959970     -4.819115      0.626521
  H      -1.308156     -5.589358      1.955549
  H      -2.262203     -6.646717      0.874967
  C       0.284527     -1.039318     -3.193086
  C      -0.627616     -0.889253     -1.977216
  C      -1.455437     -2.161349     -1.737463
  N      -2.388730     -2.157568     -0.611179
  C      -3.506142     -1.233849     -0.761576
  C      -4.516496     -1.475843      0.349768
  C      -3.857929     -1.274050      1.711245
  C      -2.637369     -2.195642      1.918320
  C      -1.812255     -1.761098      3.170882
  C      -1.420467     -0.260421      3.255140
  C      -0.023196     -0.245194      3.890390
  C       0.639896     -1.491677      3.295332
  C      -0.478454     -2.540262      3.366954
  C      -1.720038     -2.047168      0.678401
  C     -10.688216     -0.978385      6.793113
  C     -10.265264     -2.423125      6.534311
  C      -8.888931     -2.504702      5.878523
  N      -8.509991     -3.851329      5.470817
  C      -8.368605     -4.767520      6.607288
  C      -7.675659     -6.065918      6.157405
  C      -7.847849     -6.250263      4.653728
  C      -7.098401     -5.144063      3.863841
  C      -7.702617     -4.993142      2.435968
  C      -9.204361     -4.611032      2.387281
  C      -9.356642     -3.820764      1.084030
  C      -8.082124     -2.971239      1.052041
  C      -6.986748     -3.930857      1.552265
  C      -7.276865     -3.846244      4.693701
  C      -2.737439    -10.141401      9.124474
  C      -2.798753     -8.616323      9.073918
  C      -3.612371     -8.123878      7.867080
  N      -3.751932     -6.680930      7.697937
  C      -4.618641     -6.038545      8.687039
  C      -4.514664     -4.512574      8.532896
  C      -4.126097     -4.141583      7.100946
  C      -2.732366     -4.676369      6.676188
  C      -1.635171     -3.604171      6.928424
  C      -1.668908     -2.838862      8.265180
  C      -0.362482     -2.024197      8.254033
  C       0.631511     -2.843205      7.385442
  C      -0.165788     -4.066935      6.890275
  C      -2.504187     -5.953895      7.530452
  H       0.876608     -0.130174     -3.367588
  H      -0.300031     -1.237574     -4.104621
  H       0.988038     -1.876158     -3.062143
  H      -1.302231     -0.030479     -2.123999
  H      -0.020167     -0.662882     -1.085840
  H      -2.041454     -2.381072     -2.646299
  H      -0.765130     -3.012981     -1.594599
  H      -3.182565     -0.168038     -0.730042
  H      -3.958407     -1.405371     -1.750773
  H      -5.368205     -0.787713      0.238947
  H      -4.911182     -2.499649      0.266303
  H      -3.519562     -0.227269      1.783292
  H      -4.580771     -1.432978      2.519914
  H      -2.451843     -1.985651      4.034115
  H      -1.365867      0.189387      2.252274
  H      -2.154672      0.328644      3.823575
  H       0.526805      0.685564      3.693183
  H      -0.102283     -0.356891      4.985233
  H       0.921288     -1.297915      2.247149
  H       1.549591     -1.800454      3.829639
  H      -0.477819     -2.998985      4.364735
  H      -0.354567     -3.362037      2.649384
  H      -0.919433     -2.802725      0.708262
  H      -1.216994     -1.066134      0.790486
  H      -9.971537     -0.461044      7.449396
  H     -10.752796     -0.408671      5.853532
  H     -11.672539     -0.934555      7.279259
  H     -10.267570     -2.980970      7.483572
  H     -10.993059     -2.919630      5.872052
  H      -8.127163     -2.064941      6.571844
  H      -8.890982     -1.874807      4.972726
  H      -9.367901     -4.985688      7.009916
  H      -7.783645     -4.286337      7.426653
  H      -6.601853     -6.035122      6.399575
  H      -8.092777     -6.922611      6.705225
  H      -7.541054     -7.254713      4.345390
  H      -8.913737     -6.166290      4.402423
  H      -7.596985     -5.976794      1.947913
  H      -9.860318     -5.491142      2.435166
  H      -9.457458     -3.972292      3.246752
  H      -9.371763     -4.507037      0.220593
  H     -10.279951     -3.224990      1.048602
  H      -8.188856     -2.126546      1.753075
  H      -7.860812     -2.547147      0.062584
  H      -6.198480     -3.397407      2.104412
  H      -6.484299     -4.420595      0.705249
  H      -6.409527     -3.747136      5.371643
  H      -7.277304     -2.967342      4.033678
  H      -3.744941    -10.575504      9.216400
  H      -2.142668    -10.495004      9.978023
  H      -2.282876    -10.549977      8.208304
  H      -3.240109     -8.230718     10.006683
  H      -1.777943     -8.203238      9.017949
  H      -3.155724     -8.529233      6.945425
  H      -4.630906     -8.546529      7.922206
  H      -4.356407     -6.320502      9.728301
  H      -5.649874     -6.385908      8.510231
  H      -3.784223     -4.107172      9.245380
  H      -5.480453     -4.048902      8.783272
  H      -4.874095     -4.588327      6.432509
  H      -4.165875     -3.053070      6.964905
  H      -1.778417     -2.854464      6.127104
  H      -1.659855     -3.553573      9.103921
  H      -2.558100     -2.205170      8.384889
  H      -0.540723     -1.036055      7.803750
  H       0.016698     -1.846065      9.269215
  H       1.525122     -3.144992      7.948223
  H       0.984361     -2.245562      6.531794
  H      -0.030595     -4.909160      7.602598
  H       0.168114     -4.410269      5.902294
  H      -2.057117     -5.642966      8.497866
  H      -1.770013     -6.630623      7.079932
  N      -4.577270     -2.814211      4.484724
  N      -4.966903     -1.631871      4.923324
  H      -4.200991     -0.968172      5.068965
  H      -5.607279     -1.681414      5.722752
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.535707342619
  N      -3.099258     -3.614991      2.151189
  C      -2.967292     -4.583128      1.051319
  C      -2.323060     -5.829222      1.612599
  N      -3.128981     -6.251604      2.782568
  C      -4.295829     -7.050272      2.360142
  C      -5.403768     -6.891595      3.372558
  N      -5.634938     -5.469571      3.673892
  Mo     -4.005339     -4.321095      3.786995
  N      -2.779867     -5.000779      5.211321
  C      -1.699042     -5.844850      4.677918
  C      -2.310263     -6.928479      3.813784
  H      -1.101206     -6.304997      5.472921
  H      -0.991215     -5.244436      4.080464
  H      -2.969186     -7.555557      4.429270
  H      -1.549058     -7.570591      3.339021
  H      -6.303534     -7.350204      2.939624
  H      -5.178602     -7.447069      4.302365
  H      -4.642218     -6.656357      1.394219
  H      -4.015793     -8.108750      2.220146
  H      -2.390463     -4.172702      0.216032
  H      -3.958159     -4.820835      0.623846
  H      -1.307902     -5.589775      1.957088
  H      -2.260036     -6.647837      0.875527
  C       0.290990     -1.043179     -3.192505
  C      -0.622774     -0.892719     -1.977929
  C      -1.450479     -2.164969     -1.738545
  N      -2.385328     -2.160739     -0.613632
  C      -3.502584     -1.237190     -0.766001
  C      -4.514204     -1.478541      0.344312
  C      -3.857302     -1.275178      1.706291
  C      -2.637374     -2.196706      1.915501
  C      -1.813630     -1.760861      3.168512
  C      -1.420706     -0.260340      3.250995
  C      -0.024145     -0.245350      3.888188
  C       0.638443     -1.493607      3.296614
  C      -0.481036     -2.541070      3.368572
  C      -1.718367     -2.050028      0.676798
  C     -10.684689     -0.979366      6.803993
  C     -10.264368     -2.423846      6.539595
  C      -8.887390     -2.505656      5.884955
  N      -8.509275     -3.851661      5.474115
  C      -8.368717     -4.770449      6.608424
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  C      -7.850575     -6.248868      4.650613
  C      -7.099477     -5.141984      3.863433
  C      -7.703995     -4.987465      2.436315
  C      -9.205694     -4.604963      2.388725
  C      -9.358754     -3.812737      1.086730
  C      -8.083926     -2.963586      1.054825
  C      -6.988445     -3.923327      1.554590
  C      -7.276547     -3.845582      4.696380
  C      -2.728840    -10.143741      9.122529
  C      -2.792547     -8.618727      9.073185
  C      -3.605901     -8.126508      7.866101
  N      -3.748031     -6.683825      7.698670
  C      -4.616333     -6.044215      8.687620
  C      -4.516358     -4.517621      8.533293
  C      -4.129457     -4.145951      7.101165
  C      -2.734414     -4.677007      6.676040
  C      -1.640016     -3.602204      6.928900
  C      -1.677635     -2.835675      8.264742
  C      -0.376710     -2.012809      8.247864
  C       0.624476     -2.836322      7.391539
  C      -0.169489     -4.062198      6.895270
  C      -2.502426     -5.953774      7.530543
  H       0.883073     -0.133958     -3.366725
  H      -0.292263     -1.242167     -4.104730
  H       0.994650     -1.879694     -3.060181
  H      -1.297426     -0.034160     -2.125930
  H      -0.016540     -0.665746     -1.085864
  H      -2.035025     -2.385620     -2.648119
  H      -0.759968     -3.016183     -1.594049
  H      -3.179282     -0.171257     -0.734823
  H      -3.953574     -1.409435     -1.755655
  H      -5.366067     -0.790876      0.231834
  H      -4.907980     -2.502629      0.261304
  H      -3.518716     -0.228376      1.777517
  H      -4.581118     -1.433175      2.514396
  H      -2.454678     -1.983609      4.031225
  H      -1.365000      0.188310      2.247661
  H      -2.155047      0.330209      3.817820
  H       0.527301      0.684272      3.689422
  H      -0.104845     -0.354043      4.983101
  H       0.921758     -1.302199      2.248543
  H       1.547033     -1.802136      3.833033
  H      -0.482610     -2.998345      4.367033
  H      -0.356778     -3.364133      2.652493
  H      -0.918099     -2.805922      0.707971
  H      -1.214679     -1.069270      0.789074
  H      -9.967654     -0.466313      7.463261
  H     -10.746966     -0.405733      5.866613
  H     -11.669471     -0.935471      7.289191
  H     -10.268725     -2.985861      7.486391
  H     -10.992386     -2.916383      5.874578
  H      -8.125968     -2.068240      6.580056
  H      -8.888238     -1.873360      4.980835
  H      -9.368281     -4.987956      7.010794
  H      -7.782937     -4.291988      7.428853
  H      -6.603643     -6.039157      6.397071
  H      -8.095153     -6.926390      6.700807
  H      -7.546002     -7.253436      4.340225
  H      -8.916376     -6.162207      4.400068
  H      -7.598626     -5.970114      1.946077
  H      -9.861862     -5.484896      2.436015
  H      -9.457986     -3.966778      3.248881
  H      -9.374526     -4.497961      0.222429
  H     -10.281954     -3.216785      1.052607
  H      -8.191305     -2.119236      1.756099
  H      -7.862615     -2.538865      0.065606
  H      -6.200776     -3.390435      2.108038
  H      -6.486017     -4.411692      0.706753
  H      -6.408664     -3.747965      5.373409
  H      -7.277423     -2.965082      4.038313
  H      -3.735770    -10.579543      9.212899
  H      -2.134504    -10.497088      9.976521
  H      -2.272546    -10.550944      8.206604
  H      -3.235454     -8.234609     10.005870
  H      -1.772391     -8.203827      9.018413
  H      -3.147761     -8.530068      6.944334
  H      -4.623665     -8.551172      7.919897
  H      -4.353325     -6.325149      9.729042
  H      -5.646362     -6.395326      8.511155
  H      -3.785893     -4.110718      9.245207
  H      -5.483114     -4.056368      8.784449
  H      -4.876458     -4.594902      6.433224
  H      -4.172044     -3.057630      6.964812
  H      -1.783007     -2.853098      6.126949
  H      -1.661854     -3.549072      9.104645
  H      -2.570714     -2.207563      8.384893
  H      -0.561084     -1.032365      7.783234
  H      -0.001551     -1.817903      9.261430
  H       1.512254     -3.137118      7.963994
  H       0.985352     -2.241920      6.539254
  H      -0.034487     -4.903057      7.608986
  H       0.167877     -4.405888      5.908570
  H      -2.055175     -5.641111      8.497407
  H      -1.766671     -6.628663      7.079637
  N      -4.577466     -2.814598      4.482619
  N      -4.965192     -1.631782      4.922011
  H      -4.199513     -0.965368      5.055926
  H      -5.597886     -1.679740      5.727325
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.535724069530
  N      -3.098893     -3.617424      2.151188
  C      -2.966857     -4.586878      1.052602
  C      -2.322925     -5.832565      1.615172
  N      -3.128579     -6.253970      2.785613
  C      -4.297257     -7.050968      2.363873
  C      -5.404593     -6.889920      3.376190
  N      -5.634840     -5.467588      3.676168
  Mo     -4.003184     -4.321945      3.788766
  N      -2.780200     -5.004782      5.214344
  C      -1.699053     -5.848703      4.680967
  C      -2.309845     -6.932117      3.816224
  H      -1.101571     -6.308890      5.476240
  H      -0.990869     -5.247961      4.084254
  H      -2.968213     -7.559966      4.431531
  H      -1.548745     -7.573645      3.340636
  H      -6.305142     -7.348424      2.944661
  H      -5.179171     -7.444282      4.306645
  H      -4.643078     -6.657377      1.397628
  H      -4.018902     -8.110014      2.224952
  H      -2.389137     -4.178222      0.217062
  H      -3.957602     -4.824433      0.624793
  H      -1.307680     -5.593055      1.959323
  H      -2.259972     -6.651564      0.878385
  C       0.289771     -1.047421     -3.195002
  C      -0.624213     -0.896030     -1.980721
  C      -1.451781     -2.168220     -1.740402
  N      -2.386374     -2.163440     -0.615355
  C      -3.503501     -1.239770     -0.767420
  C      -4.514906     -1.481565      0.343043
  C      -3.857799     -1.278052      1.705025
  C      -2.637541     -2.198964      1.913728
  C      -1.813327     -1.760879      3.165752
  C      -1.424121     -0.259291      3.246701
  C      -0.026850     -0.240039      3.882404
  C       0.638166     -1.487554      3.292222
  C      -0.478703     -2.537815      3.365830
  C      -1.719073     -2.052880      0.674868
  C     -10.686104     -0.970379      6.792542
  C     -10.266757     -2.415313      6.529432
  C      -8.886009     -2.499425      5.882749
  N      -8.508452     -3.845898      5.472624
  C      -8.373132     -4.765183      6.606988
  C      -7.682765     -6.064543      6.155377
  C      -7.851897     -6.244668      4.650354
  C      -7.098707     -5.138471      3.864408
  C      -7.701977     -4.983090      2.436981
  C      -9.204863     -4.604500      2.388268
  C      -9.358150     -3.802948      1.091851
  C      -8.083843     -2.952573      1.065936
  C      -6.988107     -3.915165      1.558744
  C      -7.273882     -3.842087      4.698003
  C      -2.713769    -10.150996      9.120673
  C      -2.782184     -8.626151      9.072701
  C      -3.593323     -8.134981      7.863641
  N      -3.741130     -6.692771      7.699027
  C      -4.615720     -6.058786      8.685859
  C      -4.520680     -4.531710      8.534890
  C      -4.134246     -4.155859      7.103977
  C      -2.736172     -4.680583      6.679113
  C      -1.646450     -3.601441      6.931905
  C      -1.685737     -2.836624      8.268970
  C      -0.387242     -2.009650      8.251460
  C       0.616494     -2.829145      7.394303
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  C      -2.499338     -5.956168      7.534113
  H       0.881921     -0.138328     -3.369847
  H      -0.293236     -1.247256     -4.107222
  H       0.993532     -1.883763     -3.061855
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  H      -0.018126     -0.668343     -1.088694
  H      -2.036315     -2.389693     -2.649821
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  H      -0.106436     -0.345902      4.977627
  H       0.920800     -1.296891      2.243850
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  H      -0.352851     -3.360691      2.649725
  H      -0.918328     -2.808299      0.705347
  H      -1.215279     -1.072035      0.787258
  H      -9.972100     -0.459009      7.456394
  H     -10.741717     -0.396214      5.855026
  H     -11.673700     -0.925096      7.271851
  H     -10.277490     -2.978454      7.475559
  H     -10.991689     -2.906352      5.859870
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  H      -8.880922     -1.866135      4.979340
  H      -9.374523     -4.980650      7.005951
  H      -7.789315     -4.288204      7.429750
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  H      -8.102860     -6.922004      6.699622
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  H      -9.858470     -5.486676      2.427850
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  H      -9.373120     -4.481973      0.222558
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  H      -7.862514     -2.520277      0.080001
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  H      -6.407249     -3.747131      5.376701
  H      -7.270921     -2.960652      4.041109
  H      -3.719677    -10.590052      9.206936
  H      -2.121404    -10.503331      9.976494
  H      -2.252890    -10.555973      8.206039
  H      -3.229460     -8.244484     10.004330
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  H      -3.130522     -8.534927      6.942575
  H      -4.609451     -8.564195      7.913139
  H      -4.356284     -6.340299      9.728094
  H      -5.644028     -6.413207      8.505404
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  H      -1.793557     -2.851303      6.131725
  H      -1.667405     -3.550252      9.108626
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  H      -0.576147     -1.030433      7.785905
  H      -0.011831     -1.812195      9.264473
  H       1.503824     -3.129728      7.967568
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  H      -0.034978     -4.898458      7.605681
  H       0.162933     -4.395185      5.906606
  H      -2.055670     -5.640571      8.501727
  H      -1.758544     -6.626961      7.085295
  N      -4.571732     -2.814584      4.485410
  N      -4.954383     -1.631951      4.929858
  H      -4.187639     -0.964143      5.049167
  H      -5.574450     -1.679452      5.744682
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.535741551546
  N      -3.099436     -3.618880      2.150898
  C      -2.966354     -4.588329      1.052598
  C      -2.323099     -5.833998      1.616151
  N      -3.129504     -6.254912      2.786266
  C      -4.298876     -7.050847      2.363716
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  N      -5.636567     -5.466768      3.675536
  Mo     -4.003438     -4.323152      3.788764
  N      -2.782539     -5.008065      5.215708
  C      -1.700789     -5.851320      4.682391
  C      -2.311266     -6.934144      3.816693
  H      -1.103721     -6.311741      5.477813
  H      -0.992233     -5.250224      4.086426
  H      -2.969831     -7.562481      4.431358
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  H      -6.307506     -7.346391      2.941690
  H      -5.183544     -7.444363      4.305260
  H      -4.643290     -6.657301      1.396966
  H      -4.021345     -8.110169      2.225292
  H      -2.387200     -4.180292      0.217761
  H      -3.956657     -4.825430      0.623522
  H      -1.308148     -5.594342      1.961080
  H      -2.259601     -6.653215      0.879634
  C       0.290401     -1.050731     -3.194486
  C      -0.624115     -0.898094     -1.980745
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  C      -7.100193     -5.136350      3.863519
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  C      -1.651317     -3.600440      6.930712
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  H       0.883032     -0.142012     -3.369734
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  H      -0.761642     -3.021044     -1.594625
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  H      -4.581071     -1.437548      2.514274
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  H      -1.371382      0.188194      2.244957
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  H      -0.107786     -0.348621      4.980073
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  H     -10.741108     -0.392894      5.854892
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  H     -10.278419     -2.976009      7.474520
  H     -10.991258     -2.903234      5.858316
  H      -8.127980     -2.061248      6.583392
  H      -8.879943     -1.862697      4.979919
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  H      -6.611114     -6.037344      6.398179
  H      -8.106296     -6.919519      6.698545
  H      -7.551593     -7.247238      4.340864
  H      -8.920105     -6.153130      4.397080
  H      -7.594651     -5.962274      1.944602
  H      -9.860145     -5.481603      2.425382
  H      -9.460473     -3.969415      3.252203
  H      -9.375088     -4.473522      0.221712
  H     -10.280358     -3.198738      1.063911
  H      -8.189397     -2.109494      1.775072
  H      -7.860032     -2.514691      0.081443
  H      -6.196055     -3.387221      2.111208
  H      -6.492394     -4.399001      0.704014
  H      -6.406836     -3.744392      5.374562
  H      -7.271215     -2.958188      4.039925
  H      -3.703846    -10.597538      9.201844
  H      -2.109016    -10.504821      9.977849
  H      -2.233242    -10.555225      8.206844
  H      -3.227245     -8.251121     10.005170
  H      -1.757698     -8.205802      9.027761
  H      -3.117125     -8.536679      6.943491
  H      -4.598872     -8.572459      7.909508
  H      -4.357444     -6.348761      9.728211
  H      -5.641991     -6.423831      8.502350
  H      -3.794150     -4.131342      9.248924
  H      -5.492450     -4.084331      8.789015
  H      -4.881372     -4.611688      6.434472
  H      -4.186173     -3.072954      6.973520
  H      -1.800396     -2.851670      6.129531
  H      -1.665403     -3.544632      9.107585
  H      -2.588978     -2.212115      8.388451
  H      -0.592320     -1.028460      7.759684
  H      -0.024741     -1.784616      9.250683
  H       1.492375     -3.125985      7.977515
  H       0.980677     -2.230718      6.546107
  H      -0.037967     -4.895148      7.604158
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  H      -2.056553     -5.638009      8.504419
  H      -1.752970     -6.624438      7.089764
  N      -4.570362     -2.815325      4.485918
  N      -4.949849     -1.633269      4.933975
  H      -4.183113     -0.964099      5.044998
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141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.535769960660
  N      -3.101294     -3.620143      2.151020
  C      -2.969269     -4.589317      1.052612
  C      -2.327565     -5.835963      1.616330
  N      -3.132930     -6.255250      2.787797
  C      -4.304341     -7.049413      2.366733
  C      -5.411847     -6.885826      3.378486
  N      -5.640045     -5.463290      3.678930
  Mo     -4.003940     -4.323445      3.789867
  N      -2.785877     -5.012909      5.217522
  C      -1.703242     -5.854459      4.683393
  C      -2.314034     -6.936308      3.816785
  H      -1.105731     -6.314926      5.478304
  H      -0.994934     -5.252803      4.087586
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  H      -1.553624     -7.576862      3.338950
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  H      -2.388493     -4.182551      0.218382
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  H      -1.312113     -5.597121      1.960397
  H      -2.265770     -6.655605      0.880214
  C       0.289826     -1.066177     -3.195486
  C      -0.625504     -0.907140     -1.983152
  C      -1.456368     -2.176382     -1.738556
  N      -2.389010     -2.166687     -0.611927
  C      -3.502817     -1.238799     -0.762788
  C      -4.514691     -1.476986      0.348398
  C      -3.855367     -1.277869      1.710028
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  C      -1.420038     -0.266413      3.253040
  C      -0.024563     -0.250798      3.892768
  C       0.640430     -1.497467      3.300909
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  C      -6.989062     -3.911927      1.556282
  C      -7.275283     -3.831180      4.693577
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  C      -3.556831     -8.151969      7.856535
  N      -3.723415     -6.711535      7.697232
  C      -4.612021     -6.091310      8.679800
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  C      -2.743036     -4.685855      6.681736
  C      -1.664364     -3.595760      6.930214
  C      -1.709506     -2.826265      8.264335
  C      -0.423940     -1.981340      8.232287
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  C      -2.491831     -5.956635      7.539100
  H       0.884731     -0.159492     -3.373523
  H      -0.292164     -1.268525     -4.107821
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  H      -0.767878     -3.029036     -1.592870
  H      -3.175443     -0.174077     -0.731493
  H      -3.955427     -1.408666     -1.752152
  H      -5.363630     -0.785509      0.237630
  H      -4.912365     -2.499432      0.263453
  H      -3.514760     -0.231778      1.781911
  H      -4.578601     -1.435717      2.519060
  H      -2.450321     -1.992161      4.032082
  H      -1.365177      0.184627      2.250665
  H      -2.155254      0.323033      3.820187
  H       0.526935      0.679062      3.694967
  H      -0.108201     -0.359098      4.987499
  H       0.926947     -1.303710      2.254137
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  H      -6.615734     -6.031222      6.400012
  H      -8.114567     -6.906332      6.701743
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  H      -7.593891     -5.960485      1.945989
  H      -9.861293     -5.480502      2.419204
  H      -9.463874     -3.970990      3.251639
  H      -9.377926     -4.463807      0.219383
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  H      -8.188419     -2.106877      1.781192
  H      -7.859631     -2.505895      0.086050
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  H      -5.635852     -6.453959      8.489993
  H      -3.806634     -4.150841      9.250991
  H      -5.504547     -4.115262      8.788449
  H      -4.886017     -4.628981      6.432290
  H      -4.203428     -3.088031      6.980571
  H      -1.818123     -2.849277      6.127612
  H      -1.674967     -3.535785      9.107121
  H      -2.612431     -2.212826      8.387067
  H      -0.626429     -1.020312      7.735137
  H      -0.056895     -1.747061      9.240487
  H       1.468117     -3.109840      7.996785
  H       0.975685     -2.217053      6.556731
  H      -0.045503     -4.883841      7.601949
  H       0.152836     -4.372067      5.905782
  H      -2.060053     -5.632825      8.509460
  H      -1.736363     -6.615641      7.097792
  N      -4.565843     -2.814219      4.488671
  N      -4.937618     -1.633920      4.945753
  H      -4.170027     -0.964346      5.046781
  H      -5.544954     -1.680348      5.769972
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.535409484294
  N      -3.093593     -3.618516      2.179788
  C      -2.962437     -4.584735      1.078053
  C      -2.327637     -5.835776      1.639751
  N      -3.142274     -6.253668      2.804975
  C      -4.310728     -7.042620      2.373656
  C      -5.422258     -6.884992      3.383627
  N      -5.641975     -5.463873      3.700728
  Mo     -4.007693     -4.321962      3.811651
  N      -2.781770     -5.003741      5.233136
  C      -1.711156     -5.861974      4.703488
  C      -2.334879     -6.938258      3.839226
  H      -1.122253     -6.329134      5.501285
  H      -0.993896     -5.273264      4.106325
  H      -3.004667     -7.555152      4.453277
  H      -1.580920     -7.591399      3.367656
  H      -6.321932     -7.330107      2.937161
  H      -5.208764     -7.454584      4.307560
  H      -4.651173     -6.639524      1.409474
  H      -4.036406     -8.101608      2.225862
  H      -2.380809     -4.174115      0.246397
  H      -3.952836     -4.816459      0.646508
  H      -1.313079     -5.601962      1.989882
  H      -2.266313     -6.654793      0.903557
  C       0.282254     -1.120928     -3.185726
  C      -0.631204     -0.948276     -1.973828
  C      -1.457303     -2.216630     -1.710634
  N      -2.389916     -2.194451     -0.583911
  C      -3.509699     -1.275928     -0.750297
  C      -4.523178     -1.501495      0.362360
  C      -3.867447     -1.284299      1.722709
  C      -2.642650     -2.198022      1.942299
  C      -1.826256     -1.756412      3.196793
  C      -1.527493     -0.238762      3.338252
  C      -0.125602     -0.163077      3.958386
  C       0.606070     -1.336686      3.299194
  C      -0.442748     -2.456036      3.336447
  C      -1.722172     -2.057496      0.703655
  C     -10.662272     -0.875936      6.733572
  C     -10.249713     -2.327081      6.492908
  C      -8.875942     -2.427098      5.834297
  N      -8.505821     -3.782697      5.448889
  C      -8.362781     -4.680983      6.600533
  C      -7.698763     -5.999087      6.166704
  C      -7.880931     -6.198705      4.666550
  C      -7.106224     -5.119101      3.863985
  C      -7.682261     -4.992567      2.422066
  C      -9.200119     -4.691802      2.334077
  C      -9.358904     -3.916634      1.022713
  C      -8.137579     -2.992770      1.027685
  C      -7.003047     -3.884349      1.566346
  C      -7.279853     -3.798953      4.658754
  C      -2.663634    -10.185258      9.070998
  C      -2.765789     -8.661725      9.053450
  C      -3.559115     -8.164249      7.835405
  N      -3.721968     -6.721570      7.684634
  C      -4.600560     -6.105450      8.679813
  C      -4.509479     -4.574251      8.563313
  C      -4.118964     -4.161363      7.142844
  C      -2.728713     -4.686526      6.698070
  C      -1.630352     -3.613589      6.948248
  C      -1.606137     -2.913664      8.319238
  C      -0.323942     -2.066472      8.269997
  C       0.650028     -2.850700      7.348130
  C      -0.159279     -4.053159      6.818827
  C      -2.483271     -5.973362      7.531218
  H       0.872898     -0.214611     -3.377819
  H      -0.301105     -1.337971     -4.093592
  H       0.986472     -1.954021     -3.037432
  H      -1.306914     -0.093744     -2.138067
  H      -0.024829     -0.703907     -1.086691
  H      -2.044003     -2.452624     -2.614772
  H      -0.766487     -3.065185     -1.553647
  H      -3.187808     -0.209405     -0.734955
  H      -3.959961     -1.463437     -1.737447
  H      -5.372004     -0.811700      0.241219
  H      -4.923958     -2.523909      0.291488
  H      -3.533555     -0.235306      1.784325
  H      -4.591736     -1.436203      2.531011
  H      -2.433988     -2.054957      4.060481
  H      -1.513101      0.254440      2.354794
  H      -2.288451      0.279502      3.939054
  H       0.361444      0.808982      3.800194
  H      -0.181572     -0.332826      5.047357
  H       0.858552     -1.078216      2.257626
  H       1.541423     -1.611036      3.806947
  H      -0.396983     -2.958633      4.311891
  H      -0.279054     -3.234140      2.579216
  H      -0.916523     -2.807225      0.748535
  H      -1.228753     -1.070874      0.800675
  H      -9.948114     -0.359465      7.392958
  H     -10.712173     -0.312838      5.789301
  H     -11.651292     -0.818629      7.208470
  H     -10.253340     -2.870424      7.450308
  H     -10.983426     -2.827767      5.840816
  H      -8.110149     -1.981554      6.520090
  H      -8.874212     -1.811948      4.918494
  H      -9.359511     -4.876890      7.020350
  H      -7.758633     -4.193937      7.401909
  H      -6.624106     -5.989032      6.405637
  H      -8.133378     -6.838009      6.728276
  H      -7.602722     -7.212764      4.365587
  H      -8.945096     -6.089290      4.416463
  H      -7.507874     -5.964862      1.930641
  H      -9.810000     -5.605110      2.368866
  H      -9.511017     -4.065971      3.183556
  H      -9.307314     -4.604692      0.162517
  H     -10.314305     -3.376446      0.956719
  H      -8.314821     -2.154847      1.722219
  H      -7.909967     -2.559039      0.043851
  H      -6.272642     -3.301306      2.147841
  H      -6.436141     -4.336971      0.739869
  H      -6.405406     -3.678584      5.325657
  H      -7.287477     -2.940377      3.972557
  H      -3.660701    -10.648831      9.121223
  H      -2.086087    -10.542778      9.934501
  H      -2.169664    -10.559345      8.160703
  H      -3.243705     -8.310342      9.981656
  H      -1.755405     -8.220819      9.036226
  H      -3.069857     -8.542796      6.919513
  H      -4.569631     -8.608331      7.855585
  H      -4.342853     -6.410829      9.715348
  H      -5.627444     -6.454849      8.484669
  H      -3.789555     -4.179029      9.291110
  H      -5.481121     -4.125091      8.817799
  H      -4.867584     -4.586128      6.462132
  H      -4.157284     -3.069457      7.041434
  H      -1.820316     -2.829031      6.190688
  H      -1.527308     -3.668946      9.117994
  H      -2.501414     -2.311045      8.524208
  H      -0.543274     -1.077050      7.841292
  H       0.091039     -1.893596      9.271697
  H       1.554924     -3.176049      7.878516
  H       0.988298     -2.219363      6.513047
  H       0.011312     -4.930517      7.465692
  H       0.134514     -4.335128      5.800486
  H      -2.042904     -5.674717      8.505506
  H      -1.738644     -6.630319      7.068604
  N      -4.576082     -2.811732      4.503212
  N      -4.963628     -1.627326      4.939416
  H      -4.206143     -0.945554      5.053336
  H      -5.598611     -1.666325      5.744929
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.535255467189
  N      -3.130177     -3.615925      2.124943
  C      -2.982320     -4.585580      1.028166
  C      -2.335406     -5.827355      1.597008
  N      -3.147270     -6.251184      2.761625
  C      -4.309108     -7.050744      2.329443
  C      -5.421413     -6.901984      3.338466
  N      -5.655315     -5.483701      3.655592
  Mo     -4.032872     -4.324320      3.761196
  N      -2.802687     -4.989985      5.186327
  C      -1.722242     -5.837274      4.657036
  C      -2.333762     -6.925526      3.798618
  H      -1.125031     -6.292772      5.454951
  H      -1.014599     -5.241293      4.055435
  H      -2.996116     -7.546979      4.416212
  H      -1.573414     -7.572668      3.329279
  H      -6.317988     -7.356513      2.894586
  H      -5.201154     -7.467963      4.263000
  H      -4.652392     -6.651822      1.364628
  H      -4.025176     -8.107449      2.183673
  H      -2.401010     -4.173549      0.197390
  H      -3.967592     -4.830165      0.592278
  H      -1.324475     -5.580900      1.948727
  H      -2.262362     -6.647630      0.862887
  C       0.450690     -1.109145     -3.116119
  C      -0.500663     -0.934138     -1.934084
  C      -1.352985     -2.192798     -1.711269
  N      -2.322672     -2.168401     -0.616538
  C      -3.423989     -1.233396     -0.809579
  C      -4.478155     -1.462555      0.263669
  C      -3.867275     -1.270439      1.648953
  C      -2.659390     -2.198433      1.900985
  C      -1.881580     -1.765829      3.183611
  C      -1.510640     -0.262132      3.297777
  C      -0.143042     -0.239399      3.994509
  C       0.560647     -1.468132      3.410170
  C      -0.545881     -2.531369      3.419129
  C      -1.697438     -2.057176      0.694700
  C     -10.652806     -1.078547      6.965338
  C     -10.243620     -2.515303      6.646573
  C      -8.876858     -2.579719      5.969253
  N      -8.505322     -3.913224      5.513985
  C      -8.338464     -4.862857      6.619893
  C      -7.669266     -6.153542      6.115825
  C      -7.870134     -6.285072      4.611053
  C      -7.118644     -5.161877      3.848316
  C      -7.711670     -4.979242      2.420043
  C      -9.228434     -4.664168      2.361941
  C      -9.395636     -3.819423      1.094701
  C      -8.161395     -2.912391      1.127353
  C      -7.032510     -3.846165      1.599124
  C      -7.291962     -3.882055      4.706363
  C      -2.811988    -10.058913      9.179159
  C      -2.876962     -8.534466      9.117142
  C      -3.643571     -8.052913      7.875679
  N      -3.772385     -6.612130      7.684333
  C      -4.640080     -5.948558      8.658397
  C      -4.506411     -4.424500      8.507157
  C      -4.107038     -4.053487      7.078329
  C      -2.732647     -4.628958      6.641190
  C      -1.606436     -3.577707      6.852662
  C      -1.559387     -2.838259      8.203037
  C      -0.248883     -2.036353      8.131707
  C       0.698509     -2.873333      7.229591
  C      -0.148627     -4.060692      6.726137
  C      -2.517642     -5.896257      7.512393
  H       1.060569     -0.209908     -3.279554
  H      -0.104545     -1.309626     -4.045231
  H       1.137634     -1.953705     -2.952035
  H      -1.158132     -0.068220     -2.112299
  H       0.078903     -0.707056     -1.024620
  H      -1.911763     -2.412404     -2.637047
  H      -0.679444     -3.052353     -1.539200
  H      -3.090066     -0.171253     -0.767646
  H      -3.841170     -1.401666     -1.814566
  H      -5.314345     -0.761161      0.122865
  H      -4.887269     -2.479039      0.163118
  H      -3.525460     -0.225791      1.734433
  H      -4.620504     -1.424193      2.430393
  H      -2.547845     -2.005633      4.022319
  H      -1.417134      0.198804      2.302730
  H      -2.274660      0.314377      3.839027
  H       0.403077      0.700744      3.835600
  H      -0.268330     -0.370629      5.083140
  H       0.883224     -1.254761      2.377861
  H       1.451179     -1.773581      3.977453
  H      -0.578928     -3.007621      4.408255
  H      -0.381513     -3.338154      2.692732
  H      -0.903047     -2.817338      0.755539
  H      -1.193924     -1.078220      0.821678
  H      -9.930049     -0.596768      7.641482
  H     -10.712735     -0.468646      6.051083
  H     -11.636212     -1.045019      7.453856
  H     -10.235865     -3.107294      7.574717
  H     -10.984502     -2.983483      5.978431
  H      -8.105614     -2.165171      6.667860
  H      -8.887147     -1.919662      5.085467
  H      -9.327850     -5.085772      7.043484
  H      -7.727332     -4.408439      7.435220
  H      -6.590655     -6.144977      6.337667
  H      -8.087673     -7.022589      6.642728
  H      -7.582261     -7.282228      4.263560
  H      -8.938677     -6.178613      4.380810
  H      -7.550032     -5.934749      1.892666
  H      -9.844112     -5.574148      2.354886
  H      -9.525513     -4.080560      3.246185
  H      -9.365127     -4.462764      0.199432
  H     -10.344791     -3.265183      1.070730
  H      -8.317648     -2.109784      1.867269
  H      -7.941648     -2.429943      0.164572
  H      -6.275952     -3.305758      2.187761
  H      -6.498321     -4.271911      0.737101
  H      -6.409257     -3.785963      5.365227
  H      -7.316269     -2.991095      4.063345
  H      -3.820670    -10.496957      9.227700
  H      -2.255541    -10.405137     10.061029
  H      -2.314484    -10.471017      8.287387
  H      -3.357786     -8.145739     10.028836
  H      -1.856055     -8.118357      9.100173
  H      -3.151856     -8.467163      6.976638
  H      -4.663855     -8.474524      7.894455
  H      -4.398634     -6.234982      9.703292
  H      -5.676166     -6.272897      8.466803
  H      -3.772417     -4.034475      9.224729
  H      -5.464084     -3.942563      8.754064
  H      -4.870934     -4.464178      6.405598
  H      -4.109636     -2.962691      6.957759
  H      -1.780430     -2.810249      6.073935
  H      -1.508147     -3.570039      9.025553
  H      -2.434186     -2.199298      8.385578
  H      -0.437449     -1.052234      7.676750
  H       0.173563     -1.849893      9.127988
  H       1.591005     -3.216770      7.769553
  H       1.056888     -2.270859      6.381653
  H      -0.000882     -4.929226      7.382932
  H       0.132711     -4.367780      5.712131
  H      -2.070952     -5.578375      8.477673
  H      -1.787033     -6.582505      7.071252
  N      -4.613917     -2.818099      4.450883
  N      -5.008105     -1.637376      4.893825
  H      -4.258168     -0.944998      4.993131
  H      -5.641933     -1.678884      5.700011
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.533964591349
  N      -3.049660     -3.616645      2.136730
  C      -2.904819     -4.595235      1.048746
  C      -2.268680     -5.834580      1.635677
  N      -3.092657     -6.246608      2.796359
  C      -4.251578     -7.049996      2.357253
  C      -5.381534     -6.879047      3.340497
  N      -5.618280     -5.455887      3.624945
  Mo     -3.989472     -4.306629      3.761666
  N      -2.803884     -4.977097      5.224718
  C      -1.704115     -5.814332      4.716049
  C      -2.288777     -6.911341      3.848817
  H      -1.116120     -6.261168      5.524500
  H      -0.993073     -5.210855      4.125247
  H      -2.952604     -7.539520      4.458228
  H      -1.514301     -7.550880      3.392870
  H      -6.272114     -7.339713      2.889975
  H      -5.179876     -7.426326      4.280495
  H      -4.575118     -6.669363      1.378441
  H      -3.969044     -8.110433      2.238612
  H      -2.312911     -4.198338      0.218235
  H      -3.889240     -4.835828      0.608781
  H      -1.260336     -5.588564      1.994800
  H      -2.190517     -6.660222      0.907294
  C       0.170991     -1.016487     -3.308800
  C      -0.684787     -0.857544     -2.053636
  C      -1.543811     -2.106126     -1.801392
  N      -2.426144     -2.096816     -0.635156
  C      -3.519475     -1.137390     -0.713366
  C      -4.489555     -1.387261      0.431365
  C      -3.767437     -1.244697      1.768436
  C      -2.564386     -2.202102      1.903104
  C      -1.668043     -1.802689      3.118668
  C      -1.207150     -0.320739      3.171303
  C       0.208317     -0.361947      3.765108
  C       0.797531     -1.636395      3.154569
  C      -0.360263     -2.637356      3.271223
  C      -1.700514     -2.044337      0.627075
  C     -10.629189     -1.066229      6.933112
  C     -10.213656     -2.502935      6.625205
  C      -8.853253     -2.562840      5.934881
  N      -8.469036     -3.897033      5.491774
  C      -8.271427     -4.825298      6.609158
  C      -7.581884     -6.109919      6.114544
  C      -7.802352     -6.266982      4.615525
  C      -7.081390     -5.144153      3.826699
  C      -7.708424     -5.001546      2.409043
  C      -9.216040     -4.641094      2.389694
  C      -9.403264     -3.827318      1.105075
  C      -8.133409     -2.969945      1.055896
  C      -7.022759     -3.933046      1.511644
  C      -7.265026     -3.857289      4.672706
  C      -2.788996    -10.107307      9.161056
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  C      -3.644212     -8.107575      7.861711
  N      -3.809179     -6.669402      7.686454
  C      -4.714563     -6.043185      8.650223
  C      -4.626505     -4.515736      8.511261
  C      -4.207918     -4.120311      7.095147
  C      -2.800097     -4.642239      6.692275
  C      -1.728274     -3.555376      6.977480
  C      -1.827317     -2.795217      8.314838
  C      -0.536410     -1.958883      8.348645
  C       0.514029     -2.785226      7.558626
  C      -0.251944     -3.999749      6.992605
  C      -2.573398     -5.916625      7.552691
  H       0.786250     -0.124804     -3.493320
  H      -0.456498     -1.179724     -4.198555
  H       0.850536     -1.878407     -3.220339
  H      -1.335352      0.025695     -2.156887
  H      -0.033649     -0.668132     -1.184601
  H      -2.175507     -2.288714     -2.687724
  H      -0.876370     -2.982300     -1.705399
  H      -3.163919     -0.082483     -0.663401
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  H       0.158157     -0.463739      4.862852
  H       1.050280     -1.458725      2.096440
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  H      -0.293917     -3.464135      2.551834
  H      -0.921193     -2.820915      0.597395
  H      -1.163557     -1.080574      0.747516
  H      -9.900237     -0.572398      7.594050
  H     -10.704517     -0.468077      6.011948
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  H     -10.190169     -3.086271      7.558905
  H     -10.957661     -2.985497      5.970403
  H      -8.080593     -2.129479      6.619741
  H      -8.881767     -1.913119      5.043968
  H      -9.252258     -5.058645      7.046680
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  H      -9.434091     -4.498783      0.230210
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  H      -6.378815     -3.742050      5.321254
  H      -7.308547     -2.971540      4.024285
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  H      -2.245456    -10.448966     10.052974
  H      -2.258427    -10.496076      8.277772
  H      -3.406751     -8.220529     10.019326
  H      -1.884459     -8.140219      9.126913
  H      -3.121284     -8.496829      6.968920
  H      -4.652684     -8.558152      7.851631
  H      -4.483024     -6.326380      9.698380
  H      -5.737575     -6.400089      8.446077
  H      -3.915722     -4.110075      9.245711
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  H      -1.854418     -2.803820      6.174447
  H      -1.836151     -3.510212      9.153799
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  H      -0.213913     -1.733287      9.374083
  H       1.353203     -3.102772      8.192028
  H       0.939881     -2.182110      6.743333
  H      -0.142069     -4.858611      7.668773
  H       0.131215     -4.306000      6.012838
  H      -2.157959     -5.597227      8.531367
  H      -1.813285     -6.576851      7.123382
  N      -4.572927     -2.791759      4.429478
  N      -4.960711     -1.606843      4.866276
  H      -4.207019     -0.920029      4.962293
  H      -5.611483     -1.635532      5.657970
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.535504912126
  N      -3.096673     -3.602646      2.177605
  C      -2.979285     -4.572218      1.077218
  C      -2.341736     -5.824124      1.633954
  N      -3.145853     -6.241289      2.806526
  C      -4.320309     -7.029251      2.386795
  C      -5.423093     -6.863754      3.403168
  N      -5.640235     -5.441402      3.712068
  Mo     -4.000110     -4.304623      3.818094
  N      -2.775567     -5.000332      5.234936
  C      -1.703462     -5.849978      4.692625
  C      -2.328892     -6.927826      3.832436
  H      -1.102667     -6.314378      5.482187
  H      -0.998010     -5.254270      4.088491
  H      -2.990713     -7.548140      4.451815
  H      -1.576815     -7.577441      3.353333
  H      -6.327670     -7.311375      2.968508
  H      -5.201728     -7.426000      4.329709
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  H      -4.049593     -8.089753      2.243659
  H      -2.403095     -4.167772      0.239164
  H      -3.974332     -4.801101      0.655069
  H      -1.323668     -5.591818      1.974483
  H      -2.287630     -6.642473      0.895851
  C       0.283091     -1.164188     -3.214353
  C      -0.627225     -0.972388     -2.002902
  C      -1.461267     -2.232457     -1.725242
  N      -2.390523     -2.193237     -0.596743
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  C      -7.104562     -5.102914      3.885010
  C      -7.712478     -5.014940      2.454077
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  N      -3.694357     -6.780530      7.653724
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  C      -4.528490     -4.667227      8.564453
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  C      -1.676970     -3.608098      6.992602
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  H       0.880075     -0.264182     -3.416954
  H      -0.303104     -1.387047     -4.119094
  H       0.981792     -2.000637     -3.058058
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  H      -3.177374     -0.204152     -0.756166
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  H      -4.576002     -1.406657      2.519164
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  H      -1.443406      0.244609      2.282502
  H      -2.220436      0.331839      3.862372
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  H      -0.129790     -0.306067      4.993579
  H       0.889712     -1.139717      2.219823
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  H     -10.262512     -2.798355      7.427938
  H     -10.995609     -2.774275      5.819476
  H      -8.118326     -1.927892      6.481520
  H      -8.883589     -1.786877      4.878611
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  H      -7.770817     -4.106195      7.407702
  H      -6.602484     -5.905604      6.444845
  H      -8.097953     -6.771122      6.791546
  H      -7.561201     -7.192026      4.443389
  H      -8.924389     -6.091326      4.466507
  H      -7.598993     -6.017394      2.008075
  H      -9.864020     -5.537435      2.478165
  H      -9.473453     -3.994967      3.252064
  H      -9.411488     -4.602882      0.239603
  H     -10.318013     -3.305727      1.045291
  H      -8.223586     -2.178341      1.697131
  H      -7.916981     -2.637752      0.013026
  H      -6.212351     -3.433699      2.039179
  H      -6.533994     -4.499003      0.679305
  H      -6.416851     -3.638870      5.326836
  H      -7.295613     -2.922029      3.962858
  H      -3.552441    -10.726397      9.028995
  H      -1.983725    -10.599678      9.851120
  H      -2.059401    -10.592702      8.076788
  H      -3.185197     -8.393490      9.926958
  H      -1.697264     -8.258187      8.985464
  H      -3.000384     -8.574335      6.861804
  H      -4.500101     -8.688775      7.793581
  H      -4.338262     -6.516277      9.686413
  H      -5.612662     -6.562910      8.448445
  H      -3.813072     -4.273490      9.299027
  H      -5.507292     -4.239941      8.828188
  H      -4.882105     -4.642388      6.460089
  H      -4.201456     -3.126953      7.074602
  H      -1.860553     -2.828647      6.228502
  H      -1.672597     -3.656721      9.169011
  H      -2.640608     -2.318697      8.522367
  H      -0.681671     -1.047581      7.942307
  H      -0.084970     -1.862246      9.390416
  H       1.459364     -3.095257      8.045041
  H       0.915333     -2.142295      6.663951
  H      -0.020717     -4.889429      7.563176
  H       0.149741     -4.274637      5.909848
  H      -2.043538     -5.710965      8.503656
  H      -1.710695     -6.636965      7.055281
  N      -4.552664     -2.796250      4.526638
  N      -4.926951     -1.617512      4.985473
  H      -4.169144     -0.937016      5.085305
  H      -5.559683     -1.658708      5.791039
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6344.402180042080
  N      -3.073971     -3.623855      2.189996
  C      -2.931333     -4.591237      1.091030
  C      -2.293634     -5.838716      1.657894
  N      -3.110187     -6.258969      2.821043
  C      -4.273313     -7.055311      2.386136
  C      -5.394346     -6.897310      3.385132
  N      -5.623412     -5.476232      3.695382
  Mo     -3.991942     -4.329666      3.818874
  N      -2.777349     -5.011745      5.250201
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  C      -2.299538     -6.936957      3.857666
  H      -1.094851     -6.307918      5.519790
  H      -0.984966     -5.251134      4.124049
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  H      -3.993362     -8.114061      2.247786
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  H      -1.281678     -5.598974      2.011575
  H      -2.225024     -6.658181      0.922681
  C       0.187338     -1.103615     -3.231553
  C      -0.705523     -0.930525     -2.004364
  C      -1.520273     -2.202102     -1.722296
  N      -2.429337     -2.182893     -0.576819
  C      -3.557182     -1.270299     -0.717444
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  C      -3.867820     -1.294923      1.761417
  C      -2.633326     -2.200566      1.952547
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  C      -0.046638     -0.211489      3.928819
  C       0.644508     -1.421423      3.292445
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  N      -3.740476     -6.686544      7.698458
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  C      -4.520021     -4.526113      8.553214
  C      -4.104619     -4.115520      7.139827
  C      -2.719805     -4.668681      6.708551
  C      -1.605484     -3.608632      6.934797
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  C      -2.495653     -5.944723      7.563241
  H       0.770813     -0.195642     -3.437426
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  H      -3.241802     -0.201741     -0.701148
  H      -4.024482     -1.454500     -1.697276
  H      -5.405565     -0.828257      0.312397
  H      -4.938786     -2.537059      0.342210
  H      -3.540357     -0.243790      1.820500
  H      -4.575842     -1.455462      2.582866
  H      -2.417658     -2.021646      4.067147
  H      -1.419887      0.221811      2.316602
  H      -2.193151      0.304217      3.898868
  H       0.472892      0.740075      3.750198
  H      -0.107655     -0.356605      5.020994
  H       0.902731     -1.192381      2.245458
  H       1.571809     -1.716021      3.803649
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  H      -0.923895     -2.789421      0.721284
  H      -1.250544     -1.056639      0.791573
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  H     -10.995536     -2.829990      5.766192
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  H      -6.693698     -6.088880      6.373075
  H      -8.222012     -6.927317      6.619481
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  H      -8.945450     -6.120676      4.304092
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  H      -9.728523     -5.655650      2.217402
  H      -9.522177     -4.172978      3.156295
  H      -9.226725     -4.466824      0.110421
  H     -10.296263     -3.341656      0.972628
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  H      -3.073327     -8.514980      6.967746
  H      -4.599375     -8.569952      7.861084
  H      -4.419444     -6.363806      9.709036
  H      -5.665991     -6.386216      8.440051
  H      -3.801067     -4.145395      9.289966
  H      -5.486080     -4.059891      8.797362
  H      -4.854213     -4.514756      6.445479
  H      -4.116577     -3.022030      7.046010
  H      -1.780832     -2.839337      6.157865
  H      -1.502289     -3.609292      9.107093
  H      -2.459227     -2.254623      8.476582
  H      -0.485280     -1.077961      7.733428
  H       0.129619     -1.829491      9.208203
  H       1.571708     -3.222903      7.895784
  H       1.064261     -2.284456      6.492637
  H       0.006840     -4.952657      7.475147
  H       0.151158     -4.378591      5.806298
  H      -2.074434     -5.634779      8.542532
  H      -1.742890     -6.609279      7.126305
  N      -4.562918     -2.821809      4.514914
  N      -4.946520     -1.645532      4.970369
  H      -4.198797     -0.951266      5.061704
  H      -5.586236     -1.684605      5.770837
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.529212720496
  N      -3.052782     -3.643388      2.199371
  C      -2.890495     -4.612182      1.104725
  C      -2.248688     -5.852837      1.683260
  N      -3.070891     -6.272471      2.843129
  C      -4.223627     -7.080724      2.402699
  C      -5.357802     -6.926679      3.389299
  N      -5.597942     -5.505513      3.695277
  Mo     -3.976521     -4.347659      3.822929
  N      -2.769452     -5.010258      5.266846
  C      -1.670029     -5.839937      4.753197
  C      -2.261812     -6.936350      3.890524
  H      -1.074201     -6.284421      5.559088
  H      -0.964776     -5.235759      4.157269
  H      -2.925593     -7.562423      4.501877
  H      -1.490545     -7.576971      3.430114
  H      -6.241907     -7.385130      2.926511
  H      -5.156903     -7.488507      4.321409
  H      -4.549920     -6.694598      1.426822
  H      -3.933980     -8.137961      2.272844
  H      -2.297310     -4.199174      0.282413
  H      -3.869695     -4.856735      0.655447
  H      -1.241286     -5.603466      2.043557
  H      -2.169002     -6.676166      0.954007
  C       0.078561     -1.070720     -3.266574
  C      -0.794145     -0.908716     -2.023418
  C      -1.589088     -2.189765     -1.728449
  N      -2.475527     -2.183729     -0.565047
  C      -3.616678     -1.283003     -0.680064
  C      -4.587025     -1.540117      0.465220
  C      -3.885503     -1.325717      1.802820
  C      -2.634913     -2.215768      1.966458
  C      -1.795585     -1.783965      3.208327
  C      -1.425274     -0.280097      3.323444
  C      -0.020571     -0.260942      3.942342
  C       0.652945     -1.482196      3.307405
  C      -0.448843     -2.548177      3.366845
  C      -1.760934     -2.045647      0.697763
  C     -10.625299     -1.016367      6.822313
  C     -10.260970     -2.457762      6.471448
  C      -8.854535     -2.560801      5.886045
  N      -8.510847     -3.894919      5.410751
  C      -8.467601     -4.886311      6.493219
  C      -7.822503     -6.194047      6.003234
  C      -7.907218     -6.278242      4.480831
  C      -7.065297     -5.159784      3.804946
  C      -7.537190     -4.897290      2.342470
  C      -9.069027     -4.762078      2.138748
  C      -9.217196     -3.796766      0.957600
  C      -8.130789     -2.755208      1.237102
  C      -6.940833     -3.595621      1.734236
  C      -7.244680     -3.896382      4.682722
  C      -2.873274    -10.054057      9.232541
  C      -2.959147     -8.530460      9.180085
  C      -3.658575     -8.049527      7.899437
  N      -3.785530     -6.608822      7.703804
  C      -4.707026     -5.949278      8.628866
  C      -4.548426     -4.422241      8.515242
  C      -4.083710     -4.028734      7.112460
  C      -2.709033     -4.628004      6.711088
  C      -1.559210     -3.599087      6.901066
  C      -1.467084     -2.848751      8.241546
  C      -0.161828     -2.051242      8.105397
  C       0.769179     -2.948230      7.242745
  C      -0.116080     -4.117660      6.757890
  C      -2.525732     -5.886673      7.595927
  H       0.648163     -0.156277     -3.481921
  H      -0.532669     -1.299644     -4.152896
  H       0.799899     -1.892677     -3.140604
  H      -1.489192     -0.065909     -2.164872
  H      -0.160603     -0.652268     -1.158928
  H      -2.207641     -2.434504     -2.608780
  H      -0.879599     -3.027612     -1.600552
  H      -3.312185     -0.211401     -0.662451
  H      -4.098995     -1.465723     -1.652913
  H      -5.452110     -0.865120      0.383717
  H      -4.973054     -2.569015      0.395189
  H      -3.570924     -0.270608      1.863274
  H      -4.577588     -1.501009      2.635868
  H      -2.416940     -2.034278      4.078045
  H      -1.387960      0.196619      2.332447
  H      -2.159567      0.284673      3.915630
  H       0.513320      0.682523      3.764020
  H      -0.083486     -0.405799      5.034475
  H       0.916721     -1.256995      2.260949
  H       1.574584     -1.791895      3.819774
  H      -0.428995     -3.031294      4.354419
  H      -0.321251     -3.349598      2.626503
  H      -0.939570     -2.779763      0.705005
  H      -1.284238     -1.050628      0.787246
  H      -9.930697     -0.598057      7.566595
  H     -10.592828     -0.367246      5.934294
  H     -11.638186     -0.954132      7.243178
  H     -10.344326     -3.083795      7.373268
  H     -10.974210     -2.864654      5.736789
  H      -8.117091     -2.205183      6.651006
  H      -8.773726     -1.872637      5.027357
  H      -9.494915     -5.077231      6.834677
  H      -7.902102     -4.482739      7.366027
  H      -6.768821     -6.250606      6.315256
  H      -8.327263     -7.051757      6.469691
  H      -7.628936     -7.273291      4.123691
  H      -8.951459     -6.129941      4.171927
  H      -7.189736     -5.754338      1.740448
  H      -9.554655     -5.731534      1.961957
  H      -9.533294     -4.332486      3.037228
  H      -9.007330     -4.315868      0.007446
  H     -10.225428     -3.364763      0.881887
  H      -8.472191     -2.077179      2.037460
  H      -7.880017     -2.133010      0.366358
  H      -6.331180     -3.041227      2.464954
  H      -6.265573     -3.841223      0.901460
  H      -6.402505     -3.852758      5.399729
  H      -7.183985     -2.990971      4.061499
  H      -3.875523    -10.508604      9.212886
  H      -2.368817    -10.400107     10.145094
  H      -2.313125    -10.449811      8.371107
  H      -3.499982     -8.158321     10.064549
  H      -1.945999     -8.098341      9.228019
  H      -3.111959     -8.454941      7.028955
  H      -4.674683     -8.479406      7.858016
  H      -4.538153     -6.258742      9.681253
  H      -5.730949     -6.255724      8.357131
  H      -3.844422     -4.054406      9.271373
  H      -5.509957     -3.931673      8.727483
  H      -4.827866     -4.404947      6.400540
  H      -4.059413     -2.936075      7.017281
  H      -1.728189     -2.835186      6.116704
  H      -1.381381     -3.575120      9.066041
  H      -2.332805     -2.207269      8.453949
  H      -0.358260     -1.100251      7.587027
  H       0.272762     -1.799048      9.081249
  H       1.637919     -3.311264      7.807561
  H       1.165858     -2.383275      6.386280
  H       0.016989     -4.990389      7.415682
  H       0.143777     -4.436935      5.740186
  H      -2.134129     -5.564081      8.582945
  H      -1.767077     -6.567069      7.196593
  N      -4.563657     -2.838169      4.503059
  N      -4.955553     -1.663303      4.952800
  H      -4.218124     -0.955141      5.031813
  H      -5.600161     -1.698260      5.750011
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.533697466239
  N      -3.109142     -3.595120      2.180128
  C      -2.979743     -4.572466      1.086128
  C      -2.339978     -5.820967      1.652743
  N      -3.137927     -6.239693      2.829201
  C      -4.303359     -7.046005      2.421975
  C      -5.408124     -6.886838      3.438810
  N      -5.633093     -5.464991      3.732805
  Mo     -4.006454     -4.306645      3.825595
  N      -2.775180     -4.985756      5.252589
  C      -1.696640     -5.828547      4.711276
  C      -2.313853     -6.913112      3.855901
  H      -1.093130     -6.285791      5.502818
  H      -0.996273     -5.232002      4.103210
  H      -2.970331     -7.536129      4.478181
  H      -1.557265     -7.558728      3.378677
  H      -6.306719     -7.342351      3.000182
  H      -5.185745     -7.442078      4.369149
  H      -4.657527     -6.662756      1.454647
  H      -4.019113     -8.104322      2.288484
  H      -2.399871     -4.172054      0.250014
  H      -3.971163     -4.807169      0.658136
  H      -1.323335     -5.580334      1.991497
  H      -2.280297     -6.642864      0.918959
  C       0.208103     -1.147866     -3.249737
  C      -0.674804     -0.949019     -2.019386
  C      -1.544642     -2.186275     -1.748854
  N      -2.447862     -2.137276     -0.600552
  C      -3.527639     -1.167758     -0.732016
  C      -4.527541     -1.364250      0.397039
  C      -3.830570     -1.202991      1.745416
  C      -2.639771     -2.169197      1.928780
  C      -1.779408     -1.747228      3.158699
  C      -1.367595     -0.251572      3.240811
  C       0.044373     -0.254782      3.843385
  C       0.678747     -1.500156      3.218512
  C      -0.447084     -2.539094      3.308214
  C      -1.746157     -2.037414      0.671201
  C     -10.689959     -0.887066      6.733011
  C     -10.310159     -2.341876      6.466339
  C      -8.921694     -2.454849      5.843552
  N      -8.555573     -3.806008      5.441446
  C      -8.446762     -4.722347      6.579300
  C      -7.772682     -6.034866      6.142908
  C      -7.899937     -6.203131      4.633433
  C      -7.097819     -5.113496      3.874687
  C      -7.633889     -4.998580      2.413800
  C      -9.163580     -4.793972      2.289679
  C      -9.331751     -4.007605      0.984335
  C      -8.152825     -3.026631      1.015251
  C      -6.993191     -3.873305      1.559378
  C      -7.308591     -3.809938      4.693388
  C      -2.706560    -10.195799      9.028925
  C      -2.807997     -8.671920      9.044039
  C      -3.555697     -8.144985      7.809120
  N      -3.707305     -6.699482      7.676891
  C      -4.606158     -6.091447      8.658845
  C      -4.470168     -4.563218      8.597190
  C      -4.064097     -4.099422      7.197234
  C      -2.695248     -4.655403      6.723396
  C      -1.601491     -3.583370      7.000722
  C      -1.600161     -2.933723      8.397833
  C      -0.347320     -2.045632      8.371785
  C       0.668040     -2.805978      7.478597
  C      -0.117143     -3.992223      6.875423
  C      -2.462688     -5.951430      7.557653
  H       0.830753     -0.264091     -3.446620
  H      -0.400233     -1.334767     -4.147976
  H       0.881633     -2.009291     -3.120704
  H      -1.319698     -0.067341     -2.164149
  H      -0.042398     -0.735491     -1.142222
  H      -2.161671     -2.388880     -2.641020
  H      -0.884778     -3.063452     -1.616002
  H      -3.156492     -0.117360     -0.705677
  H      -4.004010     -1.318908     -1.713111
  H      -5.342106     -0.629429      0.306863
  H      -4.985847     -2.357615      0.312776
  H      -3.447749     -0.170671      1.810721
  H      -4.542005     -1.331328      2.564398
  H      -2.397219     -1.971235      4.038965
  H      -1.331234      0.205035      2.239957
  H      -2.080305      0.344021      3.829607
  H       0.598807      0.672411      3.642025
  H      -0.008656     -0.379271      4.938604
  H       0.933553     -1.296833      2.165326
  H       1.599782     -1.822900      3.724241
  H      -0.424086     -3.010866      4.297011
  H      -0.347655     -3.350293      2.575108
  H      -0.955000     -2.803045      0.688217
  H      -1.227309     -1.062683      0.770665
  H      -9.977319     -0.409598      7.423302
  H     -10.698608     -0.299073      5.802338
  H     -11.688889     -0.813030      7.184229
  H     -10.350890     -2.909220      7.409038
  H     -11.037938     -2.809085      5.783214
  H      -8.168998     -2.033298      6.558635
  H      -8.886171     -1.821399      4.941417
  H      -9.456144     -4.920053      6.966156
  H      -7.865989     -4.248828      7.405121
  H      -6.705953     -6.040598      6.421791
  H      -8.233953     -6.883241      6.667661
  H      -7.615657     -7.213848      4.323551
  H      -8.953471     -6.085484      4.351438
  H      -7.398972     -5.963670      1.935387
  H      -9.719179     -5.742162      2.287926
  H      -9.533418     -4.196579      3.139843
  H      -9.229114     -4.682872      0.118474
  H     -10.310425     -3.513416      0.903774
  H      -8.377411     -2.202813      1.713426
  H      -7.917086     -2.577577      0.039867
  H      -6.274143     -3.271748      2.128477
  H      -6.427681     -4.319142      0.730760
  H      -6.459138     -3.701553      5.392765
  H      -7.299428     -2.934107      4.036473
  H      -3.704911    -10.659935      9.024613
  H      -2.167344    -10.574484      9.908261
  H      -2.173374    -10.549316      8.132535
  H      -3.320922     -8.343923      9.961808
  H      -1.797507     -8.231918      9.074944
  H      -3.035963     -8.508725      6.904069
  H      -4.568047     -8.586128      7.785637
  H      -4.397659     -6.435289      9.693113
  H      -5.636417     -6.402957      8.417153
  H      -3.739249     -4.217493      9.342627
  H      -5.428842     -4.097492      8.870213
  H      -4.831887     -4.456653      6.500371
  H      -4.057114     -3.002330      7.150700
  H      -1.800900     -2.774052      6.272997
  H      -1.496362     -3.713328      9.170438
  H      -2.514471     -2.366387      8.621000
  H      -0.594663     -1.072519      7.920655
  H       0.040679     -1.841831      9.378996
  H       1.540737     -3.153616      8.047810
  H       1.049777     -2.149126      6.683566
  H       0.059528     -4.899124      7.476908
  H       0.202826     -4.213128      5.853319
  H      -2.033440     -5.653241      8.540898
  H      -1.708502     -6.609789      7.102914
  N      -4.588334     -2.808276      4.532229
  N      -4.991584     -1.642349      4.995117
  H      -4.263866     -0.927736      5.065915
  H      -5.618185     -1.695781      5.804206
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.534475591892
  N      -3.087183     -3.606296      2.153408
  C      -2.940704     -4.587438      1.064751
  C      -2.309200     -5.834172      1.643986
  N      -3.123233     -6.249185      2.810797
  C      -4.283962     -7.055697      2.390649
  C      -5.399553     -6.894782      3.395627
  N      -5.628366     -5.472206      3.683860
  Mo     -4.003562     -4.312747      3.789998
  N      -2.789573     -4.986464      5.233796
  C      -1.705570     -5.832962      4.709779
  C      -2.313424     -6.920011      3.850770
  H      -1.113040     -6.287742      5.511137
  H      -0.996167     -5.240116      4.108542
  H      -2.978896     -7.539614      4.466930
  H      -1.551718     -7.568575      3.385763
  H      -6.292804     -7.352539      2.948858
  H      -5.186328     -7.447273      4.329662
  H      -4.627106     -6.673054      1.419102
  H      -3.998447     -8.114202      2.261119
  H      -2.348664     -4.189272      0.236131
  H      -3.925426     -4.823955      0.622561
  H      -1.297227     -5.592754      1.995995
  H      -2.239771     -6.658371      0.913811
  C       0.287350     -1.148668     -3.235642
  C      -0.620408     -0.953957     -2.022799
  C      -1.475387     -2.202651     -1.757393
  N      -2.399665     -2.159095     -0.625525
  C      -3.492705     -1.208350     -0.783889
  C      -4.511150     -1.413573      0.327205
  C      -3.843070     -1.233365      1.687941
  C      -2.637880     -2.175674      1.899121
  C      -1.813322     -1.731085      3.145247
  C      -1.435062     -0.226898      3.231007
  C      -0.037335     -0.198300      3.864851
  C       0.637047     -1.433173      3.260639
  C      -0.468943     -2.494812      3.328197
  C      -1.722842     -2.036990      0.657802
  C     -10.596824     -0.941645      6.880436
  C     -10.224874     -2.392694      6.583761
  C      -8.856112     -2.496347      5.917351
  N      -8.502970     -3.841818      5.485576
  C      -8.362770     -4.774644      6.606901
  C      -7.702283     -6.080995      6.133295
  C      -7.871565     -6.228098      4.626105
  C      -7.089792     -5.127512      3.861395
  C      -7.657320     -4.989981      2.413910
  C      -9.187083     -4.765668      2.323275
  C      -9.371813     -3.953100      1.036089
  C      -8.180367     -2.987614      1.061323
  C      -7.020984     -3.860879      1.561923
  C      -7.277277     -3.835915      4.702713
  C      -2.792716    -10.165600      9.051985
  C      -2.883788     -8.640993      9.052713
  C      -3.616629     -8.120105      7.806377
  N      -3.757270     -6.674796      7.659779
  C      -4.661179     -6.052039      8.628612
  C      -4.514806     -4.525625      8.556781
  C      -4.091572     -4.074814      7.157602
  C      -2.721703     -4.644836      6.701397
  C      -1.618739     -3.581370      6.975284
  C      -1.625733     -2.907611      8.361259
  C      -0.355946     -2.043274      8.342611
  C       0.656217     -2.828569      7.467726
  C      -0.139111     -4.012105      6.873371
  C      -2.505897     -5.936807      7.545819
  H       0.899492     -0.256784     -3.428793
  H      -0.301873     -1.352300     -4.142933
  H       0.971782     -1.998337     -3.087533
  H      -1.276418     -0.083893     -2.186359
  H      -0.007146     -0.723317     -1.136430
  H      -2.073237     -2.422026     -2.658595
  H      -0.804350     -3.068215     -1.605859
  H      -3.139015     -0.151967     -0.757638
  H      -3.947798     -1.373473     -1.772811
  H      -5.334828     -0.691758      0.216788
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  H      -3.480575     -0.193961      1.755006
  H      -4.567922     -1.371005      2.494467
  H      -2.446416     -1.964130      4.012330
  H      -1.385822      0.227288      2.229609
  H      -2.173233      0.354941      3.801812
  H       0.502041      0.739446      3.671845
  H      -0.112841     -0.319116      4.959195
  H       0.912361     -1.228814      2.212805
  H       1.552296     -1.735026      3.789226
  H      -0.459248     -2.962703      4.319382
  H      -0.336137     -3.306247      2.600585
  H      -0.918557     -2.788064      0.695848
  H      -1.223757     -1.052276      0.758921
  H      -9.862906     -0.472164      7.553675
  H     -10.635222     -0.341984      5.958053
  H     -11.581012     -0.874179      7.363929
  H     -10.236333     -2.971824      7.520064
  H     -10.973128     -2.851685      5.917421
  H      -8.081760     -2.085057      6.615096
  H      -8.847657     -1.850298      5.023489
  H      -9.360842     -4.977931      7.019425
  H      -7.758307     -4.313020      7.422510
  H      -6.628284     -6.091609      6.381655
  H      -8.149616     -6.936387      6.658775
  H      -7.595655     -7.234066      4.294120
  H      -8.932522     -6.106818      4.375236
  H      -7.443016     -5.951474      1.918769
  H      -9.753669     -5.707206      2.314373
  H      -9.533621     -4.180605      3.191379
  H      -9.295263     -4.613054      0.155823
  H     -10.345553     -3.445374      0.984811
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  H      -7.959330     -2.521515      0.090541
  H      -6.278074     -3.279767      2.122263
  H      -6.483455     -4.301703      0.712145
  H      -6.408135     -3.738555      5.380483
  H      -7.284296     -2.950863      4.057862
  H      -3.794125    -10.622991      9.042655
  H      -2.264144    -10.540094      9.939518
  H      -2.253823    -10.530626      8.163665
  H      -3.402721     -8.301318      9.962834
  H      -1.870565     -8.207755      9.089003
  H      -3.091101     -8.495393      6.909453
  H      -4.631715     -8.554569      7.777508
  H      -4.464877     -6.389369      9.667327
  H      -5.691565     -6.357440      8.379974
  H      -3.789738     -4.178647      9.306961
  H      -5.473181     -4.051647      8.816357
  H      -4.855636     -4.430767      6.455443
  H      -4.076148     -2.978206      7.103395
  H      -1.798862     -2.782844      6.230597
  H      -1.549089     -3.675684      9.148219
  H      -2.532362     -2.319682      8.560649
  H      -0.578959     -1.068415      7.882791
  H       0.024044     -1.840478      9.353071
  H       1.520122     -3.179230      8.048346
  H       1.053240     -2.188172      6.666583
  H       0.017609     -4.912388      7.489733
  H       0.189271     -4.253079      5.858199
  H      -2.082817     -5.635511      8.530373
  H      -1.753012     -6.603517      7.101679
  N      -4.593760     -2.811184      4.483198
  N      -5.003953     -1.644445      4.937059
  H      -4.275149     -0.933385      5.032196
  H      -5.656619     -1.695766      5.725768
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.535212215453
  N      -3.086437     -3.610649      2.153153
  C      -2.933638     -4.591074      1.065336
  C      -2.297493     -5.833529      1.647702
  N      -3.111705     -6.251360      2.813547
  C      -4.269190     -7.061952      2.390760
  C      -5.386729     -6.905356      3.394081
  N      -5.621889     -5.484264      3.682367
  Mo     -4.002726     -4.317264      3.788410
  N      -2.789536     -4.983158      5.235982
  C      -1.700358     -5.825949      4.716352
  C      -2.300316     -6.917527      3.856323
  H      -1.108960     -6.276667      5.521194
  H      -0.990762     -5.230107      4.117721
  H      -2.963261     -7.540576      4.471607
  H      -1.534096     -7.562162      3.393329
  H      -6.278021     -7.367476      2.947432
  H      -5.171600     -7.456130      4.328744
  H      -4.612495     -6.679557      1.419068
  H      -3.979618     -8.119318      2.260945
  H      -2.340340     -4.191218      0.237906
  H      -3.916175     -4.832429      0.620623
  H      -1.287202     -5.587113      2.001279
  H      -2.222675     -6.657844      0.918100
  C       0.245004     -1.126709     -3.247251
  C      -0.658110     -0.938560     -2.029893
  C      -1.499636     -2.194989     -1.757974
  N      -2.419157     -2.159022     -0.621686
  C      -3.523596     -1.220167     -0.774868
  C      -4.536488     -1.438223      0.339408
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  C      -2.648931     -2.179476      1.901954
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  C      -1.449258     -0.232398      3.240668
  C      -0.057540     -0.208399      3.888105
  C       0.617664     -1.449387      3.296575
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  C      -1.738348     -2.030619      0.659148
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  C     -10.235345     -2.438585      6.582406
  C      -8.862100     -2.536525      5.924244
  N      -8.505778     -3.877652      5.480659
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  C      -7.705830     -6.121910      6.111025
  C      -7.867565     -6.255148      4.601607
  C      -7.084092     -5.145075      3.852289
  C      -7.639566     -4.985026      2.403327
  C      -9.160360     -4.704785      2.300875
  C      -9.305889     -3.869977      1.022517
  C      -8.080644     -2.949325      1.069886
  C      -6.957612     -3.872250      1.565548
  C      -7.274132     -3.863799      4.706204
  C      -2.849934    -10.130017      9.084924
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  C      -3.655715     -8.084948      7.827098
  N      -3.777626     -6.639562      7.670114
  C      -4.665633     -5.998514      8.642306
  C      -4.503866     -4.474627      8.556261
  C      -4.082072     -4.043640      7.151083
  C      -2.717581     -4.631467      6.698309
  C      -1.594832     -3.585002      6.955257
  C      -1.587755     -2.885738      8.329210
  C      -0.293147     -2.058212      8.302522
  C       0.697413     -2.878110      7.434359
  C      -0.126127     -4.051189      6.859065
  C      -2.516622     -5.921977      7.544754
  H       0.847664     -0.229401     -3.445154
  H      -0.347036     -1.337586     -4.151078
  H       0.938271     -1.969565     -3.101297
  H      -1.323198     -0.075015     -2.191147
  H      -0.042299     -0.700753     -1.147190
  H      -2.099320     -2.422284     -2.655993
  H      -0.819178     -3.053423     -1.607979
  H      -3.181620     -0.159893     -0.748272
  H      -3.980050     -1.388765     -1.762555
  H      -5.368269     -0.725076      0.232888
  H      -4.968316     -2.444189      0.251510
  H      -3.515441     -0.209491      1.766239
  H      -4.586522     -1.401379      2.509528
  H      -2.475452     -1.962452      4.015144
  H      -1.389382      0.220788      2.239320
  H      -2.190733      0.352615      3.804005
  H       0.488377      0.725758      3.695804
  H      -0.145069     -0.322225      4.982188
  H       0.906883     -1.250502      2.251461
  H       1.524951     -1.753753      3.837510
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  H      -0.357957     -3.319130      2.629409
  H      -0.926316     -2.773583      0.693656
  H      -1.248833     -1.040877      0.759396
  H      -9.875339     -0.528949      7.573963
  H     -10.641212     -0.381112      5.976727
  H     -11.593248     -0.926709      7.373253
  H     -10.253689     -3.028444      7.511865
  H     -10.979775     -2.889294      5.906166
  H      -8.092619     -2.133312      6.632093
  H      -8.847147     -1.880416      5.037768
  H      -9.375689     -5.032580      6.994566
  H      -7.778304     -4.368672      7.419849
  H      -6.632820     -6.129256      6.364001
  H      -8.151257     -6.984640      6.626035
  H      -7.586364     -7.257727      4.262929
  H      -8.927654     -6.134569      4.346691
  H      -7.453642     -5.951239      1.905243
  H      -9.759384     -5.625352      2.275047
  H      -9.493946     -4.118244      3.172487
  H      -9.244965     -4.521381      0.134589
  H     -10.260400     -3.327196      0.969589
  H      -8.254993     -2.141501      1.800215
  H      -7.835487     -2.477198      0.107857
  H      -6.194070     -3.326357      2.135466
  H      -6.434895     -4.325043      0.712013
  H      -6.409186     -3.777167      5.390946
  H      -7.274590     -2.970455      4.070500
  H      -3.858590    -10.571273      9.092595
  H      -2.316717    -10.503328      9.970222
  H      -2.327786    -10.513394      8.194354
  H      -3.418648     -8.246341      9.982717
  H      -1.895916     -8.187095      9.089223
  H      -3.145681     -8.475720      6.927659
  H      -4.677035     -8.505137      7.813791
  H      -4.463425     -6.328796      9.682182
  H      -5.701830     -6.295140      8.407189
  H      -3.770645     -4.128761      9.299120
  H      -5.455847     -3.987815      8.815842
  H      -4.852411     -4.400874      6.455845
  H      -4.058150     -2.948144      7.082764
  H      -1.757903     -2.796790      6.195453
  H      -1.537323     -3.640621      9.130742
  H      -2.477712     -2.268391      8.512789
  H      -0.488389     -1.080842      7.835429
  H       0.092718     -1.858211      9.311277
  H       1.555597     -3.240243      8.016413
  H       1.105127     -2.257858      6.622991
  H       0.010009     -4.945019      7.487801
  H       0.195525     -4.314997      5.846401
  H      -2.084434     -5.624875      8.524819
  H      -1.777786     -6.600305      7.098051
  N      -4.597910     -2.814254      4.474095
  N      -5.011793     -1.647017      4.923296
  H      -4.285674     -0.931909      5.013799
  H      -5.667764     -1.695740      5.709421
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.535437851097
  N      -3.087527     -3.597303      2.146596
  C      -2.927653     -4.570989      1.054170
  C      -2.282295     -5.810268      1.631721
  N      -3.094014     -6.239808      2.795079
  C      -4.243838     -7.059023      2.367830
  C      -5.362148     -6.915588      3.372025
  N      -5.610694     -5.497501      3.662460
  Mo     -4.003801     -4.315044      3.775822
  N      -2.785650     -4.971622      5.222003
  C      -1.689108     -5.804771      4.701823
  C      -2.277418     -6.900454      3.837811
  H      -1.095390     -6.252361      5.507022
  H      -0.983317     -5.200262      4.106987
  H      -2.934812     -7.531607      4.450555
  H      -1.503968     -7.536399      3.374776
  H      -6.250042     -7.386198      2.927243
  H      -5.139765     -7.464769      4.306006
  H      -4.591166     -6.674540      1.398290
  H      -3.944818     -8.113123      2.233179
  H      -2.336747     -4.162545      0.228612
  H      -3.908074     -4.818445      0.607955
  H      -1.273724     -5.558376      1.986536
  H      -2.200937     -6.630404      0.897983
  C       0.256978     -1.072333     -3.227140
  C      -0.644318     -0.895783     -2.006726
  C      -1.486551     -2.154159     -1.746395
  N      -2.408396     -2.127468     -0.611558
  C      -3.514123     -1.188776     -0.758594
  C      -4.529114     -1.418930      0.351461
  C      -3.862852     -1.242393      1.713730
  C      -2.645234     -2.168578      1.910655
  C      -1.835047     -1.741315      3.173497
  C      -1.439525     -0.242790      3.275577
  C      -0.052246     -0.236950      3.933242
  C       0.615609     -1.481518      3.340118
  C      -0.507320     -2.527100      3.381384
  C      -1.730480     -2.011620      0.672274
  C     -10.607629     -1.018191      6.872431
  C     -10.221670     -2.466541      6.577680
  C      -8.855845     -2.558446      5.903095
  N      -8.488646     -3.902222      5.475331
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  C      -7.831849     -6.286855      4.624534
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  C      -8.177658     -3.008062      1.086389
  C      -7.018811     -3.892616      1.571715
  C      -7.265273     -3.886300      4.686797
  C      -2.982516    -10.081006      9.112542
  C      -2.993083     -8.554189      9.073008
  C      -3.743071     -8.028312      7.839513
  N      -3.823545     -6.581859      7.668167
  C      -4.680940     -5.907870      8.646065
  C      -4.483482     -4.389471      8.539047
  C      -4.058324     -3.990642      7.125787
  C      -2.707736     -4.614707      6.680223
  C      -1.553660     -3.599734      6.925704
  C      -1.524509     -2.883332      8.290871
  C      -0.196071     -2.108821      8.265921
  C       0.758130     -2.955858      7.382698
  C      -0.101543     -4.113988      6.833543
  C      -2.542146     -5.906566      7.528585
  H       0.859943     -0.173444     -3.416802
  H      -0.336594     -1.273783     -4.132122
  H       0.949950     -1.917002     -3.090651
  H      -1.308898     -0.030080     -2.158371
  H      -0.027159     -0.667442     -1.122513
  H      -2.084551     -2.374503     -2.647223
  H      -0.806192     -3.013612     -1.601828
  H      -3.174067     -0.128155     -0.721471
  H      -3.967975     -1.349070     -1.748812
  H      -5.362922     -0.707523      0.248745
  H      -4.957299     -2.426423      0.254577
  H      -3.513069     -0.199722      1.791111
  H      -4.584668     -1.399665      2.523729
  H      -2.489197     -1.968447      4.026486
  H      -1.368382      0.218443      2.278646
  H      -2.180221      0.343405      3.838694
  H       0.504183      0.692877      3.749965
  H      -0.148844     -0.354744      5.026005
  H       0.916333     -1.279641      2.298863
  H       1.514705     -1.798220      3.887757
  H      -0.524864     -3.001264      4.371464
  H      -0.374008     -3.336935      2.651812
  H      -0.920919     -2.757732      0.702284
  H      -1.237882     -1.024328      0.781860
  H      -9.871432     -0.537281      7.534902
  H     -10.663287     -0.424043      5.947409
  H     -11.586867     -0.959534      7.366785
  H     -10.221263     -3.043342      7.515387
  H     -10.969575     -2.935460      5.917848
  H      -8.082075     -2.135836      6.594994
  H      -8.860254     -1.915420      5.006949
  H      -9.331616     -5.048537      7.012359
  H      -7.740010     -4.356818      7.415710
  H      -6.576087     -6.108167      6.368219
  H      -8.074406     -6.988336      6.664374
  H      -7.537938     -7.290530      4.300017
  H      -8.897055     -6.187047      4.381002
  H      -7.441062     -5.992085      1.903913
  H      -9.754134     -5.739381      2.301280
  H      -9.526965     -4.225691      3.197163
  H      -9.292246     -4.617672      0.157147
  H     -10.343964     -3.461113      1.000709
  H      -8.374767     -2.208566      1.819642
  H      -7.957114     -2.525562      0.123499
  H      -6.272854     -3.321296      2.141930
  H      -6.483118     -4.321510      0.713132
  H      -6.393126     -3.783549      5.359879
  H      -7.282293     -3.001568      4.036767
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  H      -2.439530    -10.459236      9.989797
  H      -2.499227    -10.497919      8.215158
  H      -3.458401     -8.162890      9.991614
  H      -1.957669     -8.175328      9.059761
  H      -3.265723     -8.446334      6.934121
  H      -4.776944     -8.415870      7.854611
  H      -4.470835     -6.230798      9.686761
  H      -5.727046     -6.184083      8.430963
  H      -3.737407     -4.052036      9.272813
  H      -5.422156     -3.876424      8.797178
  H      -4.839661     -4.344738      6.440855
  H      -4.013189     -2.897546      7.035651
  H      -1.692034     -2.817189      6.155184
  H      -1.511388     -3.628878      9.102322
  H      -2.389807     -2.228409      8.460104
  H      -0.352034     -1.116419      7.816407
  H       0.202264     -1.941015      9.275642
  H       1.621882     -3.331180      7.948004
  H       1.159941     -2.351090      6.556997
  H       0.009650     -4.999246      7.479028
  H       0.207923     -4.406353      5.823791
  H      -2.094149     -5.622201      8.503518
  H      -1.831769     -6.609053      7.076781
  N      -4.612976     -2.817675      4.460695
  N      -5.041403     -1.652106      4.901710
  H      -4.321912     -0.929677      4.992235
  H      -5.696747     -1.705604      5.687855
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.535558944055
  N      -3.043774     -3.605791      2.142902
  C      -2.876583     -4.576254      1.049692
  C      -2.242137     -5.817454      1.633837
  N      -3.073535     -6.244912      2.783503
  C      -4.222356     -7.052852      2.333701
  C      -5.351138     -6.911499      3.326451
  N      -5.594212     -5.494928      3.629755
  Mo     -3.981541     -4.320904      3.759817
  N      -2.783375     -4.984742      5.218574
  C      -1.688237     -5.827442      4.708982
  C      -2.277475     -6.915509      3.835913
  H      -1.108210     -6.281707      5.519569
  H      -0.969274     -5.229095      4.123273
  H      -2.950346     -7.540337      4.438706
  H      -1.504971     -7.559108      3.382039
  H      -6.235915     -7.371963      2.865358
  H      -5.144284     -7.472601      4.257102
  H      -4.555114     -6.656252      1.363955
  H      -3.928294     -8.107440      2.191770
  H      -2.272863     -4.169370      0.232616
  H      -3.852912     -4.818331      0.591575
  H      -1.238816     -5.568175      2.005404
  H      -2.151790     -6.636909      0.900678
  C       0.245628     -1.105121     -3.258894
  C      -0.655491     -0.923002     -2.038996
  C      -1.470475     -2.193235     -1.751098
  N      -2.388822     -2.164580     -0.613078
  C      -3.515078     -1.252359     -0.772617
  C      -4.522377     -1.485256      0.344164
  C      -3.855543     -1.274110      1.700811
  C      -2.620135     -2.173896      1.907577
  C      -1.813900     -1.727997      3.167913
  C      -1.476437     -0.216662      3.284937
  C      -0.089038     -0.165990      3.940258
  C       0.626300     -1.370881      3.321377
  C      -0.452533     -2.461815      3.350383
  C      -1.710416     -2.011188      0.666917
  C     -10.615595     -1.124981      6.958915
  C     -10.215399     -2.561820      6.629772
  C      -8.853071     -2.623079      5.944867
  N      -8.476123     -3.952821      5.483337
  C      -8.311688     -4.905867      6.586696
  C      -7.619920     -6.184528      6.082409
  C      -7.810562     -6.307843      4.574729
  C      -7.058838     -5.176941      3.824152
  C      -7.649010     -4.987335      2.395305
  C      -9.176840     -4.729441      2.337689
  C      -9.369792     -3.851911      1.094778
  C      -8.165679     -2.906323      1.154568
  C      -7.009949     -3.821803      1.593576
  C      -7.252696     -3.910212      4.692997
  C      -3.079866    -10.049232      9.158006
  C      -3.067806     -8.522957      9.102834
  C      -3.819202     -7.998062      7.869898
  N      -3.872152     -6.552454      7.681000
  C      -4.709665     -5.849107      8.655649
  C      -4.486961     -4.336090      8.523330
  C      -4.058217     -3.974387      7.101269
  C      -2.713358     -4.621630      6.673958
  C      -1.547758     -3.619572      6.913907
  C      -1.526940     -2.870707      8.261074
  C      -0.195475     -2.104546      8.223159
  C       0.766035     -2.997815      7.394253
  C      -0.102535     -4.155729      6.855653
  C      -2.576513     -5.908021      7.532824
  H       0.829290     -0.197974     -3.468440
  H      -0.346306     -1.336615     -4.157763
  H       0.956220     -1.932554     -3.108115
  H      -1.338375     -0.074590     -2.205489
  H      -0.040549     -0.664361     -1.161583
  H      -2.066847     -2.443132     -2.645287
  H      -0.772107     -3.035614     -1.593269
  H      -3.197460     -0.184333     -0.754510
  H      -3.968522     -1.438870     -1.758451
  H      -5.370825     -0.792575      0.232990
  H      -4.930466     -2.504083      0.265224
  H      -3.525018     -0.224196      1.760601
  H      -4.572815     -1.431977      2.515369
  H      -2.447902     -1.990906      4.024899
  H      -1.424884      0.256888      2.292469
  H      -2.237384      0.335102      3.855744
  H       0.428749      0.788954      3.774144
  H      -0.178192     -0.310072      5.031011
  H       0.911847     -1.138408      2.282115
  H       1.541221     -1.660026      3.857954
  H      -0.441603     -2.954870      4.331482
  H      -0.292443     -3.251731      2.604488
  H      -0.883501     -2.737370      0.707047
  H      -1.241716     -1.010443      0.760923
  H      -9.879823     -0.649623      7.625839
  H     -10.686245     -0.511115      6.047967
  H     -11.591376     -1.088989      7.462346
  H     -10.202443     -3.158622      7.555042
  H     -10.961954     -3.024892      5.964384
  H      -8.079622     -2.209544      6.642898
  H      -8.868747     -1.959048      5.064025
  H      -9.303258     -5.142348      6.997652
  H      -7.715689     -4.446474      7.410387
  H      -6.542453     -6.163883      6.313515
  H      -8.032099     -7.062246      6.599919
  H      -7.519756     -7.301972      4.220120
  H      -8.877796     -6.201121      4.340612
  H      -7.452977     -5.931003      1.858219
  H      -9.759484     -5.659304      2.293152
  H      -9.499939     -4.182044      3.237496
  H      -9.310831     -4.468986      0.182399
  H     -10.337645     -3.330879      1.080545
  H      -8.343512     -2.131618      1.919210
  H      -7.952614     -2.391003      0.207497
  H      -6.252453     -3.277815      2.177421
  H      -6.485148     -4.221705      0.713185
  H      -6.379567     -3.821322      5.367306
  H      -7.272909     -3.010157      4.062834
  H      -4.108958    -10.436509      9.213408
  H      -2.534724    -10.426691     10.034248
  H      -2.610858    -10.482615      8.260817
  H      -3.520379     -8.115410     10.020615
  H      -2.027038     -8.159656      9.078480
  H      -3.357707     -8.435955      6.965845
  H      -4.860488     -8.365022      7.898632
  H      -4.496971     -6.160675      9.699203
  H      -5.761928     -6.109196      8.451476
  H      -3.733799     -3.998047      9.248428
  H      -5.415874     -3.801763      8.772585
  H      -4.842378     -4.335865      6.423565
  H      -4.002967     -2.883759      6.984624
  H      -1.663875     -2.853895      6.122515
  H      -1.522458     -3.597281      9.089700
  H      -2.389567     -2.207468      8.408692
  H      -0.339697     -1.134288      7.723766
  H       0.187408     -1.890689      9.230028
  H       1.604324     -3.373769      7.996148
  H       1.205516     -2.427476      6.562466
  H      -0.015485     -5.030852      7.522030
  H       0.218149     -4.473521      5.856550
  H      -2.127080     -5.627199      8.506483
  H      -1.882931     -6.628660      7.089472
  N      -4.585439     -2.817885      4.438024
  N      -5.008444     -1.652077      4.877329
  H      -4.286924     -0.932544      4.972992
  H      -5.674863     -1.699784      5.654785
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.535689380969
  N      -3.054178     -3.617350      2.155495
  C      -2.884203     -4.593713      1.067645
  C      -2.253357     -5.832795      1.658585
  N      -3.092602     -6.253722      2.804021
  C      -4.243793     -7.054118      2.348139
  C      -5.373770     -6.909280      3.338307
  N      -5.609193     -5.492252      3.647654
  Mo     -3.992040     -4.323613      3.776002
  N      -2.791075     -4.984508      5.234224
  C      -1.706340     -5.843248      4.728602
  C      -2.305378     -6.928660      3.859608
  H      -1.133355     -6.300991      5.542326
  H      -0.978854     -5.255998      4.142222
  H      -2.985455     -7.544762      4.463356
  H      -1.538545     -7.581483      3.409250
  H      -6.260421     -7.362998      2.874211
  H      -5.172361     -7.475692      4.266901
  H      -4.571693     -6.651767      1.379180
  H      -3.954822     -8.109691      2.203120
  H      -2.277162     -4.192173      0.250873
  H      -3.858979     -4.836613      0.607034
  H      -1.251962     -5.583477      2.035283
  H      -2.160075     -6.655091      0.928983
  C       0.238785     -1.089278     -3.243141
  C      -0.667645     -0.917531     -2.025677
  C      -1.473177     -2.194930     -1.743336
  N      -2.396117     -2.175684     -0.608961
  C      -3.530992     -1.275209     -0.772219
  C      -4.538163     -1.519423      0.341937
  C      -3.876959     -1.295839      1.698797
  C      -2.635253     -2.185579      1.913500
  C      -1.832757     -1.723923      3.170871
  C      -1.471627     -0.215818      3.249737
  C      -0.091289     -0.169741      3.919281
  C       0.611279     -1.401430      3.339498
  C      -0.484801     -2.474450      3.385294
  C      -1.723659     -2.019101      0.673997
  C     -10.605280     -1.032567      6.882480
  C     -10.212489     -2.477101      6.578866
  C      -8.850006     -2.558157      5.896215
  N      -8.482658     -3.898488      5.458051
  C      -8.325916     -4.834206      6.578049
  C      -7.645691     -6.128183      6.097025
  C      -7.835874     -6.277091      4.592082
  C      -7.073164     -5.164707      3.824423
  C      -7.652273     -4.989394      2.389538
  C      -9.174862     -4.703021      2.320241
  C      -9.345236     -3.826843      1.073197
  C      -8.123683     -2.904735      1.135499
  C      -6.987021     -3.842190      1.580498
  C      -7.259021     -3.879417      4.666078
  C      -2.946524    -10.109724      9.127607
  C      -2.959813     -8.582985      9.087053
  C      -3.733328     -8.059082      7.867245
  N      -3.821482     -6.612169      7.696358
  C      -4.667000     -5.939168      8.685572
  C      -4.484709     -4.419969      8.564271
  C      -4.083338     -4.035085      7.139629
  C      -2.725274     -4.639953      6.694217
  C      -1.587752     -3.605626      6.936212
  C      -1.549667     -2.907869      8.310268
  C      -0.246436     -2.094957      8.266162
  C       0.716009     -2.913227      7.364343
  C      -0.126577     -4.081733      6.807669
  C      -2.544112     -5.932736      7.537676
  H       0.815588     -0.176876     -3.448601
  H      -0.348418     -1.323344     -4.144390
  H       0.955633     -1.911211     -3.092145
  H      -1.356934     -0.074379     -2.192346
  H      -0.057679     -0.655960     -1.145679
  H      -2.063885     -2.448542     -2.640202
  H      -0.768461     -3.031703     -1.583861
  H      -3.224711     -0.203939     -0.753408
  H      -3.979998     -1.466815     -1.759075
  H      -5.395701     -0.838666      0.227097
  H      -4.930768     -2.545069      0.265240
  H      -3.555000     -0.242981      1.754670
  H      -4.595526     -1.455272      2.511284
  H      -2.479331     -1.953234      4.027846
  H      -1.400669      0.227588      2.244549
  H      -2.229709      0.364563      3.795365
  H       0.443319      0.772388      3.734731
  H      -0.195156     -0.284036      5.012170
  H       0.910619     -1.200662      2.297513
  H       1.516084     -1.690548      3.892796
  H      -0.490574     -2.942543      4.378734
  H      -0.329924     -3.285641      2.661609
  H      -0.893980     -2.741783      0.716131
  H      -1.258615     -1.016546      0.769155
  H      -9.868393     -0.549691      7.542629
  H     -10.670663     -0.434219      5.960966
  H     -11.581932     -0.982540      7.382998
  H     -10.203855     -3.057559      7.514542
  H     -10.961287     -2.947368      5.921124
  H      -8.074318     -2.138318      6.587892
  H      -8.860196     -1.909306      5.004041
  H      -9.319285     -5.054816      6.993509
  H      -7.725507     -4.365488      7.393240
  H      -6.568588     -6.113229      6.327430
  H      -8.065897     -6.992585      6.630273
  H      -7.551417     -7.279117      4.255986
  H      -8.902060     -6.166718      4.353928
  H      -7.468756     -5.943279      1.866294
  H      -9.773382     -5.622794      2.275253
  H      -9.493816     -4.148049      3.216352
  H      -9.294336     -4.448241      0.163263
  H     -10.302782     -3.287334      1.052993
  H      -8.288927     -2.124937      1.898034
  H      -7.899317     -2.394736      0.188256
  H      -6.218980     -3.310735      2.163070
  H      -6.468185     -4.256450      0.702621
  H      -6.384803     -3.781213      5.337787
  H      -7.273830     -2.993766      4.015230
  H      -3.968469    -10.513943      9.191965
  H      -2.384465    -10.486614      9.993280
  H      -2.481964    -10.526833      8.220465
  H      -3.408880     -8.191727     10.013551
  H      -1.925432     -8.202779      9.055238
  H      -3.270654     -8.475760      6.953831
  H      -4.765759     -8.449638      7.900144
  H      -4.436558     -6.254986      9.724133
  H      -5.713932     -6.223998      8.489426
  H      -3.731443     -4.069721      9.282362
  H      -5.423444     -3.911706      8.830615
  H      -4.864497     -4.411583      6.466972
  H      -4.059035     -2.942535      7.031331
  H      -1.759467     -2.815285      6.180429
  H      -1.495493     -3.665041      9.109082
  H      -2.429425     -2.281733      8.509088
  H      -0.439248     -1.106943      7.821172
  H       0.163200     -1.917559      9.269546
  H       1.591261     -3.279262      7.917753
  H       1.100544     -2.292075      6.541776
  H       0.016849     -4.979754      7.432312
  H       0.170251     -4.344493      5.785457
  H      -2.087023     -5.651672      8.508779
  H      -1.839452     -6.631256      7.075130
  N      -4.589969     -2.815811      4.449325
  N      -5.009648     -1.648368      4.885858
  H      -4.286963     -0.929573      4.979060
  H      -5.675827     -1.692244      5.663757
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.535869352108
  N      -3.104845     -3.606652      2.150251
  C      -2.934939     -4.586583      1.065360
  C      -2.280531     -5.815627      1.652234
  N      -3.097065     -6.242893      2.811395
  C      -4.247971     -7.055854      2.375507
  C      -5.364298     -6.919952      3.381623
  N      -5.608004     -5.505414      3.695565
  Mo     -4.001546     -4.319118      3.792089
  N      -2.768186     -4.962448      5.231654
  C      -1.683959     -5.812962      4.710564
  C      -2.285289     -6.907579      3.854815
  H      -1.092420     -6.261901      5.516082
  H      -0.972968     -5.219724      4.110455
  H      -2.947461     -7.530112      4.471376
  H      -1.519159     -7.552908      3.392665
  H      -6.255165     -7.381077      2.932258
  H      -5.143839     -7.484766      4.306807
  H      -4.594772     -6.659668      1.410676
  H      -3.950647     -8.108903      2.229367
  H      -2.343247     -4.181792      0.239159
  H      -3.911712     -4.843556      0.617304
  H      -1.276886     -5.552563      2.012769
  H      -2.187392     -6.639341      0.923720
  C       0.232742     -1.076261     -3.230202
  C      -0.669870     -0.903648     -2.010177
  C      -1.502309     -2.167686     -1.746908
  N      -2.424888     -2.144868     -0.612970
  C      -3.539403     -1.217705     -0.762779
  C      -4.550283     -1.456766      0.349026
  C      -3.884547     -1.262099      1.708052
  C      -2.661850     -2.180172      1.911688
  C      -1.845226     -1.741065      3.166962
  C      -1.487414     -0.233498      3.270042
  C      -0.097382     -0.196301      3.920030
  C       0.599405     -1.415822      3.308947
  C      -0.493506     -2.492762      3.349120
  C      -1.748615     -2.023528      0.671437
  C     -10.631519     -1.014792      6.835489
  C     -10.238212     -2.462589      6.548274
  C      -8.867962     -2.552359      5.881978
  N      -8.494896     -3.897880      5.464513
  C      -8.341095     -4.817953      6.597618
  C      -7.655662     -6.117742      6.138837
  C      -7.835495     -6.290870      4.634956
  C      -7.074113     -5.185671      3.855799
  C      -7.638188     -5.042521      2.411159
  C      -9.156641     -4.740245      2.316978
  C      -9.303462     -3.886897      1.051256
  C      -8.068502     -2.982057      1.103761
  C      -6.949698     -3.925232      1.579568
  C      -7.270100     -3.885351      4.675060
  C      -3.011912    -10.114324      9.092439
  C      -3.000020     -8.587319      9.064071
  C      -3.742077     -8.041840      7.834117
  N      -3.812391     -6.592454      7.677599
  C      -4.664646     -5.920565      8.660278
  C      -4.463426     -4.401801      8.556480
  C      -4.045574     -4.004218      7.139828
  C      -2.693939     -4.623343      6.693818
  C      -1.544669     -3.602955      6.942453
  C      -1.510497     -2.900420      8.314379
  C      -0.195871     -2.105146      8.278912
  C       0.764273     -2.941270      7.391382
  C      -0.088977     -4.100622      6.831938
  C      -2.528851     -5.920850      7.534949
  H       0.828738     -0.173288     -3.422149
  H      -0.359126     -1.284535     -4.134697
  H       0.932207     -1.915170     -3.091643
  H      -1.341057     -0.043445     -2.163662
  H      -0.054569     -0.668630     -1.126408
  H      -2.097513     -2.396329     -2.647509
  H      -0.815172     -3.021112     -1.598638
  H      -3.210521     -0.153509     -0.729211
  H      -3.992764     -1.385960     -1.751853
  H      -5.394946     -0.758876      0.243310
  H      -4.959709     -2.473949      0.259943
  H      -3.540773     -0.216473      1.775729
  H      -4.605508     -1.415622      2.518608
  H      -2.479897     -1.989986      4.027992
  H      -1.434049      0.230693      2.273413
  H      -2.238813      0.333629      3.838580
  H       0.432841      0.749871      3.743222
  H      -0.185123     -0.327868      5.011948
  H       0.884928     -1.195425      2.267154
  H       1.511964     -1.712598      3.845221
  H      -0.485295     -2.981636      4.332136
  H      -0.346615     -3.288375      2.606596
  H      -0.937798     -2.768157      0.701853
  H      -1.256127     -1.035733      0.778308
  H      -9.902387     -0.529031      7.502056
  H     -10.682145     -0.423817      5.908261
  H     -11.614903     -0.958049      7.321760
  H     -10.241394     -3.035724      7.488339
  H     -10.980639     -2.937223      5.886365
  H      -8.100586     -2.123155      6.576750
  H      -8.868699     -1.914413      4.982097
  H      -9.336251     -5.033945      7.011178
  H      -7.745937     -4.336562      7.409294
  H      -6.579790     -6.096054      6.374525
  H      -8.075931     -6.975503      6.682445
  H      -7.541345     -7.296841      4.318826
  H      -8.900601     -6.192193      4.388164
  H      -7.459549     -6.011807      1.915588
  H      -9.764466     -5.654562      2.282921
  H      -9.479423     -4.164114      3.197763
  H      -9.255422     -4.527117      0.154313
  H     -10.252609     -3.333879      1.012749
  H      -8.231052     -2.183006      1.846551
  H      -7.829743     -2.495590      0.147503
  H      -6.177365     -3.393669      2.155322
  H      -6.433114     -4.367902      0.714610
  H      -6.398767     -3.768114      5.345881
  H      -7.289986     -3.011610      4.008936
  H      -4.041341    -10.502225      9.133080
  H      -2.473439    -10.507022      9.966063
  H      -2.536206    -10.532001      8.191398
  H      -3.460567     -8.196204      9.985120
  H      -1.959345     -8.223536      9.054678
  H      -3.265631     -8.454169      6.925640
  H      -4.778715     -8.421806      7.841433
  H      -4.452909     -6.248617      9.699285
  H      -5.711508     -6.193022      8.447292
  H      -3.711134     -4.069773      9.284601
  H      -5.398174     -3.885683      8.822016
  H      -4.828014     -4.356495      6.455551
  H      -4.000822     -2.911050      7.048542
  H      -1.696986     -2.812621      6.182904
  H      -1.473588     -3.654424      9.117402
  H      -2.384087     -2.261875      8.501187
  H      -0.371950     -1.118076      7.824999
  H       0.206476     -1.925537      9.284841
  H       1.627882     -3.317491      7.956107
  H       1.164909     -2.328500      6.571033
  H       0.035619     -4.995683      7.460385
  H       0.214773     -4.372011      5.814671
  H      -2.076535     -5.645969      8.511337
  H      -1.824261     -6.623037      7.075136
  N      -4.603964     -2.818002      4.476107
  N      -5.025900     -1.654882      4.924893
  H      -4.315249     -0.919773      4.975619
  H      -5.657376     -1.704196      5.730250
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.536072732061
  N      -3.080684     -3.598671      2.145108
  C      -2.911512     -4.574240      1.056840
  C      -2.267722     -5.809803      1.642358
  N      -3.091850     -6.235367      2.797645
  C      -4.240805     -7.047809      2.355546
  C      -5.364639     -6.906296      3.352622
  N      -5.607020     -5.490031      3.661169
  Mo     -3.996999     -4.309699      3.775995
  N      -2.776751     -4.958254      5.223345
  C      -1.690075     -5.808145      4.707465
  C      -2.286943     -6.900894      3.846119
  H      -1.103474     -6.258954      5.515628
  H      -0.975522     -5.213773      4.112809
  H      -2.953916     -7.523518      4.457515
  H      -1.517820     -7.546349      3.388854
  H      -6.253478     -7.365942      2.898022
  H      -5.153176     -7.469573      4.280831
  H      -4.579256     -6.654686      1.386597
  H      -3.944266     -8.101910      2.215530
  H      -2.313743     -4.168543      0.235038
  H      -3.887939     -4.823113      0.603587
  H      -1.263758     -5.554560      2.007401
  H      -2.177324     -6.632117      0.911922
  C       0.265479     -1.088336     -3.231077
  C      -0.639800     -0.912469     -2.013474
  C      -1.466393     -2.178925     -1.743168
  N      -2.392175     -2.152405     -0.611857
  C      -3.510179     -1.230956     -0.771809
  C      -4.522164     -1.462174      0.340994
  C      -3.859447     -1.256727      1.700119
  C      -2.636343     -2.172901      1.910904
  C      -1.825018     -1.734955      3.170674
  C      -1.463342     -0.228447      3.276477
  C      -0.076776     -0.195734      3.934122
  C       0.619704     -1.417742      3.327320
  C      -0.477077     -2.490935      3.361653
  C      -1.719740     -2.017374      0.672978
  C     -10.642620     -1.067520      6.890300
  C     -10.239233     -2.509338      6.587500
  C      -8.874161     -2.581353      5.908939
  N      -8.493603     -3.919573      5.475794
  C      -8.323763     -4.848384      6.599018
  C      -7.622872     -6.133817      6.124287
  C      -7.813831     -6.298252      4.620784
  C      -7.073612     -5.178209      3.843109
  C      -7.664948     -5.030189      2.408775
  C      -9.189250     -4.752015      2.347393
  C      -9.376083     -3.904118      1.083722
  C      -8.156768     -2.977218      1.110254
  C      -7.011760     -3.897083      1.569347
  C      -7.272798     -3.889440      4.680969
  C      -3.042719    -10.092891      9.098015
  C      -3.020576     -8.566099      9.062421
  C      -3.773994     -8.020995      7.839395
  N      -3.835029     -6.571978      7.677634
  C      -4.675217     -5.890821      8.664307
  C      -4.467433     -4.373577      8.550222
  C      -4.051792     -3.987871      7.129508
  C      -2.704212     -4.615829      6.684712
  C      -1.547126     -3.603102      6.929523
  C      -1.514449     -2.882387      8.291962
  C      -0.190761     -2.102009      8.256358
  C       0.764712     -2.955938      7.380815
  C      -0.095664     -4.116008      6.834517
  C      -2.546828     -5.911924      7.528108
  H       0.857212     -0.183600     -3.427913
  H      -0.324138     -1.305236     -4.135034
  H       0.968915     -1.922882     -3.086296
  H      -1.315098     -0.056704     -2.173756
  H      -0.027124     -0.668480     -1.130328
  H      -2.058203     -2.416811     -2.643620
  H      -0.775435     -3.027845     -1.587221
  H      -3.185473     -0.165224     -0.748497
  H      -3.961465     -1.410698     -1.759867
  H      -5.367790     -0.766611      0.228484
  H      -4.929554     -2.480642      0.259950
  H      -3.517709     -0.210192      1.762232
  H      -4.581768     -1.406666      2.510321
  H      -2.465376     -1.981270      4.028298
  H      -1.402202      0.235643      2.280328
  H      -2.216415      0.340607      3.840825
  H       0.457363      0.748841      3.760571
  H      -0.170748     -0.327407      5.025608
  H       0.911904     -1.198600      2.287116
  H       1.528132     -1.717513      3.868878
  H      -0.476712     -2.978351      4.345518
  H      -0.328198     -3.288222      2.621385
  H      -0.904082     -2.756332      0.710239
  H      -1.235340     -1.025444      0.774652
  H      -9.911285     -0.580346      7.553481
  H     -10.708101     -0.469550      5.968470
  H     -11.621507     -1.023810      7.386946
  H     -10.229658     -3.090227      7.522774
  H     -10.983126     -2.984466      5.927615
  H      -8.104345     -2.152081      6.601063
  H      -8.887634     -1.935429      5.014827
  H      -9.314363     -5.081740      7.013960
  H      -7.731973     -4.367358      7.413233
  H      -6.545099     -6.096901      6.350515
  H      -8.024986     -7.001639      6.665695
  H      -7.509335     -7.297644      4.293620
  H      -8.882215     -6.211450      4.383157
  H      -7.482232     -5.992309      1.901344
  H      -9.782818     -5.676264      2.328363
  H      -9.502351     -4.179870      3.234358
  H      -9.335028     -4.545192      0.187075
  H     -10.335454     -3.367943      1.063580
  H      -8.319889     -2.177949      1.852759
  H      -7.945715     -2.490611      0.147577
  H      -6.244017     -3.349096      2.135048
  H      -6.496256     -4.326651      0.697623
  H      -6.400254     -3.777579      5.350647
  H      -7.299563     -3.006847      4.027589
  H      -4.074212    -10.473265      9.154614
  H      -2.494947    -10.485381      9.965922
  H      -2.582294    -10.517869      8.192426
  H      -3.466825     -8.167517      9.987263
  H      -1.977558     -8.209515      9.038646
  H      -3.312321     -8.441033      6.926887
  H      -4.813641     -8.392277      7.861916
  H      -4.455309     -6.214294      9.703046
  H      -5.725121     -6.159915      8.461788
  H      -3.711840     -4.040469      9.274144
  H      -5.399062     -3.851587      8.814951
  H      -4.837607     -4.343234      6.450724
  H      -4.003033     -2.895464      7.029331
  H      -1.687226     -2.821959      6.158055
  H      -1.491661     -3.626116      9.104968
  H      -2.382145     -2.231797      8.464360
  H      -0.352810     -1.116146      7.794728
  H       0.208333     -1.919855      9.263166
  H       1.625554     -3.330427      7.950920
  H       1.170676     -2.356989      6.552683
  H       0.017373     -5.003351      7.477909
  H       0.210804     -4.405683      5.822943
  H      -2.089897     -5.638870      8.502239
  H      -1.850424     -6.621312      7.067439
  N      -4.598963     -2.805730      4.454288
  N      -5.021769     -1.639710      4.894291
  H      -4.304128     -0.914330      4.974653
  H      -5.679522     -1.685946      5.678873
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.536049697180
  N      -3.064081     -3.606274      2.154084
  C      -2.894772     -4.576507      1.061484
  C      -2.253880     -5.815659      1.642700
  N      -3.083944     -6.245449      2.792306
  C      -4.234158     -7.050199      2.339373
  C      -5.361651     -6.911343      3.332277
  N      -5.599303     -5.496463      3.652537
  Mo     -3.985097     -4.323160      3.779026
  N      -2.769438     -4.980063      5.225669
  C      -1.686586     -5.834913      4.708996
  C      -2.286675     -6.920480      3.840785
  H      -1.104998     -6.292583      5.516540
  H      -0.966658     -5.242087      4.119254
  H      -2.959489     -7.542087      4.446954
  H      -1.519526     -7.568287      3.383486
  H      -6.250625     -7.362991      2.870223
  H      -5.156870     -7.483770      4.256441
  H      -4.566442     -6.648811      1.371632
  H      -3.941197     -8.104440      2.193298
  H      -2.295126     -4.168140      0.242369
  H      -3.871328     -4.821279      0.606005
  H      -1.251146     -5.563399      2.013174
  H      -2.161571     -6.634369      0.908517
  C       0.231593     -1.043391     -3.230400
  C      -0.676136     -0.882277     -2.012563
  C      -1.475891     -2.164813     -1.737200
  N      -2.401014     -2.154305     -0.604944
  C      -3.538635     -1.257571     -0.766091
  C      -4.543045     -1.506886      0.349667
  C      -3.882494     -1.282173      1.706844
  C      -2.642010     -2.174438      1.918647
  C      -1.835627     -1.718728      3.175718
  C      -1.485149     -0.208734      3.266510
  C      -0.102010     -0.159477      3.930457
  C       0.606268     -1.381432      3.337654
  C      -0.482463     -2.462552      3.378075
  C      -1.730303     -2.003129      0.679083
  C     -10.610118     -1.039666      6.869785
  C     -10.211820     -2.484226      6.573741
  C      -8.850794     -2.563901      5.888026
  N      -8.475613     -3.906113      5.462785
  C      -8.301709     -4.826453      6.592463
  C      -7.608431     -6.118006      6.123510
  C      -7.808401     -6.291372      4.622360
  C      -7.065401     -5.180527      3.834301
  C      -7.661890     -5.040087      2.401989
  C      -9.182623     -4.742356      2.348617
  C      -9.368326     -3.906471      1.077153
  C      -8.136545     -2.995685      1.083338
  C      -6.999502     -3.923800      1.546696
  C      -7.258319     -3.884390      4.662015
  C      -3.071552    -10.096802      9.119929
  C      -3.036739     -8.570426      9.077212
  C      -3.795926     -8.024111      7.858415
  N      -3.844299     -6.575637      7.691401
  C      -4.671717     -5.882316      8.680287
  C      -4.455670     -4.367498      8.551395
  C      -4.043229     -4.000398      7.125268
  C      -2.697462     -4.636362      6.686817
  C      -1.537374     -3.627532      6.932411
  C      -1.511458     -2.897756      8.290150
  C      -0.185256     -2.121702      8.257298
  C       0.773220     -2.984976      7.394202
  C      -0.087296     -4.146460      6.850741
  C      -2.550837     -5.929458      7.534653
  H       0.804199     -0.127205     -3.430886
  H      -0.354133     -1.275642     -4.133093
  H       0.952417     -1.862605     -3.083458
  H      -1.369269     -0.041361     -2.175146
  H      -0.068013     -0.622482     -1.130765
  H      -2.063366     -2.417969     -2.636361
  H      -0.767202     -2.998630     -1.579454
  H      -3.237282     -0.184920     -0.747355
  H      -3.987848     -1.450706     -1.752595
  H      -5.404508     -0.831225      0.236297
  H      -4.925938     -2.535440      0.273643
  H      -3.561588     -0.228927      1.764561
  H      -4.600785     -1.443343      2.518866
  H      -2.475672     -1.960332      4.034771
  H      -1.422470      0.244492      2.265359
  H      -2.244866      0.361457      3.820755
  H       0.425970      0.787446      3.750822
  H      -0.200151     -0.282216      5.022784
  H       0.900803     -1.169786      2.296544
  H       1.514929     -1.669095      3.885405
  H      -0.481681     -2.940757      4.366370
  H      -0.324663     -3.265607      2.645993
  H      -0.900167     -2.725665      0.716069
  H      -1.265553     -1.001446      0.778784
  H      -9.873748     -0.549877      7.525447
  H     -10.679962     -0.447389      5.944564
  H     -11.585899     -0.990666      7.372052
  H     -10.198355     -3.059248      7.512677
  H     -10.960491     -2.961882      5.921114
  H      -8.076306     -2.130776      6.572481
  H      -8.868288     -1.924725      4.989118
  H      -9.290617     -5.053151      7.015161
  H      -7.703395     -4.341061      7.399270
  H      -6.528992     -6.084029      6.342670
  H      -8.011034     -6.980256      6.673433
  H      -7.511518     -7.294641      4.300623
  H      -8.877517     -6.199763      4.389301
  H      -7.494938     -6.009482      1.903155
  H      -9.787766     -5.659274      2.345200
  H      -9.481705     -4.156781      3.231833
  H      -9.344135     -4.558115      0.187505
  H     -10.320478     -3.357490      1.059234
  H      -8.284412     -2.184810      1.816489
  H      -7.928028     -2.523509      0.113017
  H      -6.223253     -3.378035      2.103270
  H      -6.492370     -4.367922      0.677152
  H      -6.382368     -3.768075      5.326548
  H      -7.286568     -3.007539      4.000640
  H      -4.105771    -10.467911      9.187480
  H      -2.519366    -10.490104      9.984681
  H      -2.622877    -10.529847      8.212243
  H      -3.471800     -8.163905     10.003905
  H      -1.991033     -8.222461      9.043096
  H      -3.346557     -8.452443      6.943639
  H      -4.839042     -8.385044      7.892046
  H      -4.444293     -6.198149      9.719804
  H      -5.725115     -6.146628      8.489840
  H      -3.694542     -4.032069      9.268686
  H      -5.383035     -3.837246      8.814275
  H      -4.830833     -4.362610      6.452117
  H      -3.992658     -2.909197      7.010885
  H      -1.669326     -2.850845      6.154951
  H      -1.495922     -3.636084      9.108348
  H      -2.378308     -2.243425      8.452523
  H      -0.341731     -1.139160      7.786634
  H       0.207947     -1.932501      9.265150
  H       1.629187     -3.358022      7.972547
  H       1.185882     -2.392830      6.564254
  H       0.018394     -5.030198      7.501615
  H       0.224776     -4.444146      5.843083
  H      -2.091159     -5.657139      8.506859
  H      -1.862651     -6.647067      7.076727
  N      -4.583562     -2.820837      4.464359
  N      -5.002192     -1.656589      4.911084
  H      -4.282624     -0.933981      4.994881
  H      -5.660657     -1.704853      5.694739
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6235.576224217548
  N      -3.079065     -3.613938      2.137079
  C      -2.904837     -4.588235      1.049389
  C      -2.261895     -5.822156      1.639058
  N      -3.096145     -6.246765      2.787518
  C      -4.243995     -7.052392      2.330948
  C      -5.375150     -6.912940      3.319312
  N      -5.613172     -5.497790      3.642258
  Mo     -4.000171     -4.322492      3.764582
  N      -2.782311     -4.964883      5.214428
  C      -1.702118     -5.828055      4.706052
  C      -2.303898     -6.917097      3.842958
  H      -1.124589     -6.282838      5.518112
  H      -0.977886     -5.241880      4.114751
  H      -2.980893     -7.532634      4.450828
  H      -1.537402     -7.570387      3.392349
  H      -6.262689     -7.363203      2.853602
  H      -5.174413     -7.487640      4.243051
  H      -4.572084     -6.651789      1.361400
  H      -3.950200     -8.106618      2.186819
  H      -2.304925     -4.181962      0.229423
  H      -3.880199     -4.837914      0.593681
  H      -1.261339     -5.564974      2.012198
  H      -2.164830     -6.644948      0.910360
  C       0.291122     -1.078126     -3.217392
  C      -0.622700     -0.909441     -2.005137
  C      -1.443054     -2.181386     -1.741478
  N      -2.375967     -2.162989     -0.615518
  C      -3.499760     -1.249824     -0.779823
  C      -4.514514     -1.491944      0.328087
  C      -3.861696     -1.280183      1.691051
  C      -2.633932     -2.189195      1.908169
  C      -1.825830     -1.748407      3.169190
  C      -1.478066     -0.239187      3.279498
  C      -0.094854     -0.196970      3.943471
  C       0.615718     -1.408375      3.331837
  C      -0.470631     -2.492339      3.356476
  C      -1.711964     -2.028472      0.674028
  C     -10.598807     -1.075876      6.940698
  C     -10.203210     -2.516568      6.622912
  C      -8.847020     -2.588263      5.926832
  N      -8.476614     -3.925764      5.483053
  C      -8.297580     -4.860318      6.600783
  C      -7.614012     -6.149167      6.111589
  C      -7.824593     -6.301887      4.609508
  C      -7.079516     -5.184357      3.831782
  C      -7.679398     -5.018540      2.404512
  C      -9.197142     -4.704436      2.361359
  C      -9.379758     -3.849872      1.102414
  C      -8.140342     -2.949973      1.117835
  C      -7.008918     -3.892586      1.567516
  C      -7.264115     -3.897018      4.673900
  C      -3.017266    -10.082675      9.115308
  C      -3.002182     -8.556072      9.070014
  C      -3.773673     -8.021277      7.853928
  N      -3.840580     -6.573777      7.685605
  C      -4.673486     -5.889046      8.675599
  C      -4.483469     -4.371176      8.536878
  C      -4.078667     -4.009144      7.107410
  C      -2.720765     -4.622400      6.675374
  C      -1.577164     -3.594955      6.922123
  C      -1.555702     -2.873123      8.283788
  C      -0.246478     -2.070016      8.244079
  C       0.724394     -2.914990      7.376279
  C      -0.118923     -4.087411      6.828465
  C      -2.555883     -5.911957      7.523564
  H       0.878387     -0.169504     -3.409571
  H      -0.291605     -1.297529     -4.125212
  H       0.998832     -1.908487     -3.069412
  H      -1.302319     -0.057816     -2.168684
  H      -0.017183     -0.662588     -1.117880
  H      -2.027759     -2.421573     -2.645992
  H      -0.747872     -3.026327     -1.583146
  H      -3.184324     -0.181439     -0.753662
  H      -3.945136     -1.431936     -1.770191
  H      -5.368243     -0.807254      0.211129
  H      -4.905897     -2.517205      0.246427
  H      -3.529217     -0.231016      1.756597
  H      -4.588647     -1.436756      2.496565
  H      -2.462229     -2.002883      4.026893
  H      -1.416180      0.226959      2.284289
  H      -2.238420      0.322428      3.841433
  H       0.431007      0.753724      3.778390
  H      -0.192290     -0.336986      5.033852
  H       0.909046     -1.180350      2.293809
  H       1.525412     -1.702504      3.874376
  H      -0.466778     -2.986964      4.336867
  H      -0.312552     -3.282964      2.610986
  H      -0.895074     -2.766024      0.712922
  H      -1.230200     -1.035774      0.780831
  H      -9.858415     -0.595111      7.598448
  H     -10.674210     -0.470976      6.024160
  H     -11.571518     -1.033315      7.449500
  H     -10.183970     -3.103669      7.554295
  H     -10.956585     -2.985153      5.969220
  H      -8.067510     -2.164052      6.611261
  H      -8.870054     -1.938409      5.035660
  H      -9.284153     -5.088433      7.028355
  H      -7.691061     -4.386835      7.408523
  H      -6.533210     -6.123873      6.324118
  H      -8.018023     -7.015631      6.653879
  H      -7.536153     -7.302059      4.272269
  H      -8.894710     -6.200850      4.383797
  H      -7.522229     -5.980373      1.888184
  H      -9.810733     -5.615640      2.348880
  H      -9.487682     -4.129606      3.254148
  H      -9.365812     -4.489018      0.203550
  H     -10.326838     -3.291835      1.096472
  H      -8.279966     -2.147410      1.861714
  H      -7.932890     -2.466280      0.153057
  H      -6.232215     -3.358698      2.136040
  H      -6.499438     -4.324021      0.692655
  H      -6.383091     -3.789302      5.333649
  H      -7.294276     -3.013747      4.020307
  H      -4.046358    -10.466627      9.188540
  H      -2.455871    -10.467546      9.977885
  H      -2.567514    -10.511429      8.206125
  H      -3.438461     -8.153482      9.997827
  H      -1.961243     -8.194549      9.031093
  H      -3.323243     -8.445089      6.937653
  H      -4.812240     -8.394661      7.892818
  H      -4.434688     -6.195522      9.715437
  H      -5.723165     -6.171855      8.492005
  H      -3.727714     -4.018038      9.250777
  H      -5.419473     -3.854705      8.796312
  H      -4.858267     -4.393341      6.437301
  H      -4.049932     -2.918269      6.982505
  H      -1.727586     -2.815852      6.150382
  H      -1.516867     -3.616487      9.096717
  H      -2.434455     -2.238229      8.458481
  H      -0.425348     -1.091372      7.773175
  H       0.147617     -1.871882      9.249772
  H       1.586677     -3.277409      7.951923
  H       1.127499     -2.313275      6.548425
  H       0.005367     -4.975032      7.471453
  H       0.192129     -4.371423      5.816202
  H      -2.098484     -5.633698      8.494705
  H      -1.860223     -6.620987      7.065084
  N      -4.601842     -2.816208      4.439061
  N      -5.021721     -1.650164      4.877883
  H      -4.304565     -0.924282      4.954140
  H      -5.679251     -1.693411      5.662695
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.536085911064
  N      -3.074803     -3.611911      2.141097
  C      -2.900601     -4.585604      1.053258
  C      -2.257496     -5.819948      1.642366
  N      -3.092471     -6.245046      2.790023
  C      -4.240045     -7.050081      2.331688
  C      -5.372271     -6.911126      3.318831
  N      -5.610342     -5.496120      3.642632
  Mo     -3.997025     -4.321325      3.767733
  N      -2.780901     -4.965230      5.218120
  C      -1.700268     -5.828186      4.710322
  C      -2.301456     -6.916350      3.845747
  H      -1.123721     -6.283767      5.522675
  H      -0.975292     -5.241613      4.120272
  H      -2.979267     -7.532069      4.452522
  H      -1.534708     -7.569563      3.395459
  H      -6.259408     -7.360824      2.851782
  H      -5.172710     -7.486601      4.242332
  H      -4.567024     -6.648615      1.362114
  H      -3.946364     -8.104260      2.187024
  H      -2.300371     -4.179025      0.233638
  H      -3.875763     -4.835877      0.597167
  H      -1.256993     -5.563005      2.015878
  H      -2.160282     -6.642301      0.913203
  C       0.277046     -1.081631     -3.225688
  C      -0.633983     -0.912426     -2.011343
  C      -1.450451     -2.185775     -1.742048
  N      -2.380089     -2.166858     -0.613614
  C      -3.507120     -1.258328     -0.776323
  C      -4.517686     -1.501049      0.334528
  C      -3.862354     -1.282091      1.694122
  C      -2.630729     -2.186936      1.909842
  C      -1.816414     -1.741858      3.168037
  C      -1.468505     -0.232302      3.275994
  C      -0.082036     -0.189691      3.933557
  C       0.625910     -1.401151      3.318954
  C      -0.460209     -2.485170      3.349401
  C      -1.711621     -2.027486      0.672001
  C     -10.600345     -1.076155      6.937577
  C     -10.204391     -2.516679      6.619355
  C      -8.847202     -2.588082      5.925163
  N      -8.476257     -3.925327      5.480925
  C      -8.298740     -4.860853      6.598139
  C      -7.614572     -6.149397      6.108793
  C      -7.823249     -6.300805      4.606367
  C      -7.077101     -5.182687      3.830572
  C      -7.676010     -5.015475      2.402986
  C      -9.193808     -4.701374      2.359363
  C      -9.376077     -3.845581      1.101281
  C      -8.136866     -2.945591      1.118216
  C      -7.005303     -3.888506      1.567432
  C      -7.262657     -3.896019      4.673440
  C      -3.024002    -10.088706      9.112772
  C      -3.007183     -8.562023      9.070071
  C      -3.776265     -8.024688      7.853608
  N      -3.842192     -6.576887      7.686638
  C      -4.676321     -5.893087      8.676253
  C      -4.486232     -4.375069      8.539285
  C      -4.079824     -4.011769      7.110582
  C      -2.721285     -4.624208      6.679301
  C      -1.579007     -3.595745      6.927702
  C      -1.559417     -2.875208      8.290077
  C      -0.251566     -2.069927      8.251702
  C       0.721030     -2.912255      7.383342
  C      -0.120005     -4.085670      6.834064
  C      -2.557000     -5.914746      7.526811
  H       0.861374     -0.171913     -3.421592
  H      -0.307480     -1.304776     -4.131428
  H       0.987380     -1.909729     -3.077578
  H      -1.316231     -0.063025     -2.175103
  H      -0.026711     -0.661737     -1.126336
  H      -2.037220     -2.429823     -2.644255
  H      -0.752028     -3.029265     -1.584447
  H      -3.194843     -0.184627     -0.754636
  H      -3.955527     -1.444844     -1.764197
  H      -5.374358     -0.820390      0.217973
  H      -4.903505     -2.528648      0.258660
  H      -3.534036     -0.230703      1.756049
  H      -4.586830     -1.438762      2.502003
  H      -2.448204     -1.995810      4.029384
  H      -1.411107      0.233485      2.280371
  H      -2.226301      0.329458      3.841228
  H       0.442877      0.761046      3.765715
  H      -0.173944     -0.329852      5.024536
  H       0.914346     -1.173582      2.279465
  H       1.538203     -1.694920      3.857350
  H      -0.451185     -2.978779      4.330350
  H      -0.305235     -3.276535      2.603995
  H      -0.893426     -2.763922      0.709167
  H      -1.230671     -1.033606      0.774020
  H      -9.860927     -0.595868      7.596758
  H     -10.674359     -0.470613      6.021346
  H     -11.573814     -1.033874      7.444946
  H     -10.186582     -3.104434      7.550345
  H     -10.956869     -2.984714      5.964238
  H      -8.068615     -2.164420      6.610981
  H      -8.868892     -1.937581      5.034423
  H      -9.285892     -5.089270      7.024214
  H      -7.693280     -4.388063      7.407073
  H      -6.534067     -6.124373      6.322679
  H      -8.019356     -7.016276      6.649836
  H      -7.534437     -7.300707      4.268616
  H      -8.893063     -6.199488      4.379349
  H      -7.518466     -5.976731      1.885703
  H      -9.807268     -5.612637      2.345678
  H      -9.484851     -4.127541      3.252608
  H      -9.361711     -4.483761      0.201740
  H     -10.323208     -3.287622      1.095562
  H      -8.276975     -2.143859      1.862897
  H      -7.929643     -2.460746      0.153990
  H      -6.229089     -3.355033      2.136934
  H      -6.495288     -4.318926      0.692369
  H      -6.382511     -3.788881      5.334419
  H      -7.291818     -3.012225      4.020452
  H      -4.053647    -10.471632      9.183722
  H      -2.464400    -10.475690      9.975558
  H      -2.573335    -10.516427      8.203555
  H      -3.444540     -8.160496      9.997836
  H      -1.965815     -8.201556      9.033350
  H      -3.324710     -8.447681      6.937508
  H      -4.815134     -8.397461      7.890283
  H      -4.438872     -6.200761      9.716051
  H      -5.725751     -6.175746      8.491099
  H      -3.731422     -4.022499      9.254413
  H      -5.422618     -3.858946      8.798047
  H      -4.858629     -4.395482      6.439269
  H      -4.051196     -2.920800      6.986725
  H      -1.730223     -2.816003      6.156763
  H      -1.519949     -3.619372      9.102246
  H      -2.439287     -2.241917      8.464909
  H      -0.431944     -1.091124      7.781727
  H       0.141821     -1.872189      9.257750
  H       1.583848     -3.273690      7.958807
  H       1.122839     -2.308644      6.556071
  H       0.005557     -4.973790      7.476063
  H       0.191824     -4.368056      5.821560
  H      -2.100388     -5.637070      8.498693
  H      -1.860692     -6.623495      7.068403
  N      -4.600045     -2.816626      4.444627
  N      -5.020472     -1.651455      4.885211
  H      -4.303578     -0.925448      4.963005
  H      -5.678339     -1.696221      5.669631
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.535622974646
  N      -3.071822     -3.603530      2.174668
  C      -2.919404     -4.571373      1.076985
  C      -2.284109     -5.819656      1.645801
  N      -3.103238     -6.247509      2.804254
  C      -4.261667     -7.049636      2.366288
  C      -5.380263     -6.900432      3.367808
  N      -5.610058     -5.482817      3.678265
  Mo     -3.987602     -4.320363      3.802770
  N      -2.768023     -4.994911      5.238237
  C      -1.687227     -5.842079      4.706094
  C      -2.294494     -6.925945      3.841451
  H      -1.093328     -6.300538      5.504308
  H      -0.977989     -5.244041      4.109182
  H      -2.959782     -7.550016      4.453153
  H      -1.531559     -7.571309      3.373726
  H      -6.275640     -7.352160      2.917362
  H      -5.169064     -7.465807      4.294638
  H      -4.600887     -6.652501      1.399360
  H      -3.974777     -8.106084      2.223791
  H      -2.324197     -4.164216      0.254147
  H      -3.901384     -4.806620      0.628829
  H      -1.274485     -5.578663      2.004517
  H      -2.208541     -6.636103      0.906882
  C       0.205199     -1.019041     -3.215974
  C      -0.697351     -0.862310     -1.993785
  C      -1.498042     -2.144843     -1.721359
  N      -2.418299     -2.137910     -0.585493
  C      -3.555453     -1.239669     -0.737936
  C      -4.555540     -1.491266      0.380960
  C      -3.888270     -1.274130      1.735976
  C      -2.649462     -2.170753      1.938086
  C      -1.840141     -1.719633      3.194942
  C      -1.473364     -0.213440      3.281957
  C      -0.089353     -0.177684      3.945658
  C       0.604873     -1.408818      3.355830
  C      -0.495888     -2.477260      3.403591
  C      -1.741874     -1.994637      0.696063
  C     -10.645113     -0.959858      6.764726
  C     -10.249541     -2.411319      6.500613
  C      -8.881847     -2.507799      5.830746
  N      -8.505043     -3.857844      5.432716
  C      -8.344220     -4.759087      6.579067
  C      -7.640690     -6.056771      6.141613
  C      -7.819259     -6.259928      4.642026
  C      -7.075454     -5.159807      3.841828
  C      -7.658933     -5.056868      2.399381
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  C      -8.147526     -3.050710      1.029267
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  N      -3.799550     -6.614459      7.696460
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  H       0.778399     -0.102764     -3.414338
  H      -0.384476     -1.246149     -4.117393
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  N      -4.569994     -2.817527      4.500660
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  H      -4.250122     -0.935568      5.040192
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141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.536177163926
  N      -3.082956     -3.603501      2.150842
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  N      -2.772078     -4.957819      5.226629
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  C      -2.294202     -6.904892      3.851371
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  H      -2.180914     -6.636788      0.917864
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  H      -2.552602    -10.536131      8.176345
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  H      -4.790811     -8.416852      7.861810
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  H      -1.702979     -2.823794      6.168497
  H      -1.495905     -3.633729      9.112901
  H      -2.393560     -2.241286      8.477621
  H      -0.369815     -1.115637      7.808753
  H       0.199812     -1.925477      9.270446
  H       1.619802     -3.319567      7.942164
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141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.536184248183
  N      -3.081366     -3.609504      2.146026
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  C      -2.270705     -5.819127      1.638858
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  H      -0.186847     -0.317777      5.024938
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  H      -2.528352    -10.533553      8.185831
  H      -3.417908     -8.190118      9.987467
  H      -1.936085     -8.218982      9.027205
  H      -3.286812     -8.461751      6.926061
  H      -4.780391     -8.426366      7.874201
  H      -4.418492     -6.234009      9.714712
  H      -5.705308     -6.213153      8.490287
  H      -3.723630     -4.051182      9.262275
  H      -5.415836     -3.895252      8.807172
  H      -4.849542     -4.411532      6.444394
  H      -4.046996     -2.937584      7.004290
  H      -1.713976     -2.829106      6.153291
  H      -1.542423     -3.608027      9.108064
  H      -2.440035     -2.228532      8.445654
  H      -0.414588     -1.094259      7.797955
  H       0.139001     -1.887502      9.274823
  H       1.588399     -3.282433      7.980159
  H       1.130391     -2.323174      6.572930
  H       0.004206     -4.980694      7.504072
  H       0.205766     -4.389185      5.846959
  H      -2.081369     -5.647668      8.497206
  H      -1.837398     -6.629283      7.064669
  N      -4.590859     -2.812873      4.459254
  N      -5.003751     -1.646109      4.904656
  H      -4.281971     -0.924957      4.982445
  H      -5.658319     -1.689825      5.691819
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -5924.257276039222
  N      -3.081993     -3.609480      2.150748
  C      -2.918528     -4.581903      1.059787
  C      -2.276109     -5.820367      1.640885
  N      -3.102734     -6.244072      2.795405
  C      -4.256126     -7.047819      2.348265
  C      -5.381931     -6.901258      3.341636
  N      -5.615958     -5.483902      3.658446
  Mo     -3.997131     -4.317175      3.781524
  N      -2.775024     -4.969648      5.221983
  C      -1.695924     -5.827514      4.703946
  C      -2.302222     -6.916068      3.843442
  H      -1.109981     -6.282569      5.509969
  H      -0.979027     -5.237115      4.107967
  H      -2.973810     -7.533311      4.455389
  H      -1.538257     -7.567549      3.385921
  H      -6.273836     -7.351899      2.884224
  H      -5.176447     -7.471093      4.267251
  H      -4.587677     -6.650529      1.378638
  H      -3.966665     -8.103655      2.207237
  H      -2.324684     -4.174861      0.235683
  H      -3.897807     -4.828777      0.611120
  H      -1.271133     -5.568879      2.005756
  H      -2.189267     -6.641945      0.909420
  C       0.270006     -1.064209     -3.212002
  C      -0.639286     -0.902228     -1.995496
  C      -1.459912     -2.175018     -1.736608
  N      -2.389018     -2.162191     -0.607796
  C      -3.517978     -1.255533     -0.767490
  C      -4.525680     -1.500814      0.345544
  C      -3.867244     -1.276707      1.703360
  C      -2.638065     -2.184547      1.917409
  C      -1.823948     -1.739390      3.174383
  C      -1.469259     -0.231170      3.275841
  C      -0.085185     -0.192091      3.938381
  C       0.619036     -1.410767      3.333828
  C      -0.472881     -2.489376      3.365051
  C      -1.720009     -2.026384      0.678581
  C     -10.628578     -1.019760      6.864557
  C     -10.229543     -2.464659      6.570861
  C      -8.865978     -2.546017      5.890251
  N      -8.490630     -3.889287      5.468375
  C      -8.320100     -4.808395      6.599753
  C      -7.625093     -6.100247      6.134731
  C      -7.823493     -6.278891      4.633891
  C      -7.082526     -5.168719      3.842864
  C      -7.681722     -5.027826      2.412249
  C      -9.199282     -4.713408      2.360222
  C      -9.379297     -3.888302      1.081667
  C      -8.139070     -2.989121      1.077926
  C      -7.008879     -3.920470      1.552412
  C      -7.272060     -3.870558      4.668655
  C      -2.963912    -10.117206      9.095212
  C      -2.963317     -8.590268      9.061579
  C      -3.730188     -8.053658      7.843293
  N      -3.811437     -6.605666      7.685777
  C      -4.654034     -5.936244      8.677277
  C      -4.478610     -4.415094      8.549435
  C      -4.073674     -4.034776      7.124500
  C      -2.712024     -4.635166      6.685071
  C      -1.572236     -3.603958      6.931580
  C      -1.552697     -2.878025      8.290945
  C      -0.239250     -2.080179      8.254973
  C       0.728426     -2.923036      7.381328
  C      -0.114615     -4.098304      6.841154
  C      -2.534353     -5.927321      7.528870
  H       0.857539     -0.154967     -3.400399
  H      -0.316080     -1.277302     -4.119148
  H       0.977445     -1.896137     -3.071746
  H      -1.318707     -0.048919     -2.151121
  H      -0.030227     -0.661467     -1.109019
  H      -2.047790     -2.409394     -2.640591
  H      -0.764327     -3.021844     -1.586466
  H      -3.208738     -0.182479     -0.747001
  H      -3.968176     -1.442430     -1.754650
  H      -5.386319     -0.825160      0.229488
  H      -4.904869     -2.530755      0.272318
  H      -3.537325     -0.225771      1.760639
  H      -4.588921     -1.429691      2.514168
  H      -2.459782     -1.985761      4.035293
  H      -1.406583      0.229701      2.278288
  H      -2.226472      0.336813      3.835654
  H       0.445301      0.754934      3.767019
  H      -0.182209     -0.324813      5.029592
  H       0.913643     -1.190486      2.294544
  H       1.527176     -1.706129      3.878284
  H      -0.471191     -2.978311      4.348381
  H      -0.318476     -3.285066      2.624222
  H      -0.903443     -2.764569      0.714527
  H      -1.237393     -1.033837      0.782120
  H      -9.895456     -0.529950      7.523755
  H     -10.693706     -0.427636      5.938920
  H     -11.606862     -0.970246      7.361870
  H     -10.220263     -3.039076      7.510180
  H     -10.975991     -2.942277      5.915709
  H      -8.093651     -2.112240      6.576665
  H      -8.879852     -1.908217      4.990304
  H      -9.310406     -5.035366      7.019137
  H      -7.725020     -4.321931      7.408238
  H      -6.545955     -6.063592      6.353790
  H      -8.026208     -6.961018      6.688016
  H      -7.523095     -7.282283      4.315688
  H      -8.892489     -6.191198      4.398565
  H      -7.525535     -5.999271      1.913856
  H      -9.813314     -5.624471      2.368978
  H      -9.490237     -4.117984      3.239097
  H      -9.365761     -4.547684      0.197613
  H     -10.325593     -3.329179      1.061830
  H      -8.280374     -2.169307      1.802204
  H      -7.931567     -2.528209      0.101992
  H      -6.235530     -3.373671      2.112353
  H      -6.495857     -4.371379      0.689934
  H      -6.396629     -3.754944      5.333615
  H      -7.296939     -2.994850      4.005149
  H      -3.989854    -10.511591      9.156439
  H      -2.406340    -10.503325      9.959707
  H      -2.502233    -10.534602      8.186737
  H      -3.411072     -8.198889      9.988773
  H      -1.925716     -8.218365      9.033638
  H      -3.267858     -8.465401      6.927418
  H      -4.764752     -8.438794      7.870446
  H      -4.414643     -6.246603      9.715927
  H      -5.700151     -6.229601      8.490101
  H      -3.728408     -4.060320      9.268480
  H      -5.420361     -3.910080      8.810806
  H      -4.849942     -4.415817      6.448349
  H      -4.049885     -2.942488      7.014005
  H      -1.720585     -2.827405      6.156894
  H      -1.520583     -3.618234      9.106978
  H      -2.429723     -2.238934      8.459567
  H      -0.413538     -1.097326      7.791360
  H       0.156282     -1.890959      9.261830
  H       1.596617     -3.281143      7.950745
  H       1.122229     -2.320653      6.549663
  H       0.008776     -4.981011      7.489365
  H       0.195696     -4.389902      5.830870
  H      -2.079170     -5.646543      8.501257
  H      -1.828812     -6.627062      7.069159
  N      -4.589812     -2.811059      4.464306
  N      -4.999646     -1.643143      4.910296
  H      -4.276871     -0.922433      4.984459
  H      -5.651978     -1.685030      5.699387
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.535652605327
  N      -3.083872     -3.610339      2.173690
  C      -2.936555     -4.581530      1.079079
  C      -2.300471     -5.827248      1.651977
  N      -3.119446     -6.245519      2.814365
  C      -4.279138     -7.049213      2.381227
  C      -5.402301     -6.888469      3.376748
  N      -5.630292     -5.467021      3.678142
  Mo     -4.003650     -4.312517      3.803547
  N      -2.782966     -4.977277      5.238122
  C      -1.699593     -5.822607      4.711426
  C      -2.307412     -6.914294      3.855497
  H      -1.101562     -6.273936      5.511184
  H      -0.994694     -5.224832      4.108945
  H      -2.971076     -7.534271      4.472712
  H      -1.544197     -7.562113      3.391563
  H      -6.298172     -7.340030      2.926776
  H      -5.196029     -7.448492      4.308055
  H      -4.612783     -6.661435      1.408555
  H      -3.995179     -8.107917      2.250238
  H      -2.348495     -4.176003      0.250141
  H      -3.921234     -4.820720      0.638839
  H      -1.289585     -5.585742      2.006858
  H      -2.228840     -6.648948      0.918787
  C       0.251812     -1.019808     -3.189171
  C      -0.647810     -0.872954     -1.963737
  C      -1.477895     -2.143199     -1.723871
  N      -2.400014     -2.143335     -0.589648
  C      -3.527821     -1.232422     -0.731239
  C      -4.527145     -1.487232      0.386788
  C      -3.857421     -1.268512      1.739428
  C      -2.634030     -2.186224      1.939452
  C      -1.810488     -1.749801      3.191324
  C      -1.448072     -0.244096      3.299019
  C      -0.062473     -0.217184      3.959830
  C       0.634077     -1.433495      3.343216
  C      -0.462917     -2.507145      3.371975
  C      -1.722429     -2.028091      0.694829
  C     -10.681642     -0.958291      6.778588
  C     -10.279660     -2.407219      6.509021
  C      -8.910403     -2.497108      5.840968
  N      -8.524266     -3.846387      5.449192
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  C      -7.645948     -6.035960      6.165223
  C      -7.830857     -6.249283      4.666450
  C      -7.097415     -5.148648      3.856858
  C      -7.693721     -5.048645      2.420958
  C      -9.206949     -4.717396      2.351467
  C      -9.374280     -3.956573      1.032455
  C      -8.124655     -3.071706      0.987851
  C      -7.005030     -3.985760      1.518024
  C      -7.300398     -3.835178      4.657875
  C      -2.877393    -10.140074      9.090878
  C      -2.913350     -8.613470      9.070413
  C      -3.670146     -8.084815      7.842368
  N      -3.779542     -6.637741      7.692872
  C      -4.640623     -5.990458      8.681376
  C      -4.490379     -4.463225      8.567430
  C      -4.079901     -4.056832      7.150492
  C      -2.714872     -4.643133      6.701332
  C      -1.574396     -3.610387      6.930873
  C      -1.500163     -2.912160      8.301388
  C      -0.199752     -2.096770      8.211925
  C       0.735232     -2.922955      7.286556
  C      -0.122154     -4.102466      6.780167
  C      -2.515983     -5.931642      7.546118
  H       0.846306     -0.112456     -3.364100
  H      -0.342052     -1.210242     -4.096232
  H       0.952451     -1.860539     -3.069458
  H      -1.320611     -0.010766     -2.098149
  H      -0.030507     -0.654817     -1.077230
  H      -2.073264     -2.355316     -2.628344
  H      -0.788781     -2.998512     -1.593936
  H      -3.216880     -0.160567     -0.703337
  H      -3.986256     -1.408395     -1.716642
  H      -5.391177     -0.814451      0.280974
  H      -4.901541     -2.518097      0.311704
  H      -3.520232     -0.219630      1.795297
  H      -4.572692     -1.417548      2.556180
  H      -2.443046     -1.997035      4.055031
  H      -1.384755      0.221586      2.303748
  H      -2.201162      0.324912      3.863251
  H       0.472344      0.728817      3.796580
  H      -0.156972     -0.361030      5.049773
  H       0.925083     -1.206729      2.304365
  H       1.543154     -1.736744      3.881626
  H      -0.461448     -3.000907      4.352278
  H      -0.314084     -3.299403      2.626519
  H      -0.915344     -2.777021      0.719544
  H      -1.227054     -1.042832      0.804655
  H      -9.954451     -0.459734      7.437807
  H     -10.737979     -0.378838      5.844434
  H     -11.664424     -0.901663      7.266064
  H     -10.277710     -2.967804      7.456390
  H     -11.020433     -2.894777      5.854811
  H      -8.145876     -2.045794      6.524881
  H      -8.919607     -1.877421      4.928579
  H      -9.349862     -4.970716      7.012685
  H      -7.775093     -4.235391      7.404089
  H      -6.569672     -5.981041      6.392678
  H      -8.041013     -6.889154      6.734164
  H      -7.516877     -7.256174      4.370757
  H      -8.898555     -6.178620      4.421071
  H      -7.550665     -6.039694      1.958201
  H      -9.833206     -5.618603      2.406805
  H      -9.491016     -4.074201      3.197869
  H      -9.366413     -4.659443      0.182755
  H     -10.314094     -3.388415      0.981268
  H      -8.262269     -2.213796      1.666650
  H      -7.909694     -2.665279     -0.010613
  H      -6.236407     -3.416367      2.060986
  H      -6.483673     -4.479316      0.685076
  H      -6.431056     -3.700060      5.325662
  H      -7.327878     -2.972477      3.978260
  H      -3.894339    -10.559886      9.127638
  H      -2.328235    -10.520599      9.963186
  H      -2.387502    -10.537695      8.188422
  H      -3.387652     -8.241141      9.992421
  H      -1.884793     -8.216636      9.064654
  H      -3.182176     -8.479274      6.932107
  H      -4.695632     -8.493417      7.847825
  H      -4.401675     -6.304550      9.719098
  H      -5.678907     -6.303624      8.484262
  H      -3.754266     -4.102499      9.297915
  H      -5.443555     -3.977279      8.824650
  H      -4.850887     -4.432681      6.465750
  H      -4.061813     -2.963469      7.059823
  H      -1.749232     -2.819197      6.176784
  H      -1.415836     -3.667608      9.099842
  H      -2.376139     -2.289161      8.526370
  H      -0.406119     -1.112712      7.764494
  H       0.239300     -1.910560      9.201001
  H       1.633879     -3.275598      7.810239
  H       1.080573     -2.309640      6.441658
  H       0.028996     -4.983196      7.421758
  H       0.146726     -4.395194      5.758012
  H      -2.072063     -5.641290      8.522042
  H      -1.790816     -6.615871      7.091918
  N      -4.584718     -2.802407      4.487300
  N      -4.982845     -1.629100      4.933069
  H      -4.255015     -0.912313      5.004371
  H      -5.636937     -1.663161      5.720969
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.533971818334
  N      -3.084743     -3.626984      2.116525
  C      -2.925272     -4.597536      1.024154
  C      -2.280752     -5.836131      1.602834
  N      -3.104108     -6.260146      2.760005
  C      -4.258696     -7.056481      2.307977
  C      -5.377884     -6.916126      3.306687
  N      -5.609413     -5.501022      3.639977
  Mo     -3.989299     -4.334940      3.753036
  N      -2.763481     -4.984413      5.191603
  C      -1.697582     -5.862473      4.674324
  C      -2.313491     -6.942677      3.810191
  H      -1.121351     -6.325504      5.481293
  H      -0.968882     -5.284349      4.080354
  H      -2.993843     -7.554035      4.419683
  H      -1.555485     -7.601901      3.353819
  H      -6.270165     -7.363455      2.850191
  H      -5.167246     -7.495529      4.225330
  H      -4.591933     -6.648382      1.343209
  H      -3.971105     -8.111062      2.155972
  H      -2.330635     -4.190628      0.199913
  H      -3.906117     -4.842428      0.576384
  H      -1.274151     -5.586062      1.964694
  H      -2.196756     -6.656318      0.870212
  C       0.305143     -1.143187     -3.236808
  C      -0.612190     -0.969018     -2.027764
  C      -1.435536     -2.238841     -1.760434
  N      -2.372775     -2.212946     -0.637788
  C      -3.498765     -1.305002     -0.815281
  C      -4.515110     -1.534479      0.293507
  C      -3.865773     -1.302253      1.654968
  C      -2.635631     -2.206900      1.883334
  C      -1.825443     -1.766308      3.148416
  C      -1.459561     -0.260780      3.256468
  C      -0.080787     -0.233853      3.929755
  C       0.619561     -1.455867      3.325359
  C      -0.479849     -2.526613      3.346193
  C      -1.710529     -2.060805      0.649585
  C     -10.562350     -1.055519      6.959578
  C     -10.163680     -2.491747      6.624656
  C      -8.791851     -2.565613      5.957960
  N      -8.436742     -3.902765      5.499342
  C      -8.290329     -4.855667      6.606429
  C      -7.630221     -6.152462      6.106974
  C      -7.840091     -6.283977      4.604866
  C      -7.071373     -5.172451      3.837961
  C      -7.676352     -4.953724      2.421359
  C      -9.191819     -4.628479      2.397820
  C      -9.372884     -3.732042      1.167975
  C      -8.131585     -2.834614      1.215862
  C      -7.002847     -3.793723      1.635285
  C      -7.217347     -3.894924      4.698664
  C      -2.901783    -10.123436      9.076931
  C      -2.920877     -8.596449      9.038684
  C      -3.691444     -8.073025      7.816912
  N      -3.790373     -6.626989      7.653726
  C      -4.648181     -5.963012      8.639145
  C      -4.496091     -4.444539      8.499680
  C      -4.094085     -4.073770      7.072652
  C      -2.714480     -4.646297      6.653952
  C      -1.631471     -3.561519      6.934848
  C      -1.742103     -2.807720      8.276838
  C      -0.471330     -1.944473      8.320277
  C       0.595135     -2.739540      7.522638
  C      -0.141728     -3.968175      6.945262
  C      -2.521112     -5.934256      7.501665
  H       0.894270     -0.235929     -3.430411
  H      -0.275244     -1.365058     -4.145638
  H       1.011632     -1.973954     -3.083949
  H      -1.290075     -0.117130     -2.196797
  H      -0.009011     -0.719007     -1.139619
  H      -2.017329     -2.482679     -2.666000
  H      -0.741400     -3.084663     -1.596486
  H      -3.185460     -0.231346     -0.803251
  H      -3.942284     -1.501620     -1.803594
  H      -5.371189     -0.854856      0.165417
  H      -4.902059     -2.563544      0.225053
  H      -3.536474     -0.251396      1.708811
  H      -4.594231     -1.451912      2.461032
  H      -2.467812     -2.010307      4.004359
  H      -1.384412      0.201440      2.260413
  H      -2.216818      0.312295      3.811235
  H       0.457558      0.710107      3.765849
  H      -0.188359     -0.369494      5.020413
  H       0.922143     -1.234633      2.288483
  H       1.522281     -1.759456      3.874513
  H      -0.486165     -3.018587      4.328845
  H      -0.327018     -3.321410      2.603684
  H      -0.892709     -2.797047      0.696715
  H      -1.230007     -1.066008      0.744836
  H      -9.844875     -0.589810      7.652146
  H     -10.604943     -0.432440      6.053067
  H     -11.552112     -1.019473      7.435102
  H     -10.171306     -3.096459      7.545455
  H     -10.904606     -2.944057      5.945544
  H      -8.020731     -2.164866      6.665203
  H      -8.787883     -1.900713      5.077405
  H      -9.286682     -5.068083      7.019351
  H      -7.683124     -4.407334      7.428046
  H      -6.548369     -6.153549      6.319458
  H      -8.053507     -7.016749      6.638281
  H      -7.568441     -7.285448      4.262294
  H      -8.908535     -6.161995      4.378721
  H      -7.524101     -5.893548      1.864884
  H      -9.811232     -5.534854      2.360180
  H      -9.472066     -4.080489      3.311041
  H      -9.359084     -4.340720      0.247811
  H     -10.319296     -3.173107      1.180519
  H      -8.271024     -2.057067      1.986653
  H      -7.921126     -2.318133      0.269196
  H      -6.232172     -3.283236      2.233557
  H      -6.485520     -4.187649      0.746833
  H      -6.335377     -3.826774      5.365314
  H      -7.213028     -3.000076      4.058640
  H      -3.922872    -10.530796      9.136755
  H      -2.341432    -10.499579      9.944048
  H      -2.432188    -10.537724      8.170861
  H      -3.376084     -8.208645      9.963275
  H      -1.888006     -8.210629      9.013032
  H      -3.223230     -8.483300      6.903762
  H      -4.722785     -8.469161      7.844489
  H      -4.411761     -6.260945      9.681913
  H      -5.691323     -6.267752      8.449686
  H      -3.751268     -4.070311      9.215564
  H      -5.445312     -3.952271      8.755688
  H      -4.859080     -4.474986      6.393958
  H      -4.092949     -2.980431      6.948359
  H      -1.775961     -2.809562      6.135007
  H      -1.737069     -3.529153      9.109407
  H      -2.658366     -2.208207      8.366069
  H      -0.666136     -0.975771      7.835230
  H      -0.153122     -1.727685      9.349149
  H       1.443101     -3.040717      8.152395
  H       1.008996     -2.125041      6.708429
  H      -0.007087     -4.837240      7.617620
  H       0.253161     -4.247413      5.963299
  H      -2.074679     -5.644104      8.473503
  H      -1.806646     -6.626585      7.046000
  N      -4.577907     -2.831222      4.444326
  N      -4.988144     -1.670035      4.898107
  H      -4.266277     -0.951488      4.978901
  H      -5.631642     -1.722988      5.692590
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.535748492170
  N      -3.097089     -3.617712      2.146445
  C      -2.950035     -4.597024      1.060011
  C      -2.297440     -5.828721      1.643397
  N      -3.122652     -6.251333      2.799157
  C      -4.281596     -7.046105      2.350641
  C      -5.400147     -6.897356      3.351506
  N      -5.629622     -5.478687      3.665353
  Mo     -4.004917     -4.318815      3.784250
  N      -2.777156     -4.972630      5.220587
  C      -1.705304     -5.837184      4.697242
  C      -2.322214     -6.925153      3.845091
  H      -1.115689     -6.292349      5.500969
  H      -0.989366     -5.252445      4.094406
  H      -2.996161     -7.532156      4.464722
  H      -1.565916     -7.585139      3.387285
  H      -6.295083     -7.347223      2.899276
  H      -5.189577     -7.465535      4.277083
  H      -4.614996     -6.641196      1.384810
  H      -3.998683     -8.102892      2.203536
  H      -2.368908     -4.195832      0.224257
  H      -3.936874     -4.850279      0.631934
  H      -1.295007     -5.568594      2.009379
  H      -2.205077     -6.653114      0.915949
  C       0.305972     -1.060185     -3.181170
  C      -0.609476     -0.905007     -1.968342
  C      -1.440956     -2.174450     -1.727973
  N      -2.375415     -2.167297     -0.603619
  C      -3.499102     -1.253857     -0.760935
  C      -4.513158     -1.498051      0.346294
  C      -3.856674     -1.276044      1.703980
  C      -2.636049     -2.194817      1.918645
  C      -1.827650     -1.754056      3.177677
  C      -1.450150     -0.251751      3.278363
  C      -0.074905     -0.230986      3.958888
  C       0.618130     -1.455848      3.357436
  C      -0.485857     -2.522332      3.375097
  C      -1.710356     -2.044642      0.684051
  C     -10.656267     -0.991087      6.811157
  C     -10.261554     -2.442035      6.538187
  C      -8.890458     -2.536548      5.875970
  N      -8.520884     -3.883651      5.460116
  C      -8.379581     -4.805130      6.593486
  C      -7.679984     -6.101826      6.144643
  C      -7.837893     -6.284490      4.638149
  C      -7.097278     -5.164567      3.859371
  C      -7.692469     -5.017275      2.427824
  C      -9.210576     -4.706293      2.370808
  C      -9.386129     -3.853325      1.109481
  C      -8.143040     -2.958112      1.125721
  C      -7.017232     -3.905970      1.575893
  C      -7.285273     -3.874716      4.687447
  C      -2.859890    -10.130005      9.066568
  C      -2.886799     -8.603385      9.047528
  C      -3.669990     -8.070009      7.836561
  N      -3.772932     -6.623210      7.682743
  C      -4.622850     -5.967237      8.677237
  C      -4.472954     -4.444827      8.552780
  C      -4.082155     -4.055256      7.127198
  C      -2.710914     -4.631767      6.681441
  C      -1.581873     -3.586980      6.908849
  C      -1.574398     -2.813464      8.242113
  C      -0.263542     -2.013039      8.184872
  C       0.715632     -2.889296      7.358273
  C      -0.122868     -4.080038      6.844509
  C      -2.507646     -5.923773      7.518995
  H       0.901425     -0.153314     -3.355864
  H      -0.276097     -1.258862     -4.094315
  H       1.006358     -1.898926     -3.045973
  H      -1.281835     -0.045159     -2.118041
  H      -0.003868     -0.678413     -1.075645
  H      -2.026285     -2.394098     -2.637390
  H      -0.752047     -3.028805     -1.584896
  H      -3.183306     -0.179298     -0.736902
  H      -3.947724     -1.434219     -1.749766
  H      -5.370952     -0.819826      0.227736
  H      -4.893646     -2.527369      0.271849
  H      -3.522123     -0.226045      1.763570
  H      -4.584172     -1.425082      2.515498
  H      -2.473000     -1.994398      4.027318
  H      -1.369265      0.205629      2.280220
  H      -2.204979      0.330673      3.826529
  H       0.470519      0.709500      3.798793
  H      -0.189253     -0.364888      5.048451
  H       0.923062     -1.235323      2.321143
  H       1.518596     -1.763623      3.907521
  H      -0.501727     -3.011390      4.357764
  H      -0.335223     -3.318178      2.633686
  H      -0.901447     -2.791422      0.720899
  H      -1.216765     -1.057737      0.792622
  H      -9.912587     -0.487199      7.447919
  H     -10.735916     -0.416877      5.875287
  H     -11.626552     -0.932763      7.323042
  H     -10.265082     -3.005829      7.483946
  H     -11.002491     -2.923899      5.879841
  H      -8.122944     -2.105580      6.569207
  H      -8.888608     -1.901418      4.973909
  H      -9.380020     -5.028770      6.989986
  H      -7.801641     -4.322258      7.416320
  H      -6.606913     -6.073901      6.392069
  H      -8.100745     -6.959298      6.687965
  H      -7.511234     -7.282540      4.329204
  H      -8.902268     -6.216905      4.376631
  H      -7.531463     -5.986084      1.925662
  H      -9.822082     -5.619055      2.356164
  H      -9.509533     -4.131407      3.260373
  H      -9.374728     -4.493258      0.211111
  H     -10.330175     -3.290209      1.101200
  H      -8.280867     -2.155066      1.869448
  H      -7.934642     -2.474830      0.160929
  H      -6.232508     -3.375242      2.135391
  H      -6.518442     -4.350940      0.702098
  H      -6.422895     -3.774108      5.371547
  H      -7.283200     -2.993879      4.030936
  H      -3.878150    -10.543261      9.128633
  H      -2.291355    -10.514463      9.924630
  H      -2.395358    -10.530475      8.152109
  H      -3.337732     -8.228653      9.980349
  H      -1.856349     -8.212221      9.018074
  H      -3.208472     -8.472016      6.916264
  H      -4.698849     -8.469921      7.868503
  H      -4.374231     -6.274606      9.714694
  H      -5.665203     -6.276800      8.495212
  H      -3.725850     -4.078190      9.268431
  H      -5.421702     -3.956104      8.819671
  H      -4.854251     -4.450870      6.454695
  H      -4.079477     -2.963257      7.017721
  H      -1.726155     -2.836981      6.107005
  H      -1.543422     -3.523640      9.084007
  H      -2.453789     -2.171207      8.383702
  H      -0.436869     -1.052285      7.676356
  H       0.121440     -1.777988      9.186079
  H       1.571572     -3.230757      7.955545
  H       1.126053     -2.317831      6.514982
  H      -0.004103     -4.943659      7.518230
  H       0.195511     -4.400874      5.845254
  H      -2.050666     -5.639015      8.489434
  H      -1.792974     -6.609813      7.053252
  N      -4.591848     -2.810295      4.472288
  N      -5.000409     -1.648659      4.927750
  H      -4.275635     -0.932014      5.010536
  H      -5.647897     -1.701053      5.723856
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.535361848572
  N      -3.086883     -3.583005      2.153102
  C      -2.911129     -4.554347      1.063619
  C      -2.266608     -5.788956      1.652197
  N      -3.108308     -6.216442      2.796585
  C      -4.261193     -7.010807      2.331480
  C      -5.391053     -6.881851      3.322001
  N      -5.627006     -5.469377      3.652709
  Mo     -4.012103     -4.293359      3.777260
  N      -2.794801     -4.942594      5.224844
  C      -1.714978     -5.801935      4.705571
  C      -2.330458     -6.893876      3.856912
  H      -1.122431     -6.251796      5.508997
  H      -1.003736     -5.214087      4.100197
  H      -3.018363     -7.488146      4.473098
  H      -1.574031     -7.565084      3.413935
  H      -6.280861     -7.327888      2.854013
  H      -5.187974     -7.462964      4.240866
  H      -4.589449     -6.599289      1.367119
  H      -3.972133     -8.064611      2.173791
  H      -2.308803     -4.141643      0.248262
  H      -3.883228     -4.801918      0.600321
  H      -1.267779     -5.530463      2.027956
  H      -2.166019     -6.612065      0.922700
  C       0.322360     -1.167837     -3.211107
  C      -0.597364     -0.978978     -2.006204
  C      -1.423433     -2.245931     -1.726204
  N      -2.359381     -2.205554     -0.603297
  C      -3.476876     -1.292238     -0.792543
  C      -4.497732     -1.486498      0.318277
  C      -3.841684     -1.257549      1.680721
  C      -2.620286     -2.172957      1.921900
  C      -1.792154     -1.725080      3.172951
  C      -1.403769     -0.225014      3.243226
  C      -0.002513     -0.199949      3.868448
  C       0.660885     -1.451204      3.285712
  C      -0.456922     -2.499134      3.367564
  C      -1.695422     -2.046142      0.684649
  C     -10.618859     -1.071279      6.979705
  C     -10.237542     -2.505095      6.622435
  C      -8.868634     -2.573179      5.954094
  N      -8.492834     -3.904913      5.500250
  C      -8.318490     -4.848759      6.610547
  C      -7.618425     -6.123501      6.110423
  C      -7.838858     -6.265552      4.608684
  C      -7.089033     -5.150098      3.837269
  C      -7.691277     -4.988879      2.408428
  C      -9.212558     -4.687793      2.363512
  C      -9.403286     -3.826565      1.110453
  C      -8.164593     -2.925223      1.122111
  C      -7.029490     -3.869423      1.555589
  C      -7.279631     -3.867250      4.693029
  C      -2.865305    -10.129787      9.047161
  C      -2.919156     -8.603482      9.036775
  C      -3.687868     -8.077717      7.815617
  N      -3.804951     -6.630642      7.674013
  C      -4.675945     -5.996537      8.662912
  C      -4.543049     -4.469582      8.549463
  C      -4.137879     -4.066052      7.130714
  C      -2.753998     -4.618405      6.693376
  C      -1.636422     -3.564661      6.941141
  C      -1.634830     -2.810251      8.284812
  C      -0.331434     -1.997102      8.234108
  C       0.654282     -2.853538      7.393897
  C      -0.174558     -4.045545      6.867661
  C      -2.545812     -5.914185      7.529707
  H       0.911443     -0.262912     -3.414460
  H      -0.255708     -1.401347     -4.118236
  H       1.028590     -1.996183     -3.046100
  H      -1.274452     -0.128585     -2.186111
  H       0.004283     -0.719484     -1.120139
  H      -2.005947     -2.498269     -2.628762
  H      -0.730598     -3.090751     -1.553262
  H      -3.154372     -0.222473     -0.802534
  H      -3.923171     -1.501331     -1.777057
  H      -5.336435     -0.787339      0.182948
  H      -4.906742     -2.505464      0.261195
  H      -3.511818     -0.206004      1.732091
  H      -4.569735     -1.396767      2.484937
  H      -2.432194     -1.946986      4.041233
  H      -1.358041      0.218458      2.236966
  H      -2.135924      0.365997      3.812617
  H       0.544371      0.729024      3.655141
  H      -0.072563     -0.299225      4.965442
  H       0.942555     -1.267570      2.235776
  H       1.570962     -1.754677      3.822612
  H      -0.449888     -2.953190      4.366706
  H      -0.331651     -3.322840      2.652662
  H      -0.887670     -2.792496      0.740457
  H      -1.203664     -1.056026      0.770879
  H      -9.921176     -0.646566      7.717898
  H     -10.603629     -0.420770      6.091945
  H     -11.627980     -1.023510      7.411101
  H     -10.247872     -3.124399      7.532630
  H     -10.982777     -2.939343      5.936514
  H      -8.102356     -2.164061      6.661856
  H      -8.869334     -1.909815      5.072703
  H      -9.307071     -5.089747      7.026148
  H      -7.723295     -4.380054      7.429158
  H      -6.536722     -6.081597      6.314354
  H      -8.004902     -7.000496      6.648514
  H      -7.558843     -7.266340      4.263486
  H      -8.908576     -6.153767      4.389167
  H      -7.530487     -5.952947      1.896972
  H      -9.817813     -5.604668      2.344390
  H      -9.509916     -4.122061      3.259408
  H      -9.395894     -4.459474      0.207324
  H     -10.350525     -3.268511      1.114105
  H      -8.300219     -2.128579      1.872714
  H      -7.969426     -2.432910      0.158887
  H      -6.241580     -3.335622      2.107081
  H      -6.538376     -4.307788      0.674521
  H      -6.401460     -3.763750      5.356335
  H      -7.305767     -2.979344      4.047054
  H      -3.877158    -10.561760      9.088131
  H      -2.305390    -10.510229      9.912724
  H      -2.377516    -10.515797      8.138419
  H      -3.394464     -8.242986      9.962746
  H      -1.895457     -8.194258      9.029189
  H      -3.205921     -8.466357      6.899485
  H      -4.711720     -8.490574      7.829154
  H      -4.434306     -6.308871      9.700571
  H      -5.711165     -6.320575      8.465862
  H      -3.809634     -4.098490      9.277312
  H      -5.501439     -3.994037      8.806609
  H      -4.893730     -4.471453      6.445995
  H      -4.150886     -2.973999      7.026184
  H      -1.786805     -2.804554      6.151934
  H      -1.593772     -3.532336      9.117030
  H      -2.520084     -2.178832      8.437591
  H      -0.514974     -1.031896      7.738069
  H       0.054010     -1.770625      9.237204
  H       1.514544     -3.194964      7.985245
  H       1.057806     -2.266311      6.555980
  H      -0.047172     -4.915045      7.529671
  H       0.143243     -4.353031      5.863498
  H      -2.095749     -5.629206      8.505294
  H      -1.819304     -6.591745      7.068448
  N      -4.611724     -2.792582      4.466872
  N      -5.032159     -1.633357      4.920340
  H      -4.310293     -0.911162      5.011295
  H      -5.684772     -1.689750      5.706223
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.535762250597
  N      -3.081549     -3.625736      2.139159
  C      -2.933753     -4.599462      1.048628
  C      -2.292074     -5.840713      1.625901
  N      -3.111451     -6.262072      2.787461
  C      -4.269283     -7.057460      2.337115
  C      -5.394481     -6.906520      3.331175
  N      -5.620862     -5.488135      3.649076
  Mo     -3.995920     -4.330180      3.772542
  N      -2.774388     -4.989473      5.211490
  C      -1.691695     -5.840369      4.689445
  C      -2.298903     -6.930395      3.828898
  H      -1.098230     -6.293514      5.490648
  H      -0.980874     -5.245506      4.090818
  H      -2.962677     -7.550476      4.446148
  H      -1.535592     -7.577812      3.364625
  H      -6.287193     -7.351067      2.869404
  H      -5.194070     -7.479877      4.255511
  H      -4.598801     -6.655686      1.368944
  H      -3.985838     -8.114816      2.194342
  H      -2.347912     -4.194010      0.217192
  H      -3.920374     -4.843031      0.615556
  H      -1.284404     -5.593392      1.985385
  H      -2.213644     -6.664217      0.895624
  C       0.302317     -1.120968     -3.212644
  C      -0.611625     -0.942928     -2.002016
  C      -1.442863     -2.207288     -1.735586
  N      -2.372401     -2.177016     -0.607064
  C      -3.502958     -1.274655     -0.774093
  C      -4.513630     -1.521830      0.335755
  C      -3.859738     -1.292766      1.694211
  C      -2.631869     -2.199573      1.914721
  C      -1.825253     -1.756179      3.176963
  C      -1.493701     -0.246249      3.312911
  C      -0.122957     -0.207756      4.004840
  C       0.610205     -1.396022      3.375722
  C      -0.463901     -2.492516      3.361881
  C      -1.707953     -2.037189      0.679931
  C     -10.603248     -0.987496      6.855782
  C     -10.220021     -2.435805      6.556115
  C      -8.846029     -2.531180      5.897956
  N      -8.482093     -3.876194      5.470868
  C      -8.338865     -4.808689      6.594993
  C      -7.651346     -6.102687      6.125621
  C      -7.837094     -6.272118      4.622017
  C      -7.085437     -5.158312      3.844325
  C      -7.689387     -4.998187      2.415056
  C      -9.209521     -4.688569      2.376845
  C      -9.403145     -3.817143      1.131678
  C      -8.162063     -2.921137      1.146337
  C      -7.028289     -3.875432      1.564343
  C      -7.255115     -3.870013      4.684014
  C      -2.858316    -10.123438      9.082927
  C      -2.907032     -8.597044      9.062885
  C      -3.669411     -8.076581      7.834575
  N      -3.785673     -6.632105      7.670588
  C      -4.650571     -5.976589      8.651292
  C      -4.488800     -4.452937      8.535284
  C      -4.084659     -4.058421      7.113985
  C      -2.716223     -4.641506      6.672927
  C      -1.600598     -3.589063      6.915472
  C      -1.607997     -2.850875      8.267331
  C      -0.322828     -2.011736      8.214312
  C       0.683082     -2.862127      7.392480
  C      -0.132173     -4.053317      6.840130
  C      -2.523142     -5.924575      7.529116
  H       0.898080     -0.217733     -3.404373
  H      -0.280652     -1.335926     -4.121305
  H       1.002225     -1.957416     -3.062519
  H      -1.284391     -0.086386     -2.168256
  H      -0.005023     -0.698452     -1.114910
  H      -2.031260     -2.444289     -2.638399
  H      -0.753909     -3.058229     -1.577705
  H      -3.198189     -0.199331     -0.752835
  H      -3.948312     -1.464273     -1.762931
  H      -5.377069     -0.850660      0.215262
  H      -4.885450     -2.554294      0.263614
  H      -3.534238     -0.240483      1.751213
  H      -4.585840     -1.440923      2.503168
  H      -2.458016     -2.028193      4.032521
  H      -1.417906      0.234311      2.325832
  H      -2.268492      0.301771      3.868884
  H       0.396680      0.751840      3.876092
  H      -0.238688     -0.378993      5.089843
  H       0.913134     -1.140186      2.347068
  H       1.516646     -1.692151      3.922753
  H      -0.468761     -3.010059      4.330054
  H      -0.287742     -3.263442      2.600331
  H      -0.887032     -2.770110      0.718850
  H      -1.231609     -1.041526      0.785146
  H      -9.881620     -0.518670      7.542226
  H     -10.630110     -0.383239      5.936143
  H     -11.594981     -0.926543      7.324228
  H     -10.235087     -3.018840      7.489995
  H     -10.961921     -2.896547      5.884056
  H      -8.079198     -2.115302      6.601333
  H      -8.834929     -1.885323      5.003696
  H      -9.336994     -5.028965      6.999273
  H      -7.748687     -4.338210      7.416370
  H      -6.574434     -6.075658      6.355387
  H      -8.063768     -6.963996      6.669580
  H      -7.536997     -7.274304      4.301985
  H      -8.903936     -6.179341      4.379005
  H      -7.531823     -5.963088      1.904229
  H      -9.819532     -5.601995      2.354632
  H      -9.500399     -4.127240      3.277880
  H      -9.401487     -4.442996      0.223606
  H     -10.348419     -3.255899      1.143745
  H      -8.290219     -2.131231      1.905411
  H      -7.969791     -2.421980      0.186240
  H      -6.230651     -3.352626      2.113067
  H      -6.548215     -4.311326      0.675550
  H      -6.382195     -3.776221      5.357269
  H      -7.259827     -2.984940      4.032321
  H      -3.871663    -10.552241      9.117914
  H      -2.307408    -10.499484      9.956050
  H      -2.363519    -10.516704      8.181104
  H      -3.383059     -8.227614      9.985019
  H      -1.881772     -8.191622      9.054864
  H      -3.184728     -8.478976      6.926084
  H      -4.694061     -8.487960      7.847016
  H      -4.428184     -6.295451      9.691256
  H      -5.690194     -6.279334      8.443936
  H      -3.743570     -4.093833      9.259029
  H      -5.436200     -3.958625      8.797184
  H      -4.855871     -4.447704      6.436567
  H      -4.075325     -2.965629      7.008826
  H      -1.760191     -2.820607      6.135125
  H      -1.548874     -3.581721      9.090853
  H      -2.505732     -2.239242      8.430331
  H      -0.525148     -1.060399      7.698867
  H       0.051386     -1.759877      9.215588
  H       1.528341     -3.207243      8.002899
  H       1.105062     -2.267973      6.568221
  H       0.002046     -4.934402      7.487101
  H       0.193579     -4.338514      5.832748
  H      -2.088042     -5.628943      8.507052
  H      -1.794225     -6.610859      7.087319
  N      -4.581720     -2.821574      4.457647
  N      -4.988976     -1.658535      4.908998
  H      -4.263709     -0.940942      4.987503
  H      -5.635329     -1.707150      5.706253
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.535783794893
  N      -3.087680     -3.615842      2.139794
  C      -2.929955     -4.592557      1.051158
  C      -2.298793     -5.835902      1.635231
  N      -3.133193     -6.252566      2.787453
  C      -4.291583     -7.044009      2.334551
  C      -5.409788     -6.893775      3.335652
  N      -5.630690     -5.475546      3.660455
  Mo     -4.005207     -4.315871      3.772548
  N      -2.787431     -4.977547      5.212124
  C      -1.720916     -5.852396      4.697188
  C      -2.340500     -6.932182      3.835321
  H      -1.139720     -6.313910      5.502708
  H      -0.995412     -5.271878      4.101890
  H      -3.020539     -7.537802      4.449762
  H      -1.585480     -7.594654      3.378960
  H      -6.307713     -7.334855      2.880668
  H      -5.203920     -7.470461      4.256717
  H      -4.623457     -6.636925      1.369493
  H      -4.010301     -8.101190      2.186492
  H      -2.333865     -4.190627      0.226567
  H      -3.911705     -4.834699      0.605550
  H      -1.293396     -5.592847      2.004275
  H      -2.216537     -6.659010      0.905186
  C       0.316110     -1.095693     -3.196513
  C      -0.600118     -0.926472     -1.986178
  C      -1.435493     -2.190863     -1.734966
  N      -2.369434     -2.171776     -0.610204
  C      -3.494372     -1.261973     -0.774776
  C      -4.507504     -1.502909      0.334421
  C      -3.851811     -1.276722      1.692522
  C      -2.629632     -2.192363      1.914612
  C      -1.819833     -1.749505      3.173343
  C      -1.451695     -0.244411      3.268425
  C      -0.071499     -0.211890      3.938017
  C       0.626344     -1.437839      3.341681
  C      -0.473063     -2.508882      3.369234
  C      -1.705426     -2.038847      0.677882
  C     -10.635385     -0.985620      6.842672
  C     -10.236810     -2.433363      6.560016
  C      -8.867842     -2.521357      5.891733
  N      -8.496966     -3.867154      5.473569
  C      -8.340630     -4.789547      6.604403
  C      -7.654725     -6.087482      6.141993
  C      -7.841611     -6.265962      4.639056
  C      -7.095093     -5.154103      3.853778
  C      -7.689427     -5.002252      2.422005
  C      -9.209850     -4.700046      2.362849
  C      -9.385905     -3.832875      1.111273
  C      -8.146108     -2.933304      1.139137
  C      -7.017734     -3.881658      1.579753
  C      -7.274836     -3.858428      4.679098
  C      -2.804147    -10.135913      9.079372
  C      -2.847242     -8.609583      9.051228
  C      -3.649880     -8.092929      7.846737
  N      -3.772307     -6.648611      7.684448
  C      -4.613855     -6.000044      8.691795
  C      -4.489753     -4.476960      8.554027
  C      -4.119915     -4.098108      7.120617
  C      -2.736787     -4.643798      6.675605
  C      -1.626533     -3.585550      6.920498
  C      -1.646614     -2.819885      8.257754
  C      -0.337423     -2.013308      8.231374
  C       0.656549     -2.864771      7.396186
  C      -0.162254     -4.061992      6.867403
  C      -2.516071     -5.937810      7.506711
  H       0.914568     -0.192300     -3.378638
  H      -0.265576     -1.300705     -4.108406
  H       1.013680     -1.935366     -3.052804
  H      -1.269610     -0.065931     -2.144464
  H       0.005289     -0.693785     -1.095008
  H      -2.022058     -2.415811     -2.642184
  H      -0.749415     -3.045904     -1.585269
  H      -3.181859     -0.187889     -0.756108
  H      -3.941890     -1.448995     -1.763063
  H      -5.365452     -0.825185      0.213962
  H      -4.887951     -2.532724      0.263282
  H      -3.518729     -0.226302      1.748608
  H      -4.578991     -1.421942      2.502583
  H      -2.463224     -1.994604      4.027028
  H      -1.379649      0.209928      2.268435
  H      -2.207115      0.333838      3.819957
  H       0.466565      0.730700      3.765998
  H      -0.175956     -0.338058      5.029284
  H       0.928246     -1.222839      2.303308
  H       1.529281     -1.738397      3.891768
  H      -0.480117     -2.994343      4.353960
  H      -0.320788     -3.307138      2.630815
  H      -0.891857     -2.780237      0.717191
  H      -1.218777     -1.048345      0.782836
  H      -9.915328     -0.497296      7.517225
  H     -10.676973     -0.394896      5.914699
  H     -11.624356     -0.931290      7.317840
  H     -10.236824     -3.003451      7.502080
  H     -10.978696     -2.912524      5.900766
  H      -8.099225     -2.090933      6.584399
  H      -8.870701     -1.884340      4.991094
  H      -9.335071     -5.008405      7.018357
  H      -7.745339     -4.310219      7.416868
  H      -6.576869     -6.062010      6.369653
  H      -8.068147     -6.944629      6.691771
  H      -7.536351     -7.269104      4.324792
  H      -8.908958     -6.180402      4.396155
  H      -7.520516     -5.967316      1.915770
  H      -9.814535     -5.616979      2.332500
  H      -9.516347     -4.138989      3.258998
  H      -9.370920     -4.461827      0.205195
  H     -10.332081     -3.273252      1.108335
  H      -8.287027     -2.138764      1.891705
  H      -7.939029     -2.438980      0.179582
  H      -6.232575     -3.354848      2.141834
  H      -6.519447     -4.317953      0.700959
  H      -6.400209     -3.747925      5.346973
  H      -7.291036     -2.982002      4.016591
  H      -3.816908    -10.559596      9.160385
  H      -2.217858    -10.508934      9.930416
  H      -2.350123    -10.537084      8.159764
  H      -3.290106     -8.233229      9.986995
  H      -1.821301     -8.208294      9.006144
  H      -3.192698     -8.495600      6.924399
  H      -4.673326     -8.505641      7.891636
  H      -4.340377     -6.295881      9.726330
  H      -5.654881     -6.326796      8.531374
  H      -3.739359     -4.093140      9.257748
  H      -5.442700     -4.000145      8.826867
  H      -4.886151     -4.526708      6.460888
  H      -4.148664     -3.007784      6.993309
  H      -1.772044     -2.833223      6.121783
  H      -1.630827     -3.534629      9.096722
  H      -2.531901     -2.182441      8.384082
  H      -0.509371     -1.041364      7.744396
  H       0.036083     -1.800679      9.242057
  H       1.516410     -3.199641      7.991665
  H       1.059690     -2.277118      6.558273
  H      -0.039482     -4.928305      7.538006
  H       0.167864     -4.374437      5.869234
  H      -2.045338     -5.658421      8.471444
  H      -1.804916     -6.617361      7.028786
  N      -4.590022     -2.808139      4.459956
  N      -4.997815     -1.644701      4.912276
  H      -4.270553     -0.929235      4.995134
  H      -5.645431     -1.694102      5.706238
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.535959814963
  N      -3.088074     -3.600603      2.151969
  C      -2.929023     -4.571812      1.059645
  C      -2.280207     -5.808030      1.639092
  N      -3.104505     -6.233638      2.796692
  C      -4.259955     -7.030767      2.344229
  C      -5.386390     -6.893198      3.338097
  N      -5.621250     -5.478413      3.660619
  Mo     -4.001009     -4.309614      3.783603
  N      -2.779512     -4.965952      5.223160
  C      -1.698912     -5.820060      4.701182
  C      -2.311228     -6.910844      3.845971
  H      -1.106542     -6.272605      5.504346
  H      -0.987396     -5.228461      4.099989
  H      -2.987999     -7.518359      4.462142
  H      -1.551951     -7.570062      3.391292
  H      -6.277794     -7.341874      2.877038
  H      -5.179966     -7.467905      4.260470
  H      -4.592211     -6.624745      1.378646
  H      -3.972773     -8.085851      2.192456
  H      -2.339061     -4.161367      0.234531
  H      -3.908226     -4.819274      0.610821
  H      -1.274341     -5.553014      1.998981
  H      -2.193827     -6.630293      0.908070
  C       0.317329     -1.129811     -3.204493
  C      -0.598906     -0.948859     -1.995703
  C      -1.439074     -2.209328     -1.734563
  N      -2.371676     -2.176288     -0.609540
  C      -3.490573     -1.260578     -0.779125
  C      -4.506344     -1.490087      0.329896
  C      -3.851354     -1.266832      1.690291
  C      -2.630022     -2.183625      1.914948
  C      -1.814563     -1.737096      3.170914
  C      -1.444483     -0.232930      3.263859
  C      -0.060292     -0.203081      3.926282
  C       0.632722     -1.429764      3.326421
  C      -0.469478     -2.497150      3.364832
  C      -1.705766     -2.041483      0.677462
  C     -10.644232     -1.041072      6.890838
  C     -10.252087     -2.481800      6.569803
  C      -8.879482     -2.558370      5.908940
  N      -8.502778     -3.897204      5.475925
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  C      -7.830129     -6.278838      4.624613
  C      -7.086934     -5.160897      3.846579
  C      -7.690005     -5.007706      2.419283
  C      -9.211051     -4.703921      2.378098
  C      -9.403166     -3.835037      1.130591
  C      -8.163727     -2.935360      1.146633
  C      -7.029589     -3.885303      1.569824
  C      -7.278790     -3.872664      4.685136
  C      -2.887542    -10.117011      9.082485
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  N      -3.795099     -6.623016      7.670939
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  C      -0.280721     -2.029421      8.218813
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  C      -0.135969     -4.066680      6.833779
  C      -2.530178     -5.916287      7.534586
  H       0.918031     -0.229392     -3.393488
  H      -0.264467     -1.340717     -4.114921
  H       1.012766     -1.970011     -3.053753
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  H      -2.026990     -2.439748     -2.639489
  H      -0.755854     -3.065470     -1.577302
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  H       0.478389      0.738695      3.751354
  H      -0.155731     -0.333437      5.017692
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  H      -0.898320     -2.789288      0.718540
  H      -1.211523     -1.053837      0.778595
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  H     -10.991732     -2.937931      5.891907
  H      -8.116088     -2.136614      6.612734
  H      -8.878207     -1.908957      5.017372
  H      -9.339598     -5.062622      7.003535
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  H      -6.561813     -6.069496      6.353294
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  H      -7.526541     -7.279218      4.300260
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  H      -9.397463     -4.462326      0.223290
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  H      -6.407421     -3.766591      5.356458
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  H      -3.901364    -10.545173      9.109432
  H      -2.343868    -10.493101      9.960202
  H      -2.385809    -10.510941      8.184929
  H      -3.420721     -8.221701      9.977881
  H      -1.909536     -8.186267      9.064049
  H      -3.190407     -8.466148      6.919077
  H      -4.710158     -8.479672      7.825148
  H      -4.456665     -6.291718      9.687543
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  H      -1.523844     -3.580991      9.101724
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  H      -0.474600     -1.065931      7.723092
  H       0.113169     -1.800637      9.218064
  H       1.558951     -3.232496      7.955536
  H       1.102366     -2.288824      6.536028
  H      -0.003422     -4.946747      7.482865
  H       0.172858     -4.360328      5.823525
  H      -2.091829     -5.624419      8.512268
  H      -1.801271     -6.600801      7.085621
  N      -4.590615     -2.805729      4.477459
  N      -5.003809     -1.642571      4.930913
  H      -4.280560     -0.921114      5.011031
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141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.536006928871
  N      -3.081404     -3.618679      2.142936
  C      -2.927984     -4.594448      1.054182
  C      -2.293141     -5.836573      1.635552
  N      -3.121419     -6.255172      2.793015
  C      -4.279045     -7.050170      2.342857
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  N      -5.626183     -5.480032      3.655286
  Mo     -3.999901     -4.318972      3.775274
  N      -2.779435     -4.978669      5.213794
  C      -1.701002     -5.835060      4.690877
  C      -2.315239     -6.924751      3.837884
  H      -1.107075     -6.287859      5.491839
  H      -0.990165     -5.244617      4.087347
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  H      -6.296319     -7.343214      2.881389
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  H      -4.609661     -6.646841      1.375631
  H      -3.996318     -8.107615      2.199307
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  H      -3.913147     -4.838257      0.616622
  H      -1.286571     -5.592604      2.000932
  H      -2.213041     -6.660603      0.905512
  C       0.305145     -1.092819     -3.199088
  C      -0.611221     -0.927322     -1.988210
  C      -1.438866     -2.197500     -1.732560
  N      -2.371104     -2.178426     -0.606640
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  H       0.897287     -0.185825     -3.383533
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  H       1.008438     -1.927391     -3.053961
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  H      -3.193707     -0.199648     -0.752573
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  H      -1.403266      0.220077      2.302871
  H      -2.240538      0.313348      3.852295
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  H      -0.203919     -0.357128      5.062258
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  H     -11.622973     -0.941379      7.321847
  H     -10.243307     -3.018064      7.491021
  H     -10.977144     -2.910244      5.886839
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  H      -8.863556     -1.884828      4.993451
  H      -9.334331     -5.017534      7.008012
  H      -7.748510     -4.315055      7.415152
  H      -6.568485     -6.053885      6.362363
  H      -8.052971     -6.947382      6.685891
  H      -7.531192     -7.269338      4.318832
  H      -8.902649     -6.179259      4.391720
  H      -7.527360     -5.977180      1.912639
  H      -9.817649     -5.620846      2.346371
  H      -9.508465     -4.142509      3.267914
  H      -9.394900     -4.466640      0.214277
  H     -10.345936     -3.277315      1.127174
  H      -8.290945     -2.147281      1.891341
  H      -7.964325     -2.444536      0.174591
  H      -6.231382     -3.365624      2.110452
  H      -6.544056     -4.331370      0.676667
  H      -6.395302     -3.753238      5.349055
  H      -7.280856     -2.979113      4.019294
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  H      -2.288940    -10.499916      9.946136
  H      -2.365900    -10.519936      8.171906
  H      -3.362293     -8.226628      9.982388
  H      -1.869817     -8.194478      9.038442
  H      -3.190799     -8.479776      6.922354
  H      -4.693034     -8.489812      7.855845
  H      -4.414876     -6.296684      9.699209
  H      -5.687011     -6.288911      8.460729
  H      -3.746667     -4.094974      9.263803
  H      -5.440941     -3.966445      8.807647
  H      -4.863530     -4.459660      6.444351
  H      -4.092574     -2.970944      7.012004
  H      -1.754035     -2.821690      6.136415
  H      -1.552249     -3.576040      9.095031
  H      -2.483750     -2.220016      8.428293
  H      -0.484237     -1.063649      7.727182
  H       0.088805     -1.803165      9.225363
  H       1.548280     -3.227683      7.972325
  H       1.100151     -2.286077      6.547351
  H      -0.006921     -4.945010      7.491037
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  H      -4.266442     -0.928451      4.980776
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141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.536034440753
  N      -3.087784     -3.611064      2.149094
  C      -2.932079     -4.583947      1.057511
  C      -2.289202     -5.823377      1.636434
  N      -3.113552     -6.245686      2.793436
  C      -4.271421     -7.041363      2.343800
  C      -5.394019     -6.895982      3.341687
  N      -5.622848     -5.478800      3.664879
  Mo     -4.000613     -4.316770      3.781823
  N      -2.779946     -4.976948      5.220080
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  C      -2.316373     -6.922363      3.840081
  H      -1.112982     -6.291037      5.502202
  H      -0.988429     -5.245531      4.100429
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  H      -2.206808     -6.645258      0.905599
  C       0.303510     -1.116524     -3.207663
  C      -0.609625     -0.938841     -1.996457
  C      -1.442954     -2.201302     -1.732694
  N      -2.373505     -2.171646     -0.605699
  C      -3.498471     -1.262534     -0.772768
  C      -4.509973     -1.498740      0.339207
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  C      -2.631088     -2.184023      1.915523
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  C      -0.075499     -0.205128      3.943230
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  C      -0.470687     -2.499571      3.364252
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  C      -2.844767    -10.138876      9.069938
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  C      -1.609119     -3.588808      6.926857
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  C      -2.518735     -5.930255      7.525364
  H       0.900464     -0.213817     -3.398480
  H      -0.280238     -1.329589     -4.116449
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  H      -3.947022     -1.453081     -1.759889
  H      -5.367806     -0.820681      0.218403
  H      -4.890515     -2.528437      0.270436
  H      -3.522366     -0.220983      1.749883
  H      -4.582128     -1.416889      2.508091
  H      -2.457707     -1.987686      4.024073
  H      -1.384649      0.223226      2.275176
  H      -2.213192      0.337780      3.827479
  H       0.460316      0.739906      3.777806
  H      -0.178659     -0.341005      5.033996
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  H      -6.569637     -6.052504      6.370027
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  H      -9.509571     -4.137629      3.268571
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  H      -6.237990     -3.355881      2.125905
  H      -6.533737     -4.326025      0.691566
  H      -6.396668     -3.758750      5.351984
  H      -7.282406     -2.986799      4.021699
  H      -3.858284    -10.565947      9.113840
  H      -2.285994    -10.517755      9.936741
  H      -2.359534    -10.530932      8.162525
  H      -3.360242     -8.244998      9.979993
  H      -1.864956     -8.209014      9.039936
  H      -3.179732     -8.482864      6.918114
  H      -4.685379     -8.499641      7.845641
  H      -4.404807     -6.306107      9.702379
  H      -5.680795     -6.305272      8.466873
  H      -3.750107     -4.105156      9.268565
  H      -5.445367     -3.984672      8.813415
  H      -4.868201     -4.468866      6.449492
  H      -4.101435     -2.978954      7.021613
  H      -1.766209     -2.819582      6.145447
  H      -1.562266     -3.582391      9.103053
  H      -2.501056     -2.229395      8.440256
  H      -0.508358     -1.061821      7.738785
  H       0.069018     -1.798476      9.236886
  H       1.535937     -3.215459      7.983093
  H       1.084259     -2.274188      6.560434
  H      -0.010664     -4.938909      7.499207
  H       0.176183     -4.352964      5.840112
  H      -2.071260     -5.641377      8.499252
  H      -1.794063     -6.611440      7.067884
  N      -4.587658     -2.810930      4.474060
  N      -4.998062     -1.645784      4.925053
  H      -4.273360     -0.926845      5.002803
  H      -5.642941     -1.693777      5.719551
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.536111715907
  N      -3.084562     -3.609912      2.147244
  C      -2.930622     -4.582744      1.055270
  C      -2.288383     -5.822780      1.633843
  N      -3.112900     -6.244254      2.792508
  C      -4.270739     -7.039699      2.343105
  C      -5.394231     -6.894000      3.338996
  N      -5.623849     -5.477160      3.657724
  Mo     -3.998554     -4.315097      3.779316
  N      -2.779614     -4.976609      5.218138
  C      -1.702678     -5.836960      4.698758
  C      -2.315929     -6.922784      3.838574
  H      -1.115358     -6.293628      5.502903
  H      -0.985447     -5.248289      4.101487
  H      -2.991053     -7.533483      4.453116
  H      -1.556956     -7.579749      3.379965
  H      -6.287988     -7.341487      2.881623
  H      -5.187876     -7.466426      4.262798
  H      -4.602855     -6.635920      1.376504
  H      -3.986613     -8.096223      2.195610
  H      -2.340620     -4.176013      0.228207
  H      -3.912618     -4.826574      0.610589
  H      -1.281080     -5.573838      1.993752
  H      -2.207329     -6.645334      0.902481
  C       0.311737     -1.108208     -3.204147
  C      -0.604220     -0.934916     -1.994091
  C      -1.440497     -2.198978     -1.737493
  N      -2.373076     -2.173343     -0.611954
  C      -3.496968     -1.262433     -0.777530
  C      -4.509823     -1.503194      0.331873
  C      -3.854222     -1.276296      1.691583
  C      -2.631068     -2.191053      1.913000
  C      -1.818970     -1.745214      3.172201
  C      -1.459952     -0.239118      3.276643
  C      -0.081991     -0.205597      3.951358
  C       0.624633     -1.421693      3.345140
  C      -0.469719     -2.498015      3.364831
  C      -1.707478     -2.041227      0.676302
  C     -10.641132     -1.008500      6.859122
  C     -10.242355     -2.451628      6.557241
  C      -8.869815     -2.533231      5.895198
  N      -8.495266     -3.876106      5.472012
  C      -8.337873     -4.799529      6.601541
  C      -7.640341     -6.090976      6.139426
  C      -7.829561     -6.268958      4.636669
  C      -7.087728     -5.156425      3.848825
  C      -7.691599     -5.011098      2.420480
  C      -9.212552     -4.706652      2.376850
  C      -9.402606     -3.838888      1.128045
  C      -8.161362     -2.941425      1.142505
  C      -7.029389     -3.893233      1.566299
  C      -7.272254     -3.861000      4.679196
  C      -2.855515    -10.124017      9.085488
  C      -2.905534     -8.597810      9.059841
  C      -3.668711     -8.081183      7.830576
  N      -3.784624     -6.635864      7.671514
  C      -4.656724     -5.987319      8.652077
  C      -4.503978     -4.463406      8.537825
  C      -4.098808     -4.065147      7.117984
  C      -2.724511     -4.638355      6.680333
  C      -1.602778     -3.589370      6.923407
  C      -1.599727     -2.846372      8.273480
  C      -0.298279     -2.030081      8.226851
  C       0.688832     -2.881473      7.383531
  C      -0.139930     -4.068424      6.844846
  C      -2.522916     -5.925661      7.526961
  H       0.910237     -0.205530     -3.389375
  H      -0.270071     -1.316262     -4.115183
  H       1.009173     -1.947474     -3.057608
  H      -1.273949     -0.075051     -2.155256
  H       0.001355     -0.698922     -1.103998
  H      -2.027790     -2.427709     -2.643257
  H      -0.754693     -3.053447     -1.583747
  H      -3.184319     -0.188875     -0.757392
  H      -3.944227     -1.448799     -1.766066
  H      -5.368396     -0.826012      0.211357
  H      -4.889012     -2.533327      0.260437
  H      -3.520498     -0.226122      1.746969
  H      -4.580516     -1.420346      2.500161
  H      -2.457452     -1.995940      4.030197
  H      -1.385808      0.220418      2.279113
  H      -2.220358      0.331926      3.828930
  H       0.451353      0.741668      3.790534
  H      -0.187131     -0.346696      5.040849
  H       0.926105     -1.196754      2.308811
  H       1.528639     -1.721407      3.894022
  H      -0.474201     -2.990720      4.346031
  H      -0.311958     -3.290668      2.621511
  H      -0.896252     -2.785113      0.714702
  H      -1.217769     -1.051957      0.781185
  H      -9.928953     -0.534231      7.551674
  H     -10.669391     -0.401751      5.941111
  H     -11.635839     -0.959579      7.322790
  H     -10.248375     -3.034963      7.491050
  H     -10.980843     -2.920290      5.886738
  H      -8.104955     -2.105796      6.593731
  H      -8.870034     -1.891077      4.998322
  H      -9.332735     -5.026736      7.010015
  H      -7.750197     -4.317880      7.418304
  H      -6.562664     -6.054285      6.365982
  H      -8.044810     -6.952278      6.689494
  H      -7.523466     -7.271333      4.321166
  H      -8.897746     -6.185442      4.396344
  H      -7.529261     -5.978576      1.916663
  H      -9.818767     -5.622716      2.353775
  H      -9.508046     -4.144585      3.275888
  H      -9.398433     -4.467081      0.221427
  H     -10.348203     -3.278295      1.136254
  H      -8.292059     -2.149006      1.898881
  H      -7.967084     -2.444364      0.181654
  H      -6.232798     -3.367649      2.114376
  H      -6.547778     -4.332679      0.679867
  H      -6.398975     -3.753049      5.348305
  H      -7.287582     -2.983123      4.018424
  H      -3.868408    -10.553522      9.124825
  H      -2.301669    -10.496709      9.958246
  H      -2.363088    -10.519897      8.183558
  H      -3.381727     -8.226670      9.981099
  H      -1.880500     -8.191742      9.051007
  H      -3.182121     -8.480082      6.921685
  H      -4.692866     -8.494127      7.842412
  H      -4.431731     -6.301530      9.692712
  H      -5.694523     -6.296360      8.443149
  H      -3.762560     -4.101809      9.263015
  H      -5.454603     -3.974912      8.798413
  H      -4.863782     -4.457737      6.435462
  H      -4.095557     -2.972108      7.015446
  H      -1.755942     -2.822959      6.139519
  H      -1.558476     -3.574534      9.100019
  H      -2.486450     -2.217749      8.430733
  H      -0.485288     -1.064331      7.733031
  H       0.086781     -1.805739      9.230553
  H       1.545805     -3.228928      7.975940
  H       1.096235     -2.288550      6.551728
  H      -0.011477     -4.945973      7.498503
  H       0.177933     -4.364981      5.838141
  H      -2.079496     -5.634047      8.502083
  H      -1.795783     -6.607939      7.073544
  N      -4.583577     -2.809315      4.470891
  N      -4.993004     -1.644028      4.921733
  H      -4.267851     -0.925161      4.998985
  H      -5.637658     -1.691204      5.715904
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.536118918895
  N      -3.085515     -3.613230      2.149342
  C      -2.930797     -4.587622      1.059192
  C      -2.290569     -5.827610      1.638852
  N      -3.116835     -6.248220      2.796296
  C      -4.274013     -7.044919      2.347536
  C      -5.396591     -6.896738      3.343945
  N      -5.625158     -5.479444      3.662755
  Mo     -4.000939     -4.316215      3.781861
  N      -2.779303     -4.975544      5.219187
  C      -1.700516     -5.830613      4.695761
  C      -2.314644     -6.920606      3.842304
  H      -1.106125     -6.283096      5.496941
  H      -0.990307     -5.239527      4.092298
  H      -2.986302     -7.530209      4.461849
  H      -1.556116     -7.577779      3.383760
  H      -6.290765     -7.343873      2.887174
  H      -5.190556     -7.468922      4.267945
  H      -4.606227     -6.642232      1.380483
  H      -3.989581     -8.101627      2.202367
  H      -2.341445     -4.181717      0.230992
  H      -3.914197     -4.832759      0.618539
  H      -1.284006     -5.580001      2.001962
  H      -2.208906     -6.650720      0.908466
  C       0.303439     -1.101952     -3.199690
  C      -0.611363     -0.931466     -1.988421
  C      -1.442934     -2.197874     -1.730298
  N      -2.374441     -2.173912     -0.604003
  C      -3.499085     -1.264539     -0.769742
  C      -4.512708     -1.503337      0.339337
  C      -3.858007     -1.280885      1.699624
  C      -2.631978     -2.192104      1.920507
  C      -1.815446     -1.748838      3.177240
  C      -1.459677     -0.242008      3.282298
  C      -0.079154     -0.206312      3.951898
  C       0.627764     -1.421407      3.343368
  C      -0.464305     -2.499955      3.365834
  C      -1.708928     -2.040675      0.683661
  C     -10.645705     -0.994563      6.832455
  C     -10.250034     -2.440217      6.538494
  C      -8.874325     -2.527705      5.883491
  N      -8.500530     -3.872514      5.465622
  C      -8.350365     -4.794222      6.597395
  C      -7.652249     -6.086770      6.139965
  C      -7.836102     -6.268624      4.637380
  C      -7.090379     -5.158273      3.849620
  C      -7.691345     -5.010792      2.419600
  C      -9.212963     -4.709779      2.373302
  C      -9.403530     -3.844964      1.122872
  C      -8.165931     -2.942954      1.139069
  C      -7.030658     -3.889035      1.568771
  C      -7.273777     -3.862184      4.678393
  C      -2.845875    -10.129866      9.074908
  C      -2.892875     -8.603463      9.054744
  C      -3.663084     -8.081775      7.832019
  N      -3.780321     -6.636175      7.675258
  C      -4.645457     -5.987341      8.661737
  C      -4.492662     -4.463144      8.547276
  C      -4.094300     -4.065439      7.124916
  C      -2.721469     -4.638178      6.681712
  C      -1.599003     -3.589814      6.922963
  C      -1.591390     -2.851137      8.275282
  C      -0.290982     -2.033673      8.225874
  C       0.694213     -2.884259      7.379518
  C      -0.136511     -4.069345      6.839558
  C      -2.518936     -5.926255      7.527365
  H       0.898395     -0.197161     -3.386143
  H      -0.278883     -1.312597     -4.109798
  H       1.004172     -1.938553     -3.053728
  H      -1.284283     -0.073978     -2.149138
  H      -0.005394     -0.693035     -1.099221
  H      -2.030222     -2.429198     -2.635395
  H      -0.754191     -3.049920     -1.576388
  H      -3.187061     -0.190815     -0.750549
  H      -3.945973     -1.451900     -1.758241
  H      -5.369939     -0.824334      0.218909
  H      -4.893477     -2.532589      0.266407
  H      -3.529558     -0.229350      1.759371
  H      -4.584567     -1.430541      2.506800
  H      -2.451499     -2.000591      4.036742
  H      -1.390009      0.218472      2.284854
  H      -2.219337      0.326953      3.837794
  H       0.451869      0.741906      3.789092
  H      -0.180508     -0.346952      5.041869
  H       0.925531     -1.195750      2.306125
  H       1.534062     -1.719611      3.889305
  H      -0.464791     -2.993936      4.346372
  H      -0.307186     -3.291603      2.621301
  H      -0.898073     -2.784903      0.722450
  H      -1.219393     -1.051204      0.788682
  H      -9.933253     -0.518770      7.523715
  H     -10.671265     -0.392318      5.911430
  H     -11.640968     -0.940911      7.294415
  H     -10.262671     -3.020046      7.474414
  H     -10.986434     -2.909048      5.865822
  H      -8.111950     -2.100827      6.585003
  H      -8.867891     -1.887686      4.985072
  H      -9.347438     -5.019288      7.001647
  H      -7.765592     -4.312220      7.416053
  H      -6.575609     -6.049467      6.369829
  H      -8.058441     -6.946686      6.690931
  H      -7.529931     -7.271963      4.325426
  H      -8.903371     -6.184523      4.393079
  H      -7.525641     -5.976710      1.913919
  H      -9.816891     -5.627373      2.351251
  H      -9.511117     -4.146939      3.270898
  H      -9.395007     -4.474634      0.217318
  H     -10.351184     -3.287787      1.128102
  H      -8.302009     -2.149116      1.892974
  H      -7.971776     -2.447784      0.177276
  H      -6.239423     -3.359747      2.120850
  H      -6.541992     -4.325804      0.684885
  H      -6.402922     -3.755971      5.351238
  H      -7.284113     -2.984074      4.017726
  H      -3.859358    -10.557441      9.119527
  H      -2.287083    -10.506499      9.942783
  H      -2.360191    -10.523736      8.168434
  H      -3.361919     -8.234083      9.980386
  H      -1.867060     -8.199590      9.040122
  H      -3.182003     -8.479326      6.919567
  H      -4.687258     -8.494473      7.848488
  H      -4.414553     -6.303473      9.700450
  H      -5.684525     -6.295843      8.459406
  H      -3.747576     -4.102051      9.268798
  H      -5.441811     -3.974294      8.812549
  H      -4.863124     -4.459167      6.447230
  H      -4.092401     -2.972507      7.021109
  H      -1.754343     -2.821333      6.141677
  H      -1.546044     -3.582083      9.099194
  H      -2.478097     -2.223979      8.438097
  H      -0.480178     -1.068048      7.732674
  H       0.096411     -1.809385      9.228690
  H       1.551712     -3.233796      7.969965
  H       1.101113     -2.290011      6.548215
  H      -0.007061     -4.949041      7.490160
  H       0.178605     -4.363327      5.831185
  H      -2.073924     -5.635604      8.501976
  H      -1.793290     -6.608788      7.072712
  N      -4.586902     -2.809214      4.468712
  N      -4.996827     -1.642646      4.913615
  H      -4.271462     -0.924901      4.990283
  H      -5.645274     -1.686439      5.708128
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.536139246820
  N      -3.083065     -3.613388      2.148780
  C      -2.930138     -4.586757      1.057340
  C      -2.290646     -5.828089      1.635485
  N      -3.115477     -6.248472      2.793836
  C      -4.274805     -7.043096      2.346239
  C      -5.396665     -6.894280      3.343572
  N      -5.624292     -5.476741      3.661849
  Mo     -3.997608     -4.317219      3.781132
  N      -2.778425     -4.979959      5.218966
  C      -1.701492     -5.839016      4.697733
  C      -2.315959     -6.925195      3.839146
  H      -1.111932     -6.295296      5.500301
  H      -0.986416     -5.249668      4.098396
  H      -2.989455     -7.536195      4.455131
  H      -1.557623     -7.581806      3.379572
  H      -6.291478     -7.341179      2.887902
  H      -5.189901     -7.466211      4.267582
  H      -4.607429     -6.639962      1.379470
  H      -3.992131     -8.100152      2.200047
  H      -2.339847     -4.180801      0.229804
  H      -3.913044     -4.829209      0.614260
  H      -1.283074     -5.581368      1.996336
  H      -2.211002     -6.650588      0.904256
  C       0.301720     -1.095568     -3.204170
  C      -0.612519     -0.927136     -1.992252
  C      -1.443289     -2.194280     -1.735628
  N      -2.374190     -2.172881     -0.608729
  C      -3.500973     -1.265137     -0.772560
  C      -4.512454     -1.508016      0.337748
  C      -3.856331     -1.280697      1.696206
  C      -2.630843     -2.191956      1.915456
  C      -1.819820     -1.746887      3.174081
  C      -1.462659     -0.240346      3.279134
  C      -0.084887     -0.205445      3.954424
  C       0.623216     -1.421520      3.349440
  C      -0.469751     -2.499274      3.368299
  C      -1.708173     -2.040571      0.678634
  C     -10.641352     -0.988747      6.835903
  C     -10.243700     -2.434421      6.543336
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  C      -8.160133     -2.950361      1.132237
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  H       0.896462     -0.190385     -3.389481
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  H      -9.335409     -5.009948      7.011717
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  N      -4.581413     -2.810701      4.471665
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141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.536146054315
  N      -3.084305     -3.612511      2.149141
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  H      -1.283092     -5.578863      1.995849
  H      -2.210366     -6.648975      0.903977
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  H      -8.052636     -6.942120      6.693834
  H      -7.527520     -7.268771      4.327770
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  H      -9.397197     -4.475153      0.217911
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  H      -2.352794    -10.524124      8.179380
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  H      -4.684500     -8.500426      7.848503
  H      -4.420230     -6.307859      9.697983
  H      -5.686940     -6.302426      8.452889
  H      -3.753481     -4.107153      9.266351
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  H      -4.097027     -2.977737      7.019283
  H      -1.757002     -2.824628      6.141499
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  H      -0.486629     -1.068718      7.735483
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141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.536150030822
  N      -3.083580     -3.612106      2.149919
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  N      -2.375477     -2.172013     -0.607469
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  H      -1.386263      0.218965      2.280729
  H      -2.219648      0.330016      3.831229
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  H      -0.185315     -0.345620      5.041645
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  H      -8.298010     -2.152027      1.885352
  H      -7.968669     -2.457247      0.170604
  H      -6.237744     -3.365705      2.116758
  H      -6.542586     -4.335879      0.683889
  H      -6.400234     -3.749593      5.347003
  H      -7.285559     -2.981670      4.014227
  H      -3.855624    -10.562032      9.121821
  H      -2.285757    -10.507224      9.949362
  H      -2.353948    -10.526266      8.174853
  H      -3.365394     -8.237013      9.981846
  H      -1.867781     -8.200304      9.045967
  H      -3.176106     -8.484401      6.921656
  H      -4.684028     -8.501319      7.846285
  H      -4.420131     -6.309657      9.697568
  H      -5.686451     -6.303355      8.452276
  H      -3.752810     -4.108741      9.267088
  H      -5.446827     -3.982302      8.809120
  H      -4.864418     -4.464903      6.443893
  H      -4.096459     -2.977881      7.020297
  H      -1.757108     -2.823908      6.142927
  H      -1.554109     -3.582795      9.101359
  H      -2.485686     -2.225887      8.437293
  H      -0.487676     -1.068514      7.735819
  H       0.087271     -1.808863      9.232913
  H       1.546323     -3.231697      7.976949
  H       1.097187     -2.288902      6.554345
  H      -0.009350     -4.948623      7.495558
  H       0.178275     -4.363741      5.836363
  H      -2.074562     -5.638412      8.502078
  H      -1.791957     -6.611350      7.073081
  N      -4.582666     -2.810133      4.472275
  N      -4.991865     -1.642351      4.917439
  H      -4.266290     -0.924229      4.991902
  H      -5.638271     -1.684941      5.712100
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.536154962009
  N      -3.082046     -3.612919      2.150506
  C      -2.930686     -4.585984      1.058292
  C      -2.291132     -5.827750      1.634863
  N      -3.115281     -6.247793      2.793830
  C      -4.274604     -7.043743      2.348665
  C      -5.395886     -6.893987      3.346103
  N      -5.625195     -5.476326      3.661902
  Mo     -3.997404     -4.317064      3.782301
  N      -2.778996     -4.981030      5.219603
  C      -1.700735     -5.838273      4.697546
  C      -2.313716     -6.924421      3.838100
  H      -1.110592     -6.294365      5.499780
  H      -0.986590     -5.247339      4.098629
  H      -2.985419     -7.538157      4.453383
  H      -1.554366     -7.578772      3.376830
  H      -6.290406     -7.343390      2.892224
  H      -5.187495     -7.463742      4.271180
  H      -4.607822     -6.642517      1.381233
  H      -3.991427     -8.100890      2.204047
  H      -2.341132     -4.179796      0.230355
  H      -3.914353     -4.827800      0.616430
  H      -1.283195     -5.581828      1.995258
  H      -2.212664     -6.650043      0.903234
  C       0.297626     -1.094116     -3.204225
  C      -0.615714     -0.925357     -1.991648
  C      -1.446852     -2.192410     -1.734497
  N      -2.377101     -2.170824     -0.607039
  C      -3.502657     -1.261280     -0.769441
  C      -4.513579     -1.504519      0.341256
  C      -3.856620     -1.279693      1.700058
  C      -2.631064     -2.191585      1.917601
  C      -1.816306     -1.747419      3.174527
  C      -1.460350     -0.240690      3.279556
  C      -0.082548     -0.205033      3.954498
  C       0.626621     -1.420009      3.348432
  C      -0.465499     -2.498786      3.365832
  C      -1.709843     -2.039434      0.679903
  C     -10.643892     -0.985153      6.827313
  C     -10.245786     -2.430868      6.536507
  C      -8.871061     -2.518538      5.879517
  N      -8.496820     -3.864502      5.465571
  C      -8.342353     -4.781321      6.600767
  C      -7.645643     -6.075871      6.146481
  C      -7.832762     -6.262752      4.645008
  C      -7.089966     -5.155168      3.850755
  C      -7.692652     -5.014789      2.421091
  C      -9.213629     -4.711282      2.374404
  C      -9.403003     -3.852310      1.119634
  C      -8.163464     -2.952618      1.130539
  C      -7.030072     -3.898947      1.564057
  C      -7.272581     -3.856387      4.674419
  C      -2.839384    -10.133383      9.082989
  C      -2.890409     -8.607200      9.060191
  C      -3.658455     -8.089428      7.834151
  N      -3.778675     -6.644494      7.674609
  C      -4.648221     -5.996575      8.657950
  C      -4.496963     -4.472714      8.544485
  C      -4.097331     -4.073826      7.123126
  C      -2.722546     -4.644301      6.681956
  C      -1.602350     -3.594020      6.925104
  C      -1.598649     -2.854752      8.277090
  C      -0.298522     -2.036528      8.230802
  C       0.689323     -2.885785      7.386199
  C      -0.138953     -4.071600      6.844176
  C      -2.518550     -5.932049      7.527912
  H       0.892581     -0.189158     -3.389948
  H      -0.285828     -1.303121     -4.114012
  H       0.998375     -1.931100     -3.060509
  H      -1.288847     -0.067656     -2.150312
  H      -0.008692     -0.688286     -1.102794
  H      -2.035120     -2.422231     -2.639349
  H      -0.757861     -3.044489     -1.582851
  H      -3.191347     -0.188056     -0.747808
  H      -3.950936     -1.446780     -1.757688
  H      -5.373594     -0.828662      0.222827
  H      -4.891230     -2.535014      0.268171
  H      -3.524964     -0.229102      1.756347
  H      -4.581544     -1.427020      2.509802
  H      -2.453354     -1.998588      4.032661
  H      -1.386778      0.219045      2.282065
  H      -2.221859      0.329017      3.831774
  H       0.449208      0.743142      3.793823
  H      -0.188388     -0.345643      5.044035
  H       0.928858     -1.193957      2.312581
  H       1.530628     -1.718391      3.898025
  H      -0.468805     -2.994715      4.345421
  H      -0.306045     -3.288955      2.620217
  H      -0.898914     -2.783651      0.716802
  H      -1.220212     -1.050231      0.785250
  H      -9.931449     -0.505609      7.516055
  H     -10.672585     -0.385490      5.904681
  H     -11.638519     -0.932579      7.290800
  H     -10.256036     -3.008191      7.473991
  H     -10.982410     -2.902941      5.866342
  H      -8.107900     -2.088231      6.577996
  H      -8.867323     -1.881512      4.978951
  H      -9.337922     -5.005061      7.009409
  H      -7.754913     -4.295724      7.415408
  H      -6.568454     -6.039026      6.374433
  H      -8.051534     -6.933791      6.700697
  H      -7.526274     -7.267033      4.336066
  H      -8.900727     -6.180673      4.402879
  H      -7.529333     -5.983638      1.920226
  H      -9.819162     -5.627932      2.357239
  H      -9.509988     -4.143345      3.269384
  H      -9.396194     -4.486523      0.217249
  H     -10.349499     -3.293162      1.122487
  H      -8.297593     -2.154928      1.880717
  H      -7.968566     -2.462463      0.166313
  H      -6.237399     -3.368864      2.113133
  H      -6.543224     -4.341147      0.681869
  H      -6.399876     -3.746905      5.344187
  H      -7.285214     -2.980645      4.010760
  H      -3.851807    -10.563627      9.125378
  H      -2.282102    -10.507096      9.953089
  H      -2.350053    -10.527456      8.178583
  H      -3.363251     -8.237629      9.983870
  H      -1.865663     -8.200521      9.047938
  H      -3.173560     -8.487193      6.923860
  H      -4.681582     -8.504840      7.848275
  H      -4.421098     -6.312370      9.697571
  H      -5.686351     -6.305827      8.451368
  H      -3.752612     -4.111389      9.266845
  H      -5.446792     -3.984937      8.809197
  H      -4.864489     -4.467890      6.443721
  H      -4.096992     -2.980765      7.020013
  H      -1.757331     -2.825986      6.143107
  H      -1.555545     -3.585144      9.101536
  H      -2.486136     -2.227838      8.437068
  H      -0.487464     -1.070894      7.737469
  H       0.086623     -1.812121      9.234448
  H       1.545823     -3.234710      7.978477
  H       1.097825     -2.290990      6.556258
  H      -0.009581     -4.951051      7.495028
  H       0.178423     -4.364909      5.836331
  H      -2.074682     -5.639770      8.502524
  H      -1.791077     -6.613267      7.074173
  N      -4.580673     -2.810913      4.472714
  N      -4.989451     -1.641957      4.915834
  H      -4.263572     -0.924112      4.988685
  H      -5.636079     -1.682441      5.710785
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -5470.753656101181
  N      -3.080244     -3.612717      2.151599
  C      -2.930527     -4.585135      1.058378
  C      -2.292028     -5.828084      1.633278
  N      -3.115487     -6.247595      2.792913
  C      -4.275635     -7.043835      2.350219
  C      -5.395650     -6.892978      3.348749
  N      -5.625641     -5.475109      3.662740
  Mo     -3.996272     -4.317205      3.782980
  N      -2.778879     -4.983229      5.219741
  C      -1.700331     -5.839989      4.697038
  C      -2.312766     -6.925094      3.836055
  H      -1.110677     -6.296999      5.499098
  H      -0.986001     -5.248269      4.099093
  H      -2.983337     -7.541218      4.450204
  H      -1.552956     -7.577691      3.373107
  H      -6.290445     -7.344048      2.897053
  H      -5.185424     -7.461057      4.274501
  H      -4.609865     -6.643709      1.382613
  H      -3.992788     -8.101169      2.206323
  H      -2.340978     -4.178796      0.230511
  H      -3.914673     -4.825381      0.616788
  H      -1.283428     -5.583750      1.992916
  H      -2.215475     -6.649984      0.901064
  C       0.292977     -1.089278     -3.205589
  C      -0.618921     -0.921732     -1.991773
  C      -1.450007     -2.189004     -1.735292
  N      -2.379313     -2.168843     -0.606983
  C      -3.504862     -1.258669     -0.767384
  C      -4.514458     -1.503131      0.344316
  C      -3.856277     -1.278895      1.702601
  C      -2.630588     -2.190985      1.917999
  C      -1.814708     -1.747405      3.174095
  C      -1.459102     -0.240619      3.279543
  C      -0.082099     -0.205014      3.955986
  C       0.628143     -1.419476      3.350038
  C      -0.463700     -2.498684      3.364676
  C      -1.710810     -2.037967      0.679391
  C     -10.644608     -0.978532      6.820533
  C     -10.245474     -2.424456      6.532000
  C      -8.870848     -2.512899      5.874792
  N      -8.496794     -3.859717      5.463287
  C      -8.341634     -4.773837      6.600626
  C      -7.645740     -6.069936      6.149381
  C      -7.832421     -6.260112      4.648355
  C      -7.090424     -5.154305      3.850853
  C      -7.693537     -5.017249      2.421145
  C      -9.214530     -4.714232      2.373906
  C      -9.404182     -3.859642      1.116212
  C      -8.165244     -2.959065      1.124483
  C      -7.031184     -3.903022      1.561749
  C      -7.273032     -3.853575      4.671299
  C      -2.834404    -10.134860      9.087867
  C      -2.886639     -8.608746      9.063030
  C      -3.655268     -8.093188      7.836342
  N      -3.777170     -6.648503      7.675486
  C      -4.647037     -6.000716      8.658749
  C      -4.496805     -4.476864      8.544805
  C      -4.097980     -4.078266      7.123240
  C      -2.722589     -4.647632      6.682109
  C      -1.603063     -3.596901      6.926206
  C      -1.600022     -2.858721      8.278767
  C      -0.299724     -2.040679      8.234250
  C       0.688527     -2.888993      7.389233
  C      -0.139461     -4.074178      6.845453
  C      -2.517617     -5.935298      7.527868
  H       0.888017     -0.184275     -3.390897
  H      -0.291587     -1.296951     -4.114972
  H       0.993651     -1.926645     -3.063763
  H      -1.292015     -0.063660     -2.148614
  H      -0.010804     -0.685936     -1.103321
  H      -2.039099     -2.417584     -2.639920
  H      -0.761026     -3.041308     -1.585313
  H      -3.193130     -0.185896     -0.744969
  H      -3.954223     -1.443170     -1.755332
  H      -5.375171     -0.827869      0.227212
  H      -4.891642     -2.533758      0.270613
  H      -3.523493     -0.228672      1.757979
  H      -4.580385     -1.426007      2.513116
  H      -2.451136     -1.998472      4.032669
  H      -1.384442      0.219175      2.282190
  H      -2.221232      0.328978      3.831035
  H       0.449647      0.743338      3.796344
  H      -0.189191     -0.346191      5.045374
  H       0.932074     -1.192538      2.314876
  H       1.531360     -1.718130      3.900777
  H      -0.467255     -2.996857      4.343170
  H      -0.303310     -3.287092      2.617346
  H      -0.899634     -2.781986      0.714972
  H      -1.221320     -1.048741      0.784722
  H      -9.932402     -0.497053      7.508147
  H     -10.674315     -0.380468      5.896889
  H     -11.639114     -0.926084      7.284310
  H     -10.255251     -3.000167      7.470481
  H     -10.981983     -2.898178      5.862867
  H      -8.107505     -2.081155      6.572176
  H      -8.867623     -1.877526      4.973056
  H      -9.336933     -4.996340      7.010578
  H      -7.753532     -4.286329      7.413652
  H      -6.568637     -6.033835      6.377629
  H      -8.052624     -6.926389      6.705118
  H      -7.525224     -7.264985      4.341773
  H      -8.900403     -6.179444      4.405834
  H      -7.530130     -5.987028      1.922038
  H      -9.819812     -5.631091      2.360091
  H      -9.510754     -4.143252      3.267002
  H      -9.396718     -4.496906      0.215986
  H     -10.351028     -3.301075      1.116928
  H      -8.300323     -2.159012      1.871982
  H      -7.970503     -2.471909      0.158717
  H      -6.239933     -3.370536      2.110512
  H      -6.542783     -4.346901      0.681268
  H      -6.399914     -3.742277      5.340285
  H      -7.285755     -2.979353      4.005614
  H      -3.846478    -10.565841      9.131014
  H      -2.276697    -10.506977      9.958376
  H      -2.344916    -10.529790      8.183917
  H      -3.359693     -8.238358      9.986273
  H      -1.862242     -8.201220      9.050154
  H      -3.169654     -8.491091      6.926521
  H      -4.677837     -8.509979      7.850733
  H      -4.419760     -6.316095      9.698436
  H      -5.685054     -6.310526      8.452326
  H      -3.752189     -4.114955      9.266610
  H      -5.446746     -3.989521      8.809825
  H      -4.864809     -4.472888      6.443799
  H      -4.098599     -2.985180      7.019847
  H      -1.758007     -2.828436      6.144580
  H      -1.557700     -3.589786      9.102650
  H      -2.487505     -2.231767      8.438716
  H      -0.488216     -1.074431      7.741926
  H       0.084835     -1.817447      9.238378
  H       1.544672     -3.238652      7.981614
  H       1.097831     -2.293331      6.560275
  H      -0.010307     -4.954391      7.495420
  H       0.178396     -4.366247      5.837412
  H      -2.073500     -5.642406      8.502123
  H      -1.789960     -6.616135      7.073933
  N      -4.578401     -2.811429      4.474255
  N      -4.986925     -1.640676      4.914204
  H      -4.260668     -0.922982      4.984566
  H      -5.633598     -1.677957      5.709128
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.534993486883
  N      -3.052844     -3.608934      2.167056
  C      -2.928947     -4.570822      1.058114
  C      -2.306285     -5.831743      1.606310
  N      -3.118289     -6.243091      2.776708
  C      -4.290539     -7.045060      2.374726
  C      -5.389590     -6.877118      3.391004
  N      -5.631799     -5.456487      3.676130
  Mo     -3.978528     -4.318808      3.792295
  N      -2.777094     -5.016771      5.219784
  C      -1.693510     -5.865344      4.686907
  C      -2.296765     -6.933770      3.801714
  H      -1.111568     -6.336730      5.486093
  H      -0.976505     -5.261053      4.104568
  H      -2.948489     -7.588157      4.396593
  H      -1.529561     -7.557221      3.312311
  H      -6.288024     -7.355408      2.975701
  H      -5.148669     -7.417532      4.326751
  H      -4.642024     -6.663562      1.404609
  H      -4.011753     -8.105058      2.242890
  H      -2.340069     -4.161355      0.231364
  H      -3.920409     -4.787160      0.621497
  H      -1.287644     -5.611858      1.953480
  H      -2.259814     -6.647065      0.865229
  C       0.222306     -1.022426     -3.224948
  C      -0.664012     -0.870944     -1.990393
  C      -1.505431     -2.134987     -1.748652
  N      -2.418734     -2.133979     -0.606247
  C      -3.538151     -1.206412     -0.732580
  C      -4.529188     -1.473711      0.391961
  C      -3.853022     -1.264976      1.743566
  C      -2.625303     -2.180636      1.922720
  C      -1.790822     -1.746451      3.165270
  C      -1.439367     -0.238880      3.277485
  C      -0.076971     -0.205856      3.980916
  C       0.650780     -1.411203      3.376039
  C      -0.436487     -2.496440      3.343232
  C      -1.728591     -2.013563      0.669669
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  C     -10.236307     -2.323922      6.462628
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  N      -8.493625     -3.784719      5.427894
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  C      -7.824400     -6.218319      4.704167
  C      -7.096454     -5.142352      3.854008
  C      -7.706952     -5.058452      2.424938
  C      -9.228091     -4.763271      2.369092
  C      -9.421573     -3.979440      1.066947
  C      -8.192056     -3.066000      1.033044
  C      -7.047991     -3.970617      1.528491
  C      -7.278370     -3.811110      4.622002
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  N      -3.754879     -6.711559      7.686250
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  C      -2.504470     -5.986226      7.525105
  H       0.826724     -0.121539     -3.400950
  H      -0.382334     -1.200186     -4.127565
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  H      -0.035888     -0.664343     -1.108494
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  H      -0.915035     -2.755809      0.682504
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  H     -10.971600     -2.823995      5.811476
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  H      -8.870096     -1.816210      4.880339
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  H      -3.307862     -8.247094     10.021469
  H      -1.811166     -8.208682      9.084728
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  H      -4.618922     -8.591151      7.885928
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  H       0.051982     -1.905662      9.304278
  H       1.523836     -3.300515      8.033026
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  H      -0.023924     -5.006486      7.501775
  H       0.177331     -4.385398      5.855724
  H      -2.057418     -5.683141      8.493896
  H      -1.773379     -6.660902      7.068803
  N      -4.543615     -2.819712      4.497074
  N      -4.946610     -1.620328      4.883886
  H      -4.213550     -0.906995      4.912430
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141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.536158856476
  N      -3.080260     -3.612670      2.151650
  C      -2.930535     -4.585082      1.058419
  C      -2.292053     -5.828046      1.633323
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  C      -4.275651     -7.043820      2.350297
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  N      -5.625667     -5.475100      3.662823
  Mo     -3.996303     -4.317181      3.783024
  N      -2.778902     -4.983220      5.219786
  C      -1.700333     -5.839935      4.697064
  C      -2.312754     -6.925050      3.836087
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  H      -0.986024     -5.248192      4.099123
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  H      -6.290444     -7.344068      2.897178
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  H      -4.609908     -6.643696      1.382700
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  H      -1.283451     -5.583724      1.992958
  H      -2.215510     -6.649942      0.901102
  C       0.292979     -1.089328     -3.205577
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  H      -6.568675     -6.033697      6.377770
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  H      -7.525303     -7.264932      4.341965
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  H      -9.396848     -4.497235      0.216100
  H     -10.351066     -3.301227      1.116905
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  H      -6.239937     -3.370732      2.110309
  H      -6.542893     -4.347287      0.681216
  H      -6.399955     -3.742133      5.340275
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  H      -2.276491    -10.507171      9.958123
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  H      -3.359514     -8.238569      9.986144
  H      -1.862097     -8.201378      9.049971
  H      -3.169601     -8.491166      6.926371
  H      -4.677741     -8.510111      7.850655
  H      -4.419592     -6.316291      9.698440
  H      -5.684955     -6.310799      8.452392
  H      -3.752230     -4.115116      9.266696
  H      -5.446786     -3.989767      8.809897
  H      -4.864810     -4.472938      6.443855
  H      -4.098632     -2.985249      7.020003
  H      -1.758034     -2.828486      6.144599
  H      -1.557751     -3.589699      9.102700
  H      -2.487526     -2.231700      8.438683
  H      -0.488213     -1.074396      7.741941
  H       0.084824     -1.817431      9.238384
  H       1.544667     -3.238605      7.981606
  H       1.097777     -2.293319      6.560261
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  N      -4.578446     -2.811419      4.474319
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  H      -4.260718     -0.922972      4.984641
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141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.536159047400
  N      -3.079701     -3.612457      2.151709
  C      -2.930191     -4.584643      1.058171
  C      -2.292072     -5.827938      1.632727
  N      -3.115407     -6.247348      2.792528
  C      -4.275596     -7.043825      2.350384
  C      -5.395274     -6.892879      3.349290
  N      -5.625699     -5.474987      3.662877
  Mo     -3.996087     -4.317187      3.782936
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  H      -1.110742     -6.297317      5.498938
  H      -0.985784     -5.248026      4.099314
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  H      -2.216043     -6.649707      0.900319
  C       0.292148     -1.088497     -3.206212
  C      -0.619011     -0.921093     -1.991824
  C      -1.450478     -2.188167     -1.735528
  N      -2.379621     -2.168181     -0.607045
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  C       0.628616     -1.419625      3.350583
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  C      -1.603171     -3.597660      6.926116
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  H       0.887559     -0.183715     -3.391394
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  H      -0.761719     -3.040723     -1.585948
  H      -3.192981     -0.185037     -0.744506
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  H      -5.375131     -0.827051      0.227967
  H      -4.891593     -2.532926      0.270876
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  H      -4.580103     -1.425600      2.513580
  H      -2.450610     -1.997902      4.032561
  H      -1.383252      0.219403      2.282051
  H      -2.220569      0.329420      3.830593
  H       0.450340      0.743142      3.797042
  H      -0.189226     -0.346367      5.045716
  H       0.933212     -1.192582      2.315630
  H       1.531478     -1.718594      3.901729
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  H      -6.568797     -6.034329      6.378093
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  H      -9.820388     -5.630753      2.361771
  H      -9.510476     -4.142137      3.267126
  H      -9.397183     -4.498720      0.216403
  H     -10.351357     -3.302012      1.116330
  H      -8.300532     -2.159441      1.870257
  H      -7.970838     -2.473719      0.157234
  H      -6.240552     -3.370687      2.110259
  H      -6.542698     -4.347950      0.681391
  H      -6.399970     -3.741862      5.339909
  H      -7.285984     -2.979439      4.005087
  H      -3.846434    -10.565462      9.133868
  H      -2.276371    -10.506124      9.960661
  H      -2.345165    -10.530418      8.186255
  H      -3.359186     -8.237442      9.987028
  H      -1.861967     -8.201124      9.050514
  H      -3.169939     -8.492044      6.927337
  H      -4.677896     -8.510615      7.852008
  H      -4.419165     -6.316046      9.698770
  H      -5.684953     -6.311337      8.453098
  H      -3.752683     -4.115061      9.266254
  H      -5.447212     -3.990186      8.809254
  H      -4.864847     -4.473770      6.443300
  H      -4.098903     -2.985953      7.019385
  H      -1.757826     -2.829513      6.144114
  H      -1.558729     -3.589548      9.102589
  H      -2.487577     -2.231394      8.437645
  H      -0.487473     -1.074995      7.741968
  H       0.084763     -1.818470      9.238456
  H       1.544576     -3.239756      7.981856
  H       1.097965     -2.294608      6.560383
  H      -0.010700     -4.955263      7.495887
  H       0.178382     -4.367471      5.837795
  H      -2.073300     -5.643199      8.501752
  H      -1.790236     -6.616973      7.073404
  N      -4.578209     -2.811582      4.474458
  N      -4.986824     -1.640577      4.913811
  H      -4.260591     -0.922792      4.983728
  H      -5.633500     -1.677297      5.708622
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.536160775041
  N      -3.079192     -3.612004      2.151392
  C      -2.929658     -4.583844      1.057511
  C      -2.291950     -5.827460      1.631883
  N      -3.115216     -6.246857      2.791817
  C      -4.275416     -7.043468      2.349913
  C      -5.394786     -6.892746      3.349254
  N      -5.625678     -5.474906      3.662656
  Mo     -3.995972     -4.317079      3.782454
  N      -2.779185     -4.984173      5.219220
  C      -1.700012     -5.839996      4.696213
  C      -2.311573     -6.924754      3.834240
  H      -1.110772     -6.297354      5.498439
  H      -0.985648     -5.247494      4.099169
  H      -2.981099     -7.542695      4.447676
  H      -1.551166     -7.575977      3.370282
  H      -6.289557     -7.344829      2.898542
  H      -5.183421     -7.460067      4.275221
  H      -4.610312     -6.643315      1.382512
  H      -3.992426     -8.100744      2.205883
  H      -2.339794     -4.177588      0.229927
  H      -3.913785     -4.823709      0.615597
  H      -1.283023     -5.584129      1.991243
  H      -2.216392     -6.649084      0.899266
  C       0.291872     -1.088340     -3.207018
  C      -0.618528     -0.920931     -1.992060
  C      -1.450632     -2.187659     -1.736011
  N      -2.379655     -2.167699     -0.607411
  C      -3.504908     -1.256913     -0.767225
  C      -4.514126     -1.501363      0.344756
  C      -3.855642     -1.277723      1.703040
  C      -2.629963     -2.190009      1.917713
  C      -1.813778     -1.746794      3.173531
  C      -1.457332     -0.240199      3.279197
  C      -0.080788     -0.205672      3.956661
  C       0.629121     -1.420367      3.350841
  C      -0.463360     -2.499022      3.364024
  C      -1.710727     -2.036427      0.678785
  C     -10.645227     -0.979665      6.820852
  C     -10.245535     -2.425513      6.532591
  C      -8.870926     -2.513624      5.875286
  N      -8.496568     -3.860369      5.463726
  C      -8.340400     -4.774186      6.601148
  C      -7.645637     -6.070791      6.149606
  C      -7.832183     -6.260531      4.648447
  C      -7.090409     -5.154483      3.851112
  C      -7.693881     -5.017281      2.421518
  C      -9.214683     -4.713763      2.374550
  C      -9.404325     -3.860787      1.115773
  C      -8.165418     -2.960149      1.123029
  C      -7.031263     -3.903456      1.561734
  C      -7.272967     -3.853752      4.671471
  C      -2.835608    -10.133683      9.092901
  C      -2.887226     -8.607600      9.065334
  C      -3.656563     -8.093689      7.838384
  N      -3.778196     -6.649116      7.676064
  C      -4.647323     -6.000472      8.659333
  C      -4.497523     -4.476620      8.543897
  C      -4.098598     -4.079161      7.122169
  C      -2.723235     -4.648924      6.681649
  C      -1.603572     -3.598242      6.925766
  C      -1.600875     -2.859217      8.277879
  C      -0.300161     -2.041794      8.233728
  C       0.688052     -2.890558      7.389124
  C      -0.140029     -4.075784      6.845624
  C      -2.518455     -5.936566      7.527198
  H       0.887862     -0.183906     -3.392021
  H      -0.293917     -1.294305     -4.116005
  H       0.991631     -1.926753     -3.066832
  H      -1.290809     -0.061929     -2.147300
  H      -0.009142     -0.686668     -1.104083
  H      -2.040271     -2.415196     -2.640528
  H      -0.762246     -3.040595     -1.586828
  H      -3.192528     -0.184403     -0.744841
  H      -3.954833     -1.441089     -1.754973
  H      -5.374772     -0.825956      0.228035
  H      -4.891538     -2.531924      0.270727
  H      -3.522502     -0.227616      1.758459
  H      -4.579750     -1.425176      2.513502
  H      -2.450287     -1.997178      4.032168
  H      -1.381844      0.219744      2.281974
  H      -2.219390      0.329844      3.830342
  H       0.451693      0.742369      3.797590
  H      -0.188735     -0.347013      5.045910
  H       0.934197     -1.193312      2.316024
  H       1.531691     -1.719859      3.902189
  H      -0.467526     -2.998166      4.342005
  H      -0.302965     -3.286550      2.615813
  H      -0.898916     -2.779800      0.714189
  H      -1.221846     -1.046903      0.783816
  H      -9.933438     -0.497802      7.508634
  H     -10.674892     -0.381752      5.897100
  H     -11.639884     -0.927529      7.284333
  H     -10.255057     -3.001037      7.471194
  H     -10.981951     -2.899664      5.863665
  H      -8.107683     -2.081619      6.572589
  H      -8.867920     -1.878316      4.973501
  H      -9.335328     -4.996143      7.012265
  H      -7.751222     -4.286571      7.413330
  H      -6.568501     -6.035992      6.378022
  H      -8.053516     -6.927031      6.704940
  H      -7.524934     -7.265323      4.341730
  H      -8.900152     -6.179924      4.405883
  H      -7.531016     -5.987170      1.922406
  H      -9.820452     -5.630321      2.362299
  H      -9.510306     -4.141356      3.266944
  H      -9.396718     -4.499275      0.216407
  H     -10.351204     -3.302288      1.115638
  H      -8.300623     -2.159308      1.869655
  H      -7.970496     -2.473996      0.156800
  H      -6.240897     -3.370051      2.110904
  H      -6.541930     -4.347681      0.681969
  H      -6.399715     -3.742040      5.340202
  H      -7.286199     -2.979668      4.005620
  H      -3.847858    -10.564087      9.137552
  H      -2.277476    -10.504446      9.963718
  H      -2.346895    -10.530532      8.189374
  H      -3.359584     -8.235504      9.988256
  H      -1.862700     -8.200444      9.051151
  H      -3.171640     -8.492643      6.928675
  H      -4.679205     -8.510220      7.854080
  H      -4.418970     -6.314540      9.699196
  H      -5.685440     -6.310649      8.454082
  H      -3.753234     -4.113747      9.265548
  H      -5.447684     -3.989309      8.808226
  H      -4.865109     -4.474101      6.442627
  H      -4.099010     -2.986134      7.018144
  H      -1.758070     -2.830191      6.143627
  H      -1.559332     -3.589778      9.102260
  H      -2.488140     -2.231735      8.436987
  H      -0.487917     -1.075414      7.741375
  H       0.084086     -1.818718      9.238015
  H       1.544067     -3.240152      7.981721
  H       1.097429     -2.295168      6.560063
  H      -0.011125     -4.955765      7.495887
  H       0.178098     -4.368188      5.837753
  H      -2.073581     -5.643750      8.501171
  H      -1.791444     -6.617768      7.072706
  N      -4.578250     -2.811700      4.474264
  N      -4.986975     -1.640741      4.913522
  H      -4.260842     -0.922784      4.983328
  H      -5.633621     -1.677329      5.708157
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.536160993608
  N      -3.078931     -3.612226      2.151034
  C      -2.929252     -4.584022      1.057165
  C      -2.291698     -5.827641      1.631775
  N      -3.115025     -6.246999      2.791735
  C      -4.275151     -7.043663      2.349712
  C      -5.394451     -6.893091      3.349212
  N      -5.625461     -5.475262      3.662522
  Mo     -3.995859     -4.317309      3.782112
  N      -2.779076     -4.984430      5.218980
  C      -1.699723     -5.839923      4.695901
  C      -2.311178     -6.924824      3.834045
  H      -1.110454     -6.297178      5.498200
  H      -0.985486     -5.247281      4.098862
  H      -2.980514     -7.542867      4.447587
  H      -1.550747     -7.575950      3.370001
  H      -6.289212     -7.345252      2.898551
  H      -5.182963     -7.460325      4.275202
  H      -4.610144     -6.643307      1.382432
  H      -3.992101     -8.100899      2.205554
  H      -2.339223     -4.177958      0.229620
  H      -3.913313     -4.824049      0.615162
  H      -1.282765     -5.584389      1.991181
  H      -2.216173     -6.649293      0.899186
  C       0.292091     -1.086828     -3.206719
  C      -0.618362     -0.919990     -1.991720
  C      -1.450258     -2.186949     -1.736159
  N      -2.379402     -2.167556     -0.607653
  C      -3.504785     -1.256926     -0.767403
  C      -4.514049     -1.501415      0.344493
  C      -3.855645     -1.278018      1.702845
  C      -2.629814     -2.190136      1.917564
  C      -1.813700     -1.746944      3.173410
  C      -1.457255     -0.240356      3.279214
  C      -0.080499     -0.205955      3.956320
  C       0.629196     -1.420642      3.350265
  C      -0.463328     -2.499250      3.363843
  C      -1.710593     -2.036311      0.678637
  C     -10.644423     -0.980563      6.822263
  C     -10.245062     -2.426446      6.533735
  C      -8.870722     -2.514510      5.875909
  N      -8.496383     -3.861173      5.464079
  C      -8.339968     -4.775136      6.601349
  C      -7.645200     -6.071606      6.149437
  C      -7.832118     -6.260908      4.648240
  C      -7.090151     -5.154810      3.851224
  C      -7.693734     -5.017408      2.421662
  C      -9.214541     -4.713990      2.374738
  C      -9.404233     -3.860675      1.116178
  C      -8.165290     -2.960093      1.123569
  C      -7.031141     -3.903598      1.561865
  C      -7.272811     -3.854215      4.671743
  C      -2.837955    -10.132995      9.094175
  C      -2.888993     -8.606906      9.065892
  C      -3.658023     -8.093200      7.838677
  N      -3.778918     -6.648573      7.676040
  C      -4.647978     -5.999397      8.659013
  C      -4.497876     -4.475558      8.543101
  C      -4.098459     -4.078708      7.121375
  C      -2.723213     -4.648978      6.681393
  C      -1.603347     -3.598386      6.925295
  C      -1.600854     -2.858607      8.277009
  C      -0.300004     -2.041406      8.232754
  C       0.688274     -2.890732      7.388789
  C      -0.139856     -4.076117      6.845690
  C      -2.518885     -5.936570      7.527025
  H       0.887988     -0.182259     -3.391361
  H      -0.293648     -1.292513     -4.115801
  H       0.991933     -1.925221     -3.066830
  H      -1.290758     -0.061018     -2.146644
  H      -0.009016     -0.685948     -1.103658
  H      -2.039816     -2.414297     -2.640770
  H      -0.761699     -3.039792     -1.587205
  H      -3.192482     -0.184385     -0.745123
  H      -3.954731     -1.441184     -1.755124
  H      -5.374615     -0.825907      0.227801
  H      -4.891527     -2.531949      0.270350
  H      -3.522814     -0.227832      1.758634
  H      -4.579839     -1.425893      2.513172
  H      -2.450191     -1.997272      4.032086
  H      -1.382101      0.219803      2.282065
  H      -2.219156      0.329558      3.830707
  H       0.451988      0.742071      3.797164
  H      -0.188140     -0.347371      5.045591
  H       0.933918     -1.193632      2.315332
  H       1.531957     -1.720174      3.901286
  H      -0.467327     -2.998163      4.341938
  H      -0.303093     -3.286896      2.615728
  H      -0.898635     -2.779533      0.714054
  H      -1.221831     -1.046730      0.783734
  H      -9.932264     -0.498927      7.509829
  H     -10.674282     -0.382571      5.898569
  H     -11.638889     -0.928268      7.286135
  H     -10.254251     -3.002051      7.472292
  H     -10.981791     -2.900442      5.865046
  H      -8.107253     -2.082507      6.572970
  H      -8.868065     -1.879155      4.974157
  H      -9.334829     -4.997189      7.012573
  H      -7.750708     -4.287586      7.413511
  H      -6.568013     -6.036792      6.377660
  H      -8.052941     -6.928001      6.704638
  H      -7.525196     -7.265704      4.341239
  H      -8.900102     -6.179891      4.405902
  H      -7.530861     -5.987273      1.922508
  H      -9.820290     -5.630556      2.362225
  H      -9.510256     -4.141836      3.267274
  H      -9.396696     -4.498957      0.216663
  H     -10.351101     -3.302159      1.116221
  H      -8.300355     -2.159521      1.870512
  H      -7.970380     -2.473582      0.157518
  H      -6.240631     -3.370244      2.110922
  H      -6.542029     -4.347766      0.681951
  H      -6.399595     -3.742465      5.340473
  H      -7.286227     -2.980146      4.005863
  H      -3.850382    -10.562963      9.138995
  H      -2.279996    -10.503563      9.965189
  H      -2.349363    -10.530478      8.190865
  H      -3.361362     -8.234280      9.988595
  H      -1.864321     -8.200126      9.051700
  H      -3.173243     -8.492580      6.929081
  H      -4.680874     -8.509197      7.854492
  H      -4.419444     -6.312896      9.699013
  H      -5.686144     -6.309513      8.453919
  H      -3.753900     -4.112389      9.264904
  H      -5.448106     -3.988057      8.806849
  H      -4.864819     -4.473672      6.441671
  H      -4.098452     -2.985728      7.017026
  H      -1.757567     -2.830706      6.142739
  H      -1.559614     -3.588715      9.101806
  H      -2.488057     -2.230902      8.435550
  H      -0.487471     -1.075209      7.739935
  H       0.084026     -1.817943      9.237039
  H       1.544107     -3.240138      7.981749
  H       1.097776     -2.295778      6.559510
  H      -0.011134     -4.955847      7.496349
  H       0.178466     -4.368979      5.838015
  H      -2.073888     -5.643943      8.501029
  H      -1.792182     -6.618088      7.072439
  N      -4.578420     -2.811906      4.473816
  N      -4.987186     -1.641237      4.913430
  H      -4.261210     -0.923146      4.983408
  H      -5.633850     -1.678121      5.708079
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.536162660792
  N      -3.078764     -3.612157      2.150540
  C      -2.928661     -4.583782      1.056674
  C      -2.291346     -5.827432      1.631570
  N      -3.114822     -6.246692      2.791504
  C      -4.274813     -7.043416      2.349177
  C      -5.394095     -6.893224      3.348790
  N      -5.625227     -5.475450      3.662164
  Mo     -3.995898     -4.317207      3.781577
  N      -2.779163     -4.984339      5.218683
  C      -1.699580     -5.839426      4.695499
  C      -2.310946     -6.924502      3.833748
  H      -1.110211     -6.296540      5.497829
  H      -0.985522     -5.246611      4.098441
  H      -2.980274     -7.542404      4.447440
  H      -1.550567     -7.575688      3.369730
  H      -6.288821     -7.345389      2.898056
  H      -5.182516     -7.460507      4.274721
  H      -4.609925     -6.642771      1.382073
  H      -3.991614     -8.100568      2.204769
  H      -2.338140     -4.177793      0.229429
  H      -3.912491     -4.823842      0.614167
  H      -1.282404     -5.584303      1.991019
  H      -2.215873     -6.649141      0.899036
  C       0.292779     -1.086249     -3.206451
  C      -0.617898     -0.919592     -1.991594
  C      -1.449614     -2.186695     -1.736235
  N      -2.378965     -2.167564     -0.607883
  C      -3.504449     -1.257099     -0.767826
  C      -4.513801     -1.501339      0.344051
  C      -3.855537     -1.278022      1.702452
  C      -2.629644     -2.190011      1.917299
  C      -1.813700     -1.746932      3.173295
  C      -1.456821     -0.240392      3.278857
  C      -0.079631     -0.206232      3.955164
  C       0.629305     -1.421300      3.349056
  C      -0.463534     -2.499570      3.363907
  C      -1.710325     -2.036024      0.678467
  C     -10.643613     -0.982037      6.824364
  C     -10.244640     -2.427931      6.535358
  C      -8.870594     -2.515787      5.876903
  N      -8.496130     -3.862288      5.464642
  C      -8.339470     -4.776719      6.601527
  C      -7.644277     -6.072761      6.149013
  C      -7.831777     -6.261579      4.647789
  C      -7.089864     -5.155176      3.851212
  C      -7.693524     -5.017475      2.421625
  C      -9.214441     -4.714591      2.374649
  C      -9.404339     -3.860488      1.116629
  C      -8.165557     -2.959723      1.124498
  C      -7.031233     -3.903381      1.561994
  C      -7.272674     -3.854776      4.672081
  C      -2.840424    -10.132145      9.095096
  C      -2.890770     -8.606032      9.066199
  C      -3.659963     -8.092359      7.839109
  N      -3.779966     -6.647643      7.676229
  C      -4.648546     -5.997808      8.659179
  C      -4.498027     -4.473962      8.542712
  C      -4.098433     -4.077888      7.120837
  C      -2.723454     -4.648770      6.681133
  C      -1.603385     -3.598393      6.925080
  C      -1.600894     -2.858659      8.276820
  C      -0.300121     -2.041372      8.232429
  C       0.688282     -2.890989      7.388890
  C      -0.139945     -4.076236      6.845560
  C      -2.519604     -5.936392      7.526756
  H       0.888607     -0.181601     -3.390935
  H      -0.292780     -1.291952     -4.115641
  H       0.992689     -1.924573     -3.066488
  H      -1.290375     -0.060692     -2.146564
  H      -0.008716     -0.685501     -1.103431
  H      -2.039033     -2.414075     -2.640930
  H      -0.760898     -3.039411     -1.587263
  H      -3.192205     -0.184496     -0.745933
  H      -3.954397     -1.441660     -1.755503
  H      -5.374215     -0.825666      0.227260
  H      -4.891431     -2.531822      0.270021
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  H      -4.579760     -1.426204      2.512663
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  H      -1.382201      0.219791      2.281694
  H      -2.218265      0.329673      3.830816
  H       0.453057      0.741594      3.795487
  H      -0.186698     -0.347332      5.044556
  H       0.933267     -1.194800      2.313793
  H       1.532410     -1.720873      3.899497
  H      -0.467376     -2.997465      4.342518
  H      -0.303843     -3.287973      2.616461
  H      -0.898120     -2.778975      0.714084
  H      -1.221880     -1.046279      0.783487
  H      -9.931242     -0.500880      7.512041
  H     -10.673313     -0.383753      5.900862
  H     -11.638024     -0.929586      7.288336
  H     -10.253434     -3.003749      7.473786
  H     -10.981732     -2.901673      5.866889
  H      -8.106920     -2.083759      6.573736
  H      -8.868381     -1.880287      4.975252
  H      -9.334301     -4.999195      7.012601
  H      -7.750417     -4.289334      7.413938
  H      -6.567046     -6.037436      6.376911
  H      -8.051412     -6.929505      6.704129
  H      -7.525115     -7.266340      4.340380
  H      -8.899817     -6.180253      4.405872
  H      -7.530301     -5.987213      1.922332
  H      -9.819858     -5.631362      2.361383
  H      -9.510574     -4.143173      3.267529
  H      -9.396758     -4.498207      0.216715
  H     -10.351316     -3.302152      1.117077
  H      -8.300642     -2.159727      1.872062
  H      -7.970763     -2.472465      0.158798
  H      -6.240500     -3.370158      2.110872
  H      -6.542465     -4.347240      0.681735
  H      -6.399425     -3.742936      5.340733
  H      -7.286558     -2.980656      4.006279
  H      -3.853041    -10.561600      9.140560
  H      -2.282246    -10.502596      9.966021
  H      -2.352420    -10.530263      8.191750
  H      -3.362712     -8.232891      9.988909
  H      -1.865923     -8.199724      9.051567
  H      -3.175807     -8.492239      6.929401
  H      -4.683094     -8.507627      7.855480
  H      -4.419467     -6.310721      9.699242
  H      -5.686830     -6.307779      8.454546
  H      -3.754194     -4.110467      9.264478
  H      -5.448248     -3.986211      8.806067
  H      -4.864873     -4.472879      6.441253
  H      -4.097916     -2.984970      7.016048
  H      -1.757519     -2.830664      6.142589
  H      -1.559504     -3.588795      9.101593
  H      -2.488137     -2.231031      8.435421
  H      -0.487614     -1.075382      7.739217
  H       0.083763     -1.817508      9.236682
  H       1.543786     -3.240561      7.982213
  H       1.098099     -2.296133      6.559688
  H      -0.011317     -4.956111      7.496039
  H       0.178462     -4.368953      5.837869
  H      -2.074176     -5.644130      8.500697
  H      -1.793488     -6.618332      7.071855
  N      -4.578953     -2.811802      4.473154
  N      -4.987772     -1.641629      4.913521
  H      -4.262021     -0.923326      4.983827
  H      -5.634397     -1.679091      5.708190
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.536164050844
  N      -3.078653     -3.612202      2.150212
  C      -2.928117     -4.583797      1.056445
  C      -2.290973     -5.827408      1.631652
  N      -3.114651     -6.246477      2.791536
  C      -4.274526     -7.043319      2.349096
  C      -5.393755     -6.893297      3.348769
  N      -5.624924     -5.475529      3.662137
  Mo     -3.995829     -4.316998      3.781280
  N      -2.778995     -4.983975      5.218546
  C      -1.699372     -5.838942      4.695327
  C      -2.310848     -6.924193      3.833848
  H      -1.109906     -6.295902      5.497689
  H      -0.985424     -5.246162      4.098113
  H      -2.980322     -7.541659      4.447829
  H      -1.550644     -7.575670      3.369986
  H      -6.288482     -7.345472      2.898057
  H      -5.182099     -7.460581      4.274676
  H      -4.609744     -6.642583      1.382074
  H      -3.991168     -8.100415      2.204618
  H      -2.337167     -4.177876      0.229463
  H      -3.911737     -4.823897      0.613504
  H      -1.282052     -5.584287      1.991168
  H      -2.215453     -6.649227      0.899252
  C       0.293361     -1.085314     -3.205869
  C      -0.617714     -0.918959     -1.991270
  C      -1.449048     -2.186339     -1.736119
  N      -2.378625     -2.167547     -0.607936
  C      -3.504264     -1.257327     -0.768067
  C      -4.513700     -1.501412      0.343789
  C      -3.855611     -1.278159      1.702255
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  C      -1.456717     -0.240378      3.278702
  C      -0.078991     -0.206216      3.953964
  C       0.629330     -1.421514      3.347620
  C      -0.463604     -2.499642      3.363950
  C      -1.710166     -2.035779      0.678463
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  N      -8.496066     -3.862923      5.464870
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  C      -7.831305     -6.262049      4.648018
  C      -7.089598     -5.155565      3.851376
  C      -7.693387     -5.018040      2.421784
  C      -9.214435     -4.715728      2.374839
  C      -9.404667     -3.861165      1.117158
  C      -8.166077     -2.960165      1.125171
  C      -7.031516     -3.903786      1.562067
  C      -7.272696     -3.855107      4.672161
  C      -2.843296    -10.131864      9.094839
  C      -2.892685     -8.605708      9.065790
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  N      -3.780646     -6.646698      7.676124
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  C      -4.497978     -4.472617      8.542316
  C      -4.098016     -4.076933      7.120425
  C      -2.723265     -4.648398      6.680976
  C      -1.602878     -3.598354      6.925093
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  C      -0.299376     -2.041665      8.232544
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  C      -0.139514     -4.076426      6.845479
  C      -2.519911     -5.936205      7.526453
  H       0.888915     -0.180453     -3.390204
  H      -0.291868     -1.291254     -4.115218
  H       0.993535     -1.923380     -3.065688
  H      -1.290434     -0.060284     -2.146425
  H      -0.008855     -0.684649     -1.102939
  H      -2.038226     -2.413873     -2.640936
  H      -0.760064     -3.038822     -1.587060
  H      -3.192203     -0.184636     -0.746490
  H      -3.954149     -1.442170     -1.755726
  H      -5.374015     -0.825633      0.226902
  H      -4.891425     -2.531862      0.269830
  H      -3.523447     -0.227788      1.758767
  H      -4.579823     -1.426690      2.512399
  H      -2.450600     -1.996618      4.032002
  H      -1.382865      0.219907      2.281538
  H      -2.217743      0.329633      3.831289
  H       0.453675      0.741531      3.793751
  H      -0.185303     -0.347076      5.043473
  H       0.932259     -1.195402      2.311974
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  H      -0.304474     -3.288876      2.617255
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  H      -1.222050     -1.045879      0.783472
  H      -9.930564     -0.501532      7.512279
  H     -10.673703     -0.384804      5.901566
  H     -11.637484     -0.930355      7.289819
  H     -10.252660     -3.004428      7.474816
  H     -10.981841     -2.902744      5.868268
  H      -8.106822     -2.084121      6.573521
  H      -8.869094     -1.881113      4.975373
  H      -9.334075     -5.000281      7.012571
  H      -7.750549     -4.289851      7.414293
  H      -6.566164     -6.037034      6.376865
  H      -8.049904     -6.929987      6.704539
  H      -7.524703     -7.266831      4.340600
  H      -8.899408     -6.180746      4.406391
  H      -7.529799     -5.987753      1.922564
  H      -9.819441     -5.632763      2.361096
  H      -9.510890     -4.144852      3.267961
  H      -9.397127     -4.498529      0.216992
  H     -10.351768     -3.303038      1.117989
  H      -8.301193     -2.160507      1.873099
  H      -7.971529     -2.472465      0.159641
  H      -6.240524     -3.370592      2.110601
  H      -6.543122     -4.347506      0.681524
  H      -6.399448     -3.743008      5.340755
  H      -7.286986     -2.981099      4.006232
  H      -3.856174    -10.560666      9.140664
  H      -2.285090    -10.502554      9.965645
  H      -2.355805    -10.530404      8.191400
  H      -3.364298     -8.232231      9.988528
  H      -1.867580     -8.200063      9.051026
  H      -3.177928     -8.491689      6.928996
  H      -4.685128     -8.506032      7.855284
  H      -4.419387     -6.308981      9.699198
  H      -5.687244     -6.306248      8.454765
  H      -3.754322     -4.109020      9.264189
  H      -5.448201     -3.984676      8.805328
  H      -4.864534     -4.471698      6.440803
  H      -4.096941     -2.984030      7.015485
  H      -1.756911     -2.830435      6.142772
  H      -1.558730     -3.589161      9.101606
  H      -2.487374     -2.231214      8.435793
  H      -0.486832     -1.075705      7.739261
  H       0.084536     -1.817763      9.236780
  H       1.544253     -3.241273      7.982498
  H       1.099008     -2.296581      6.559952
  H      -0.011011     -4.956494      7.495750
  H       0.178863     -4.368959      5.837733
  H      -2.074060     -5.644418      8.500340
  H      -1.794379     -6.618512      7.071162
  N      -4.579367     -2.811540      4.472601
  N      -4.988220     -1.641777      4.913641
  H      -4.262683     -0.923276      4.984147
  H      -5.634763     -1.679719      5.708380
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.536162823559
  N      -3.078526     -3.612140      2.149898
  C      -2.927301     -4.583675      1.056238
  C      -2.290272     -5.827176      1.631811
  N      -3.114266     -6.246012      2.791558
  C      -4.273918     -7.043109      2.348997
  C      -5.393215     -6.893272      3.348560
  N      -5.624494     -5.475531      3.662023
  Mo     -3.995711     -4.316567      3.780964
  N      -2.778733     -4.983312      5.218449
  C      -1.699066     -5.838187      4.695226
  C      -2.310651     -6.923631      3.834040
  H      -1.109488     -6.294951      5.497620
  H      -0.985220     -5.245468      4.097839
  H      -2.980400     -7.540465      4.448363
  H      -1.550658     -7.575514      3.370437
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  H      -4.609164     -6.642398      1.381973
  H      -3.990268     -8.100128      2.204538
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  H      -1.281426     -5.583959      1.991460
  H      -2.214570     -6.649140      0.899603
  C       0.293924     -1.084577     -3.205277
  C      -0.617639     -0.918368     -1.991025
  C      -1.448586     -2.186002     -1.735932
  N      -2.378365     -2.167412     -0.607887
  C      -3.504159     -1.257446     -0.768215
  C      -4.513631     -1.501422      0.343663
  C      -3.855725     -1.278181      1.702192
  C      -2.629569     -2.189731      1.917099
  C      -1.813881     -1.746829      3.173403
  C      -1.456537     -0.240215      3.278430
  C      -0.077962     -0.206046      3.951999
  C       0.629331     -1.421766      3.345315
  C      -0.463797     -2.499593      3.364096
  C      -1.710040     -2.035266      0.678519
  C     -10.643609     -0.983989      6.825480
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  N      -8.495976     -3.863675      5.464947
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  C      -7.089267     -5.156087      3.851379
  C      -7.693245     -5.018869      2.421809
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  C      -9.405368     -3.862109      1.117967
  C      -8.167106     -2.960683      1.126197
  C      -7.032123     -3.904218      1.562063
  C      -7.272723     -3.855541      4.672057
  C      -2.846962    -10.131460      9.094359
  C      -2.895015     -8.605252      9.065102
  C      -3.663969     -8.090393      7.838410
  N      -3.781584     -6.645354      7.676155
  C      -4.649188     -5.994592      8.659301
  C      -4.497765     -4.470807      8.542086
  C      -4.097326     -4.075580      7.120185
  C      -2.722932     -4.647875      6.680880
  C      -1.602036     -3.598406      6.925345
  C      -1.598908     -2.859570      8.277596
  C      -0.297921     -2.042676      8.233253
  C       0.690137     -2.892608      7.389658
  C      -0.138829     -4.076939      6.845340
  C      -2.520351     -5.935906      7.526249
  H       0.889163     -0.179501     -3.389574
  H      -0.290903     -1.290939     -4.114788
  H       0.994401     -1.922322     -3.064691
  H      -1.290615     -0.059964     -2.146546
  H      -0.009176     -0.683690     -1.102517
  H      -2.037510     -2.413798     -2.640856
  H      -0.759347     -3.038245     -1.586685
  H      -3.192320     -0.184650     -0.746948
  H      -3.953994     -1.442559     -1.755851
  H      -5.373890     -0.825586      0.226688
  H      -4.891398     -2.531863      0.269790
  H      -3.523962     -0.227700      1.759133
  H      -4.579886     -1.427134      2.512280
  H      -2.450878     -1.996085      4.032147
  H      -1.383887      0.220128      2.281214
  H      -2.216860      0.329804      3.831970
  H       0.454689      0.741548      3.790855
  H      -0.183043     -0.346467      5.041690
  H       0.930615     -1.196320      2.309048
  H       1.533716     -1.720979      3.893844
  H      -0.466694     -2.994657      4.344166
  H      -0.305659     -3.290219      2.618656
  H      -0.897249     -2.777567      0.714444
  H      -1.222472     -1.045106      0.783483
  H      -9.930385     -0.502124      7.511768
  H     -10.674838     -0.386387      5.901595
  H     -11.637358     -0.931581      7.290872
  H     -10.251909     -3.005177      7.475725
  H     -10.981967     -2.904389      5.869500
  H      -8.106893     -2.084524      6.573117
  H      -8.869922     -1.882082      4.975286
  H      -9.333873     -5.001668      7.012221
  H      -7.750902     -4.290391      7.414625
  H      -6.564958     -6.036296      6.376729
  H      -8.047829     -6.930451      6.705064
  H      -7.523983     -7.267473      4.340897
  H      -8.898768     -6.181532      4.406993
  H      -7.529091     -5.988484      1.922594
  H      -9.818843     -5.634924      2.360569
  H      -9.511364     -4.147475      3.268603
  H      -9.397928     -4.498845      0.217360
  H     -10.352679     -3.304339      1.119503
  H      -8.302291     -2.161577      1.874715
  H      -7.973038     -2.472252      0.160938
  H      -6.240725     -3.371133      2.110114
  H      -6.544339     -4.347611      0.681002
  H      -6.399455     -3.743218      5.340579
  H      -7.287449     -2.981631      4.006031
  H      -3.860186    -10.559361      9.140897
  H      -2.288543    -10.502476      9.964889
  H      -2.360363    -10.530579      8.190692
  H      -3.365970     -8.231278      9.987972
  H      -1.869548     -8.200542      9.049933
  H      -3.180888     -8.490797      6.928357
  H      -4.687817     -8.503842      7.855168
  H      -4.419233     -6.306807      9.699386
  H      -5.687718     -6.304091      8.455360
  H      -3.754234     -4.107199      9.264066
  H      -5.447929     -3.982540      8.804732
  H      -4.864028     -4.469822      6.440492
  H      -4.095405     -2.982682      7.015181
  H      -1.755941     -2.830063      6.143418
  H      -1.557456     -3.590278      9.101855
  H      -2.485898     -2.231765      8.436886
  H      -0.485204     -1.076640      7.740052
  H       0.086093     -1.818962      9.237491
  H       1.545078     -3.243177      7.983201
  H       1.100813     -2.297660      6.560902
  H      -0.010608     -4.957515      7.494993
  H       0.179401     -4.368893      5.837387
  H      -2.074060     -5.644570      8.500059
  H      -1.795533     -6.618741      7.070633
  N      -4.579962     -2.811074      4.471927
  N      -4.988873     -1.641874      4.914051
  H      -4.263625     -0.923103      4.984860
  H      -5.635261     -1.680530      5.708869
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.536163632829
  N      -3.078363     -3.611910      2.149707
  C      -2.926300     -4.583445      1.056186
  C      -2.289354     -5.826792      1.632173
  N      -3.113787     -6.245433      2.791654
  C      -4.273177     -7.042851      2.349037
  C      -5.392583     -6.893092      3.348417
  N      -5.623956     -5.475388      3.662099
  Mo     -3.995484     -4.315909      3.780777
  N      -2.778256     -4.982295      5.218420
  C      -1.698673     -5.837308      4.695293
  C      -2.310444     -6.922904      3.834442
  H      -1.109062     -6.293900      5.497758
  H      -0.984821     -5.244779      4.097731
  H      -2.980544     -7.539012      4.449109
  H      -1.550676     -7.575281      3.371182
  H      -6.287205     -7.345266      2.897533
  H      -5.181080     -7.460543      4.274254
  H      -4.608383     -6.642289      1.381923
  H      -3.989219     -8.099803      2.204707
  H      -2.334272     -4.177372      0.230055
  H      -3.909292     -4.823683      0.611970
  H      -1.280658     -5.583409      1.992112
  H      -2.213296     -6.648894      0.900164
  C       0.294157     -1.084401     -3.204980
  C      -0.617734     -0.918086     -1.990993
  C      -1.448438     -2.185834     -1.735696
  N      -2.378267     -2.167150     -0.607673
  C      -3.504177     -1.257375     -0.768172
  C      -4.513652     -1.501254      0.343757
  C      -3.855859     -1.278020      1.702343
  C      -2.629512     -2.189315      1.917137
  C      -1.813978     -1.746538      3.173635
  C      -1.456319     -0.239874      3.278363
  C      -0.076705     -0.205737      3.949849
  C       0.629391     -1.421865      3.342575
  C      -0.463930     -2.499356      3.364207
  C      -1.709966     -2.034486      0.678670
  C     -10.644720     -0.985214      6.824907
  C     -10.244678     -2.431094      6.537129
  C      -8.871422     -2.517972      5.876831
  N      -8.495917     -3.864253      5.464931
  C      -8.338827     -4.778604      6.601874
  C      -7.641000     -6.073315      6.149761
  C      -7.829589     -6.263211      4.648836
  C      -7.088885     -5.156549      3.851491
  C      -7.693058     -5.019841      2.421962
  C      -9.214560     -4.719378      2.375447
  C      -9.406153     -3.863497      1.118837
  C      -8.168281     -2.961540      1.127059
  C      -7.032782     -3.904781      1.562103
  C      -7.272728     -3.855866      4.671961
  C      -2.851162    -10.131371      9.093116
  C      -2.897565     -8.605106      9.063907
  C      -3.666283     -8.089153      7.837536
  N      -3.782428     -6.643905      7.676043
  C      -4.649323     -5.992768      8.659500
  C      -4.497457     -4.469033      8.541880
  C      -4.096402     -4.074071      7.120072
  C      -2.722350     -4.647206      6.680863
  C      -1.600843     -3.598446      6.925865
  C      -1.597185     -2.860443      8.278569
  C      -0.295895     -2.044043      8.234468
  C       0.691748     -2.894059      7.390508
  C      -0.137841     -4.077613      6.845417
  C      -2.520637     -5.935558      7.526035
  H       0.889129     -0.179184     -3.389442
  H      -0.290394     -1.291266     -4.114554
  H       0.994885     -1.921862     -3.063953
  H      -1.290896     -0.059902     -2.146922
  H      -0.009545     -0.682996     -1.102404
  H      -2.037230     -2.413946     -2.640628
  H      -0.759058     -3.037924     -1.586201
  H      -3.192521     -0.184500     -0.747121
  H      -3.953980     -1.442677     -1.755794
  H      -5.373876     -0.825382      0.226715
  H      -4.891455     -2.531688      0.269941
  H      -3.524487     -0.227439      1.759657
  H      -4.579964     -1.427408      2.512395
  H      -2.451011     -1.995425      4.032429
  H      -1.385208      0.220661      2.281137
  H      -2.215790      0.330057      3.833160
  H       0.455881      0.741714      3.787667
  H      -0.180249     -0.345755      5.039733
  H       0.928687     -1.197060      2.305595
  H       1.534726     -1.720848      3.889657
  H      -0.466050     -2.992491      4.345271
  H      -0.307035     -3.291524      2.620142
  H      -0.896690     -2.776251      0.714750
  H      -1.223100     -1.043988      0.783509
  H      -9.931054     -0.502191      7.509917
  H     -10.677524     -0.388438      5.900543
  H     -11.637962     -0.933195      7.291420
  H     -10.251431     -3.005725      7.476302
  H     -10.982215     -2.906459      5.870304
  H      -8.107352     -2.084555      6.572418
  H      -8.871018     -1.882986      4.974813
  H      -9.333761     -5.002727      7.011865
  H      -7.751416     -4.290413      7.414979
  H      -6.563715     -6.035163      6.376980
  H      -8.045729     -6.930488      6.705980
  H      -7.522784     -7.268017      4.341671
  H      -8.897876     -6.182530      4.407785
  H      -7.528340     -5.989367      1.922780
  H      -9.818172     -5.637317      2.360470
  H      -9.511718     -4.150131      3.269363
  H      -9.398819     -4.499760      0.217897
  H     -10.353709     -3.306142      1.121026
  H      -8.303600     -2.162803      1.875955
  H      -7.974763     -2.472606      0.161942
  H      -6.241084     -3.371684      2.109686
  H      -6.545504     -4.347896      0.680608
  H      -6.399448     -3.743333      5.340431
  H      -7.287833     -2.982051      4.005842
  H      -3.864816    -10.558181      9.140283
  H      -2.292620    -10.502965      9.963321
  H      -2.365515    -10.531005      8.189163
  H      -3.367830     -8.230669      9.986942
  H      -1.871654     -8.201538      9.048457
  H      -3.183809     -8.489665      6.927208
  H      -4.690563     -8.501515      7.854355
  H      -4.418872     -6.304776      9.699541
  H      -5.688019     -6.301989      8.456051
  H      -3.754057     -4.105519      9.264040
  H      -5.447560     -3.980437      8.804142
  H      -4.863268     -4.467572      6.440147
  H      -4.093586     -2.981142      7.015225
  H      -1.754503     -2.829569      6.144400
  H      -1.555885     -3.591678      9.102365
  H      -2.483884     -2.232367      8.438407
  H      -0.482865     -1.077765      7.741620
  H       0.088305     -1.820835      9.238747
  H       1.546404     -3.245461      7.983979
  H       1.103019     -2.298949      6.562148
  H      -0.010004     -4.958707      7.494460
  H       0.180193     -4.368983      5.837242
  H      -2.073957     -5.644637      8.499778
  H      -1.796491     -6.618920      7.070134
  N      -4.580541     -2.810426      4.471295
  N      -4.989538     -1.641801      4.914657
  H      -4.264586     -0.922775      4.985845
  H      -5.635749     -1.681262      5.709550
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.536164341177
  N      -3.078201     -3.611575      2.149731
  C      -2.925408     -4.583115      1.056297
  C      -2.288468     -5.826305      1.632610
  N      -3.113301     -6.244913      2.791770
  C      -4.272475     -7.042560      2.349086
  C      -5.392074     -6.892827      3.348217
  N      -5.623519     -5.475190      3.662252
  Mo     -3.995240     -4.315313      3.780789
  N      -2.777795     -4.981388      5.218498
  C      -1.698332     -5.836617      4.695482
  C      -2.310245     -6.922288      3.834866
  H      -1.108739     -6.293108      5.498007
  H      -0.984426     -5.244259      4.097817
  H      -2.980639     -7.537903      4.449703
  H      -1.550605     -7.575030      3.371899
  H      -6.286642     -7.344912      2.897142
  H      -5.180789     -7.460473      4.273988
  H      -4.607531     -6.642162      1.381836
  H      -3.988321     -8.099476      2.204893
  H      -2.333067     -4.176896      0.230485
  H      -3.908148     -4.823502      0.611614
  H      -1.279949     -5.582730      1.992898
  H      -2.211979     -6.648462      0.900705
  C       0.293956     -1.085221     -3.205252
  C      -0.617902     -0.918447     -1.991304
  C      -1.448726     -2.186025     -1.735544
  N      -2.378399     -2.166850     -0.607398
  C      -3.504305     -1.257093     -0.767962
  C      -4.513741     -1.500958      0.344027
  C      -3.855948     -1.277725      1.702640
  C      -2.629443     -2.188850      1.917273
  C      -1.814047     -1.746172      3.173928
  C      -1.456177     -0.239473      3.278530
  C      -0.075694     -0.205399      3.948275
  C       0.629439     -1.421803      3.340405
  C      -0.464022     -2.499024      3.364320
  C      -1.709990     -2.033703      0.678832
  C     -10.646266     -0.986181      6.823620
  C     -10.245251     -2.431975      6.536770
  C      -8.871949     -2.518407      5.876502
  N      -8.495893     -3.864609      5.464906
  C      -8.338799     -4.778804      6.601965
  C      -7.640252     -6.073198      6.150133
  C      -7.828832     -6.263535      4.649281
  C      -7.088595     -5.156773      3.851605
  C      -7.692854     -5.020378      2.422113
  C      -9.214530     -4.720605      2.375796
  C      -9.406670     -3.864415      1.119486
  C      -8.169132     -2.961994      1.127703
  C      -7.033207     -3.904913      1.562280
  C      -7.272683     -3.856053      4.671997
  C      -2.854183    -10.131643      9.091677
  C      -2.899280     -8.605339      9.062800
  C      -3.667754     -8.088320      7.836720
  N      -3.782913     -6.642921      7.675992
  C      -4.649236     -5.991625      8.659774
  C      -4.497104     -4.467912      8.541945
  C      -4.095590     -4.072990      7.120264
  C      -2.721797     -4.646715      6.680993
  C      -1.599833     -3.598473      6.926390
  C      -1.595796     -2.861034      8.279392
  C      -0.294206     -2.045108      8.235552
  C       0.693069     -2.895158      7.391225
  C      -0.136993     -4.078136      6.845604
  C      -2.520735     -5.935290      7.526054
  H       0.888919     -0.180072     -3.390067
  H      -0.290620     -1.292421     -4.114735
  H       0.994686     -1.922631     -3.063934
  H      -1.291014     -0.060276     -2.147515
  H      -0.009686     -0.683105     -1.102801
  H      -2.037627     -2.414355     -2.640349
  H      -0.759457     -3.038171     -1.585833
  H      -3.192681     -0.184201     -0.746924
  H      -3.954123     -1.442404     -1.755573
  H      -5.373982     -0.825105      0.226985
  H      -4.891516     -2.531405      0.270216
  H      -3.524791     -0.227090      1.760143
  H      -4.580020     -1.427396      2.512659
  H      -2.451053     -1.994880      4.032767
  H      -1.386417      0.221326      2.281339
  H      -2.214936      0.330314      3.834450
  H       0.456813      0.741956      3.785277
  H      -0.177933     -0.345161      5.038312
  H       0.927101     -1.197434      2.302865
  H       1.535562     -1.720623      3.886267
  H      -0.465451     -2.990728      4.346123
  H      -0.308180     -3.292355      2.621270
  H      -0.896262     -2.774972      0.715016
  H      -1.223730     -1.042901      0.783490
  H      -9.932382     -0.501912      7.507523
  H     -10.680445     -0.390271      5.898748
  H     -11.639135     -0.934597      7.290975
  H     -10.251625     -3.006008      7.476312
  H     -10.982499     -2.908249      5.870271
  H      -8.108073     -2.084514      6.572009
  H      -8.871770     -1.883587      4.974363
  H      -9.333779     -5.003354      7.011614
  H      -7.751856     -4.290326      7.415239
  H      -6.562979     -6.034424      6.377313
  H      -8.044501     -6.930433      6.706613
  H      -7.521743     -7.268297      4.342262
  H      -8.897166     -6.183287      4.408256
  H      -7.527738     -5.989786      1.922854
  H      -9.817630     -5.638876      2.360546
  H      -9.511858     -4.151818      3.269942
  H      -9.399341     -4.500376      0.218336
  H     -10.354427     -3.307401      1.122081
  H      -8.304628     -2.163466      1.876790
  H      -7.976004     -2.472773      0.162653
  H      -6.241434     -3.371765      2.109685
  H      -6.546127     -4.347758      0.680533
  H      -6.399414     -3.743481      5.340474
  H      -7.287967     -2.982217      4.005922
  H      -3.868176    -10.557603      9.139178
  H      -2.295613    -10.503861      9.961598
  H      -2.369212    -10.531507      8.187462
  H      -3.369039     -8.230680      9.986003
  H      -1.873020     -8.202655      9.047246
  H      -3.185659     -8.488752      6.926155
  H      -4.692325     -8.499965      7.853454
  H      -4.418469     -6.303640      9.699748
  H      -5.688064     -6.300659      8.456716
  H      -3.753766     -4.104553      9.264257
  H      -5.447143     -3.979068      8.803974
  H      -4.862582     -4.465781      6.440087
  H      -4.092117     -2.980023      7.015715
  H      -1.753278     -2.829237      6.145226
  H      -1.554748     -3.592629      9.102881
  H      -2.482232     -2.232669      8.439558
  H      -0.480850     -1.078570      7.743088
  H       0.090145     -1.822422      9.239889
  H       1.547581     -3.247173      7.984553
  H       1.104732     -2.299909      6.563150
  H      -0.009455     -4.959575      7.494236
  H       0.180869     -4.369100      5.837263
  H      -2.073972     -5.644499      8.499797
  H      -1.796912     -6.618994      7.070151
  N      -4.580912     -2.809916      4.470974
  N      -4.989950     -1.641720      4.915443
  H      -4.265178     -0.922545      4.987023
  H      -5.635995     -1.681878      5.710374
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.536165031952
  N      -3.078001     -3.611326      2.149904
  C      -2.924796     -4.582887      1.056506
  C      -2.287897     -5.826008      1.633006
  N      -3.112996     -6.244665      2.791913
  C      -4.272076     -7.042391      2.349201
  C      -5.391845     -6.892595      3.348130
  N      -5.623324     -5.475011      3.662365
  Mo     -3.995062     -4.314973      3.780912
  N      -2.777559     -4.980882      5.218637
  C      -1.698151     -5.836264      4.695730
  C      -2.310093     -6.921969      3.835218
  H      -1.108604     -6.292707      5.498307
  H      -0.984201     -5.243982      4.098044
  H      -2.980601     -7.537465      4.450043
  H      -1.550448     -7.574829      3.372398
  H      -6.286376     -7.344614      2.896901
  H      -5.180743     -7.460357      4.273878
  H      -4.606957     -6.642127      1.381820
  H      -3.987895     -8.099316      2.205136
  H      -2.332333     -4.176595      0.230838
  H      -3.907410     -4.823374      0.611602
  H      -1.279506     -5.582358      1.993584
  H      -2.211110     -6.648149      0.901102
  C       0.293533     -1.086498     -3.205848
  C      -0.618028     -0.919167     -1.991753
  C      -1.449146     -2.186452     -1.735454
  N      -2.378588     -2.166647     -0.607146
  C      -3.504437     -1.256830     -0.767745
  C      -4.513825     -1.500712      0.344286
  C      -3.855991     -1.277494      1.702912
  C      -2.629372     -2.188516      1.917453
  C      -1.813981     -1.745908      3.174142
  C      -1.456299     -0.239152      3.278996
  C      -0.075284     -0.205036      3.947694
  C       0.629499     -1.421379      3.339246
  C      -0.463872     -2.498622      3.364267
  C      -1.710062     -2.033145      0.678976
  C     -10.647243     -0.986668      6.822788
  C     -10.245630     -2.432401      6.536500
  C      -8.872227     -2.518567      5.876413
  N      -8.495811     -3.864711      5.464998
  C      -8.338661     -4.778794      6.602114
  C      -7.639936     -6.073096      6.150331
  C      -7.828475     -6.263565      4.649500
  C      -7.088477     -5.156733      3.851673
  C      -7.692712     -5.020422      2.422194
  C      -9.214433     -4.720799      2.375944
  C      -9.406726     -3.864743      1.119583
  C      -8.169328     -2.962122      1.127709
  C      -7.033237     -3.904791      1.562402
  C      -7.272609     -3.856060      4.672105
  C      -2.855611    -10.132165      9.090486
  C      -2.900096     -8.605843      9.062136
  C      -3.668283     -8.088090      7.836175
  N      -3.783087     -6.642638      7.675881
  C      -4.649158     -5.991373      8.659866
  C      -4.496970     -4.467653      8.542058
  C      -4.095220     -4.072553      7.120511
  C      -2.721535     -4.646516      6.681170
  C      -1.599386     -3.598466      6.926745
  C      -1.595223     -2.861202      8.279823
  C      -0.293554     -2.045395      8.236032
  C       0.693580     -2.895400      7.391503
  C      -0.136592     -4.078284      6.845855
  C      -2.520749     -5.935224      7.526153
  H       0.888657     -0.181535     -3.391052
  H      -0.291287     -1.293820     -4.115148
  H       0.994101     -1.924027     -3.064442
  H      -1.290970     -0.060880     -2.148068
  H      -0.009570     -0.683731     -1.103441
  H      -2.038273     -2.414919     -2.640071
  H      -0.760093     -3.038747     -1.585574
  H      -3.192761     -0.183960     -0.746633
  H      -3.954284     -1.442105     -1.755343
  H      -5.374106     -0.824899      0.227278
  H      -4.891555     -2.531176      0.270446
  H      -3.524881     -0.226850      1.760430
  H      -4.580070     -1.427272      2.512898
  H      -2.450789     -1.994800      4.033054
  H      -1.387494      0.222047      2.281926
  H      -2.214717      0.330280      3.835745
  H       0.457010      0.742381      3.784350
  H      -0.176699     -0.344853      5.037799
  H       0.926202     -1.197020      2.301433
  H       1.536122     -1.720059      3.884356
  H      -0.464763     -2.989885      4.346306
  H      -0.308543     -3.292348      2.621529
  H      -0.896012     -2.774062      0.715236
  H      -1.224192     -1.042129      0.783464
  H      -9.933245     -0.501649      7.506042
  H     -10.682227     -0.391278      5.897611
  H     -11.639907     -0.935344      7.290607
  H     -10.251916     -3.006129      7.476229
  H     -10.982630     -2.909168      5.870076
  H      -8.108533     -2.084454      6.571980
  H      -8.872067     -1.883815      4.974227
  H      -9.333620     -5.003462      7.011748
  H      -7.751779     -4.290205      7.415370
  H      -6.562664     -6.034206      6.377501
  H      -8.044076     -6.930363      6.706847
  H      -7.521209     -7.268270      4.342476
  H      -8.896825     -6.183529      4.408449
  H      -7.527535     -5.989774      1.922861
  H      -9.817425     -5.639142      2.360826
  H      -9.511725     -4.151960      3.270064
  H      -9.399322     -4.500764      0.218478
  H     -10.354558     -3.307856      1.122151
  H      -8.304954     -2.163503      1.876670
  H      -7.976286     -2.473020      0.162581
  H      -6.241613     -3.371546      2.109897
  H      -6.546001     -4.347568      0.680708
  H      -6.399303     -3.743525      5.340543
  H      -7.288002     -2.982127      4.006159
  H      -3.869770    -10.557744      9.137835
  H      -2.297202    -10.504884      9.960294
  H      -2.370773    -10.531911      8.186146
  H      -3.369759     -8.231275      9.985428
  H      -1.873677     -8.203550      9.046775
  H      -3.186215     -8.488374      6.925529
  H      -4.692959     -8.499493      7.852664
  H      -4.418308     -6.303516      9.699789
  H      -5.688036     -6.300355      8.456971
  H      -3.753661     -4.104450      9.264490
  H      -5.446977     -3.978714      8.804015
  H      -4.862262     -4.464911      6.440143
  H      -4.091483     -2.979547      7.016258
  H      -1.752714     -2.829116      6.145660
  H      -1.554235     -3.592899      9.103224
  H      -2.481582     -2.232758      8.440109
  H      -0.480123     -1.078749      7.743751
  H       0.090886     -1.822913      9.240379
  H       1.548158     -3.247515      7.984685
  H       1.105241     -2.300092      6.563457
  H      -0.009108     -4.959734      7.494477
  H       0.181189     -4.369207      5.837479
  H      -2.074085     -5.644408      8.499943
  H      -1.796928     -6.619016      7.070357
  N      -4.581066     -2.809692      4.470850
  N      -4.990053     -1.641685      4.915981
  H      -4.265334     -0.922484      4.987779
  H      -5.635964     -1.682205      5.710959
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.536165445257
  N      -3.077902     -3.611413      2.150011
  C      -2.924845     -4.582996      1.056584
  C      -2.287894     -5.826116      1.633025
  N      -3.112922     -6.244833      2.791939
  C      -4.272031     -7.042504      2.349212
  C      -5.391896     -6.892639      3.348044
  N      -5.623439     -5.475059      3.662143
  Mo     -3.995056     -4.315125      3.780976
  N      -2.777692     -4.981095      5.218716
  C      -1.698192     -5.836420      4.695852
  C      -2.309949     -6.922128      3.835223
  H      -1.108680     -6.292853      5.498459
  H      -0.984249     -5.244039      4.098261
  H      -2.980337     -7.537934      4.449866
  H      -1.550143     -7.574767      3.372338
  H      -6.286376     -7.344726      2.896769
  H      -5.180842     -7.460325      4.273855
  H      -4.606803     -6.642281      1.381773
  H      -3.987943     -8.099463      2.205200
  H      -2.332525     -4.176725      0.230816
  H      -3.907528     -4.823509      0.611837
  H      -1.279504     -5.582475      1.993606
  H      -2.211109     -6.648214      0.901066
  C       0.293114     -1.086377     -3.206102
  C      -0.618249     -0.919060     -1.991856
  C      -1.449478     -2.186279     -1.735557
  N      -2.378806     -2.166448     -0.607177
  C      -3.504629     -1.256544     -0.767576
  C      -4.513918     -1.500706      0.344470
  C      -3.856003     -1.277538      1.703065
  C      -2.629377     -2.188591      1.917488
  C      -1.813958     -1.746010      3.174129
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  C      -0.075379     -0.205091      3.947824
  C       0.629555     -1.421376      3.339393
  C      -0.463793     -2.498654      3.364108
  C      -1.710191     -2.033142      0.678921
  C     -10.646566     -0.986382      6.823261
  C     -10.245331     -2.432116      6.536487
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  N      -8.495822     -3.864592      5.464741
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  C      -7.828701     -6.263418      4.649099
  C      -7.088585     -5.156631      3.851321
  C      -7.692750     -5.020305      2.421845
  C      -9.214438     -4.720543      2.375557
  C      -9.406622     -3.864619      1.119099
  C      -8.169193     -2.962036      1.127244
  C      -7.033155     -3.904727      1.562058
  C      -7.272653     -3.856018      4.671808
  C      -2.854707    -10.131939      9.091201
  C      -2.899675     -8.605642      9.062770
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  N      -3.783127     -6.642909      7.676054
  C      -4.649386     -5.991621      8.659875
  C      -4.497137     -4.467901      8.542112
  C      -4.095466     -4.072816      7.120557
  C      -2.721741     -4.646718      6.681240
  C      -1.599650     -3.598588      6.926768
  C      -1.595538     -2.861277      8.279815
  C      -0.293870     -2.045465      8.236073
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  C      -0.136841     -4.078368      6.845918
  C      -2.520885     -5.935278      7.526383
  H       0.888356     -0.181486     -3.391277
  H      -0.291869     -1.293485     -4.115344
  H       0.993565     -1.924038     -3.064905
  H      -1.291126     -0.060685     -2.147984
  H      -0.009634     -0.683780     -1.103611
  H      -2.038733     -2.414629     -2.640116
  H      -0.760498     -3.038658     -1.585792
  H      -3.192904     -0.183696     -0.746239
  H      -3.954544     -1.441637     -1.755172
  H      -5.374317     -0.825015      0.227620
  H      -4.891488     -2.531218      0.270503
  H      -3.524719     -0.226943      1.760482
  H      -4.580092     -1.427239      2.513051
  H      -2.450626     -1.995070      4.033103
  H      -1.387520      0.221966      2.281988
  H      -2.214823      0.330134      3.835770
  H       0.456849      0.742363      3.784469
  H      -0.176808     -0.344945      5.037922
  H       0.926499     -1.196944      2.301668
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  H      -0.308388     -3.292069      2.621045
  H      -0.896199     -2.774134      0.715039
  H      -1.224186     -1.042187      0.783472
  H      -9.932599     -0.501867      7.506909
  H     -10.681098     -0.390600      5.898318
  H     -11.639349     -0.934929      7.290811
  H     -10.251731     -3.006150      7.476029
  H     -10.982483     -2.908475      5.869938
  H      -8.108177     -2.084544      6.571907
  H      -8.871777     -1.883578      4.974218
  H      -9.333551     -5.003209      7.011639
  H      -7.751540     -4.290186      7.414981
  H      -6.562924     -6.034580      6.377144
  H      -8.044586     -6.930390      6.706317
  H      -7.521487     -7.268105      4.341962
  H      -8.897032     -6.183267      4.407998
  H      -7.527680     -5.989669      1.922496
  H      -9.817557     -5.638803      2.360591
  H      -9.511656     -4.151533      3.269596
  H      -9.399133     -4.500745      0.218068
  H     -10.354429     -3.307689      1.121499
  H      -8.304815     -2.163377      1.876157
  H      -7.976082     -2.472995      0.162100
  H      -6.241630     -3.371457      2.109676
  H      -6.545802     -4.347540      0.680453
  H      -6.399316     -3.743580      5.340214
  H      -7.287947     -2.982029      4.005923
  H      -3.868740    -10.557838      9.138346
  H      -2.296369    -10.504449      9.961145
  H      -2.369549    -10.531575      8.186986
  H      -3.369543     -8.231150      9.985989
  H      -1.873390     -8.202998      9.047471
  H      -3.185745     -8.488625      6.926133
  H      -4.692501     -8.499982      7.853243
  H      -4.418844     -6.303841      9.699842
  H      -5.688234     -6.300576      8.456765
  H      -3.753729     -4.104769      9.264486
  H      -5.447083     -3.978883      8.804139
  H      -4.862463     -4.465235      6.440168
  H      -4.091841     -2.979813      7.016292
  H      -1.752973     -2.829288      6.145634
  H      -1.554582     -3.592944      9.103247
  H      -2.481903     -2.232833      8.440060
  H      -0.480403     -1.078807      7.743801
  H       0.090516     -1.822990      9.240442
  H       1.547878     -3.247562      7.984759
  H       1.104941     -2.300144      6.563549
  H      -0.009345     -4.959808      7.494542
  H       0.180960     -4.369276      5.837544
  H      -2.074452     -5.644176      8.500192
  H      -1.796831     -6.618999      7.070853
  N      -4.580983     -2.809890      4.470831
  N      -4.989820     -1.641788      4.915989
  H      -4.265015     -0.922683      4.987716
  H      -5.635661     -1.682206      5.711055
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.535423627170
  N      -3.151808     -3.605204      2.138370
  C      -3.009931     -4.572751      1.039012
  C      -2.356037     -5.813984      1.600502
  N      -3.156971     -6.242461      2.771527
  C      -4.319537     -7.045577      2.348471
  C      -5.423766     -6.903250      3.366588
  N      -5.657251     -5.487822      3.689807
  Mo     -4.033046     -4.320156      3.784222
  N      -2.784318     -4.981784      5.195219
  C      -1.710076     -5.829051      4.649902
  C      -2.330227     -6.916937      3.798392
  H      -1.102283     -6.283288      5.440062
  H      -1.011843     -5.230192      4.040414
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  H      -6.323527     -7.358489      2.929118
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  H      -4.672398     -6.646320      1.387022
  H      -4.033190     -8.101014      2.198025
  H      -2.434861     -4.159846      0.204681
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  H      -1.343107     -5.565794      1.944844
  H      -2.286619     -6.632505      0.863803
  C       0.416276     -1.112730     -3.113900
  C      -0.526429     -0.933078     -1.925670
  C      -1.386446     -2.186125     -1.698225
  N      -2.350585     -2.152518     -0.600056
  C      -3.452059     -1.218501     -0.790736
  C      -4.502908     -1.453568      0.284441
  C      -3.888663     -1.257870      1.668270
  C      -2.682058     -2.187311      1.916740
  C      -1.903421     -1.756256      3.198739
  C      -1.537996     -0.252513      3.317457
  C      -0.175568     -0.229261      4.023859
  C       0.536766     -1.452398      3.437204
  C      -0.566150     -2.520011      3.429049
  C      -1.722552     -2.040763      0.708937
  C     -10.685769     -0.985319      6.818452
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  N      -8.537301     -3.869234      5.469025
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  C      -7.123279     -5.166807      3.864997
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  C      -8.120191     -2.987109      1.093279
  C      -7.012773     -3.947232      1.562107
  C      -7.311405     -3.863348      4.680415
  C      -2.786149    -10.107860      9.110150
  C      -2.828080     -8.581857      9.071120
  C      -3.626363     -8.072647      7.860821
  N      -3.742159     -6.628866      7.689471
  C      -4.579695     -5.965889      8.690346
  C      -4.424166     -4.443643      8.556212
  C      -4.056129     -4.061786      7.122329
  C      -2.695049     -4.643993      6.655150
  C      -1.562156     -3.600605      6.872050
  C      -1.521809     -2.861340      8.223361
  C      -0.215442     -2.054987      8.149984
  C       0.745092     -2.909919      7.280185
  C      -0.104459     -4.089249      6.757718
  C      -2.480632     -5.927936      7.503562
  H       1.032461     -0.217999     -3.278777
  H      -0.146011     -1.306505     -4.040222
  H       1.097410     -1.963190     -2.955823
  H      -1.179675     -0.062636     -2.097999
  H       0.060413     -0.711373     -1.019497
  H      -1.950657     -2.403301     -2.621211
  H      -0.717406     -3.049828     -1.527761
  H      -3.120106     -0.155274     -0.746781
  H      -3.871094     -1.385424     -1.795094
  H      -5.345137     -0.759049      0.145945
  H      -4.900333     -2.474594      0.184721
  H      -3.542496     -0.214023      1.748660
  H      -4.642726     -1.406242      2.449956
  H      -2.567611     -2.001563      4.038156
  H      -1.439252      0.210589      2.323758
  H      -2.307251      0.321080      3.854730
  H       0.368496      0.713564      3.873021
  H      -0.307948     -0.365991      5.110909
  H       0.867628     -1.231390      2.409089
  H       1.423533     -1.758592      4.010109
  H      -0.598912     -3.014822      4.408779
  H      -0.395995     -3.313213      2.688903
  H      -0.923943     -2.796915      0.766675
  H      -1.221511     -1.060040      0.836453
  H      -9.967939     -0.499787      7.497348
  H     -10.723911     -0.391915      5.892119
  H     -11.676428     -0.931480      7.290209
  H     -10.297247     -3.005599      7.473366
  H     -11.024150     -2.906918      5.865596
  H      -8.149804     -2.087607      6.572944
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  H      -9.379919     -4.999475      7.019519
  H      -7.795385     -4.290862      7.420813
  H      -6.614292     -6.046626      6.394281
  H      -8.102851     -6.933647      6.716281
  H      -7.566919     -7.275198      4.355224
  H      -8.938729     -6.185000      4.413286
  H      -7.566743     -6.013468      1.943006
  H      -9.851025     -5.596478      2.360554
  H      -9.512531     -4.099613      3.241804
  H      -9.376039     -4.513855      0.199108
  H     -10.313050     -3.279952      1.066290
  H      -8.245523     -2.170038      1.823788
  H      -7.902012     -2.523220      0.121033
  H      -6.219432     -3.422450      2.115331
  H      -6.520277     -4.415068      0.696530
  H      -6.440206     -3.748303      5.351090
  H      -7.324697     -2.991082      4.012102
  H      -3.799758    -10.530743      9.185239
  H      -2.207691    -10.475175      9.969104
  H      -2.324089    -10.515658      8.197537
  H      -3.273220     -8.198562     10.002937
  H      -1.801627     -8.181705      9.026436
  H      -3.168961     -8.482807      6.941863
  H      -4.650992     -8.481967      7.908041
  H      -4.325071     -6.271765      9.726594
  H      -5.624845     -6.271911      8.516730
  H      -3.660780     -4.078731      9.256658
  H      -5.364702     -3.947420      8.837768
  H      -4.840032     -4.456597      6.462865
  H      -4.052154     -2.969607      7.009629
  H      -1.729213     -2.832167      6.092954
  H      -1.467965     -3.592144      9.046870
  H      -2.399613     -2.226136      8.402880
  H      -0.406134     -1.085550      7.664812
  H       0.194328     -1.837770      9.145429
  H       1.613847     -3.265483      7.850308
  H       1.137495     -2.316869      6.441353
  H       0.033263     -4.969422      7.405822
  H       0.187424     -4.384481      5.742788
  H      -2.010076     -5.630012      8.463912
  H      -1.769860     -6.618253      7.037012
  N      -4.614042     -2.820139      4.485381
  N      -5.017160     -1.653109      4.943164
  H      -4.291974     -0.933900      5.008742
  H      -5.652591     -1.697806      5.746033
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.536055066091
  N      -3.115272     -3.614941      2.152572
  C      -2.977660     -4.587968      1.058433
  C      -2.331684     -5.829517      1.628367
  N      -3.138723     -6.247843      2.799114
  C      -4.301869     -7.049370      2.373221
  C      -5.411600     -6.895630      3.383942
  N      -5.640624     -5.475894      3.694233
  Mo     -4.013322     -4.317150      3.795423
  N      -2.781139     -4.980581      5.220909
  C      -1.704536     -5.831340      4.687821
  C      -2.320457     -6.920162      3.833566
  H      -1.105383     -6.285433      5.484844
  H      -0.998780     -5.236742      4.082898
  H      -2.980360     -7.540540      4.454936
  H      -1.562362     -7.568294      3.362357
  H      -6.310394     -7.350083      2.944192
  H      -5.190346     -7.459100      4.309907
  H      -4.647733     -6.654637      1.407632
  H      -4.018105     -8.106722      2.231806
  H      -2.397247     -4.182497      0.223690
  H      -3.966433     -4.829287      0.628035
  H      -1.318380     -5.584202      1.974026
  H      -2.264366     -6.652385      0.896612
  C       0.303407     -1.109037     -3.196911
  C      -0.607122     -0.933153     -1.983345
  C      -1.455754     -2.189209     -1.734021
  N      -2.390436     -2.160974     -0.610039
  C      -3.494827     -1.224430     -0.768494
  C      -4.515616     -1.455309      0.336523
  C      -3.862161     -1.266562      1.703310
  C      -2.650417     -2.197496      1.917226
  C      -1.830495     -1.761892      3.170910
  C      -1.491908     -0.251402      3.284044
  C      -0.103121     -0.202060      3.935015
  C       0.610359     -1.405854      3.312012
  C      -0.468360     -2.497958      3.339012
  C      -1.726056     -2.055587      0.681978
  C     -10.660336     -0.944561      6.795557
  C     -10.266973     -2.393720      6.515908
  C      -8.892041     -2.490037      5.859878
  N      -8.520218     -3.840121      5.457056
  C      -8.372196     -4.748763      6.599879
  C      -7.682615     -6.050918      6.157295
  C      -7.863488     -6.244978      4.656338
  C      -7.105518     -5.148538      3.861630
  C      -7.686520     -5.018046      2.422007
  C      -9.199359     -4.683171      2.346927
  C      -9.351105     -3.854007      1.067133
  C      -8.094818     -2.977394      1.076414
  C      -6.987074     -3.931334      1.556895
  C      -7.292381     -3.839927      4.670935
  C      -2.747601    -10.149241      9.088831
  C      -2.815197     -8.623741      9.059466
  C      -3.612372     -8.118946      7.846918
  N      -3.749152     -6.675172      7.688146
  C      -4.605998     -6.036172      8.688629
  C      -4.479732     -4.510164      8.566898
  C      -4.101901     -4.111544      7.139607
  C      -2.722565     -4.661387      6.687624
  C      -1.613268     -3.601618      6.942053
  C      -1.611229     -2.884879      8.306366
  C      -0.317389     -2.055871      8.272641
  C       0.673606     -2.878172      7.405522
  C      -0.145295     -4.063095      6.848038
  C      -2.497038     -5.953810      7.520049
  H       0.911630     -0.212042     -3.378240
  H      -0.283250     -1.304765     -4.107575
  H       0.991742     -1.957016     -3.057739
  H      -1.267536     -0.064676     -2.137177
  H       0.003431     -0.710174     -1.093308
  H      -2.043492     -2.407580     -2.641975
  H      -0.779238     -3.049970     -1.582450
  H      -3.159373     -0.164052     -0.734619
  H      -3.942449     -1.389979     -1.760935
  H      -5.356663     -0.754673      0.223146
  H      -4.923760     -2.473101      0.246098
  H      -3.514198     -0.223289      1.779389
  H      -4.592704     -1.418451      2.506242
  H      -2.456053     -2.025961      4.034202
  H      -1.442125      0.218408      2.289828
  H      -2.251037      0.303260      3.854550
  H       0.414360      0.753046      3.768848
  H      -0.188919     -0.347157      5.025504
  H       0.894887     -1.171010      2.273079
  H       1.525874     -1.696665      3.846375
  H      -0.451456     -2.998968      4.315433
  H      -0.310051     -3.281696      2.586362
  H      -0.931901     -2.817675      0.715254
  H      -1.214972     -1.078873      0.797354
  H      -9.939997     -0.458782      7.471479
  H     -10.698029     -0.354708      5.866961
  H     -11.649879     -0.885787      7.269083
  H     -10.279018     -2.963793      7.457814
  H     -11.004929     -2.868716      5.849295
  H      -8.128321     -2.055322      6.555029
  H      -8.886724     -1.860534      4.954047
  H      -9.369613     -4.963413      7.008872
  H      -7.783230     -4.259796      7.411417
  H      -6.606371     -6.020237      6.390020
  H      -8.097295     -6.902766      6.714413
  H      -7.564384     -7.253908      4.355089
  H      -8.929189     -6.154148      4.407546
  H      -7.537015     -5.998125      1.938818
  H      -9.824923     -5.586417      2.345284
  H      -9.495181     -4.085085      3.222283
  H      -9.341008     -4.511943      0.181907
  H     -10.286787     -3.277633      1.038840
  H      -8.227530     -2.157240      1.802249
  H      -7.871938     -2.517332      0.103424
  H      -6.199620     -3.400705      2.113347
  H      -6.486420     -4.399649      0.696235
  H      -6.422828     -3.723066      5.343543
  H      -7.302623     -2.971671      3.997442
  H      -3.754432    -10.589679      9.154031
  H      -2.168885    -10.512477      9.949369
  H      -2.272465    -10.543039      8.176766
  H      -3.273886     -8.255011      9.990533
  H      -1.795245     -8.206370      9.025773
  H      -3.140979     -8.513380      6.928146
  H      -4.630828     -8.544332      7.882280
  H      -4.349603     -6.343179      9.724049
  H      -5.643793     -6.361531      8.507371
  H      -3.733450     -4.133755      9.279351
  H      -5.434199     -4.036149      8.839815
  H      -4.868621     -4.519939      6.468276
  H      -4.119348     -3.019004      7.032793
  H      -1.780420     -2.823115      6.173433
  H      -1.560784     -3.628696      9.118343
  H      -2.502984     -2.267504      8.479186
  H      -0.515497     -1.080801      7.801937
  H       0.070186     -1.850758      9.279483
  H       1.538408     -3.228012      7.985029
  H       1.069635     -2.263941      6.583862
  H      -0.004698     -4.951437      7.484443
  H       0.171201     -4.337193      5.834576
  H      -2.036553     -5.664760      8.487884
  H      -1.774441     -6.627736      7.047820
  N      -4.590324     -2.807727      4.484173
  N      -4.992202     -1.633897      4.924431
  H      -4.263563     -0.917877      4.990509
  H      -5.637483     -1.667195      5.719710
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.534896763510
  N      -3.017948     -3.618968      2.158065
  C      -2.845641     -4.583071      1.061382
  C      -2.216666     -5.828437      1.643167
  N      -3.062989     -6.254473      2.783666
  C      -4.211390     -7.054412      2.316740
  C      -5.352455     -6.905666      3.292132
  N      -5.589618     -5.488285      3.609220
  Mo     -3.967771     -4.329341      3.765123
  N      -2.781741     -4.999728      5.225244
  C      -1.689741     -5.849326      4.720738
  C      -2.280831     -6.933149      3.842450
  H      -1.114620     -6.308141      5.532253
  H      -0.965393     -5.252573      4.140321
  H      -2.963592     -7.551036      4.441239
  H      -1.510278     -7.583174      3.394180
  H      -6.237490     -7.354946      2.820967
  H      -5.162108     -7.477250      4.219939
  H      -4.526065     -6.654706      1.342481
  H      -3.922146     -8.110742      2.178861
  H      -2.238901     -4.170004      0.249008
  H      -3.819923     -4.821163      0.598116
  H      -1.215426     -5.584628      2.023200
  H      -2.124532     -6.646471      0.908522
  C       0.155628     -1.038149     -3.281684
  C      -0.724149     -0.882601     -2.042838
  C      -1.520628     -2.165129     -1.756772
  N      -2.417719     -2.159117     -0.601994
  C      -3.561824     -1.266367     -0.731558
  C      -4.536755     -1.520965      0.409321
  C      -3.842982     -1.298843      1.750634
  C      -2.594416     -2.188870      1.927082
  C      -1.751336     -1.742518      3.165778
  C      -1.352710     -0.242944      3.232656
  C       0.041394     -0.230015      3.875296
  C       0.701603     -1.478201      3.282228
  C      -0.418362     -2.524661      3.359562
  C      -1.714637     -2.012945      0.664795
  C     -10.615261     -1.142320      6.952535
  C     -10.211163     -2.574128      6.605854
  C      -8.836613     -2.630482      5.943877
  N      -8.460867     -3.955865      5.469417
  C      -8.309172     -4.925140      6.560501
  C      -7.615911     -6.197837      6.045026
  C      -7.805446     -6.312686      4.536790
  C      -7.055088     -5.173400      3.797196
  C      -7.646434     -4.960640      2.371412
  C      -9.169565     -4.668946      2.326381
  C      -9.355260     -3.756502      1.109121
  C      -8.128429     -2.841758      1.177441
  C      -6.988251     -3.790320      1.585980
  C      -7.235931     -3.912166      4.680304
  C      -3.033150    -10.046641      9.247897
  C      -3.047227     -8.521343      9.171331
  C      -3.778197     -8.025844      7.913930
  N      -3.860559     -6.583274      7.710318
  C      -4.730870     -5.888316      8.659712
  C      -4.555867     -4.370750      8.495480
  C      -4.112026     -4.024131      7.073474
  C      -2.740606     -4.636359      6.680444
  C      -1.601897     -3.603067      6.917095
  C      -1.596191     -2.833853      8.252218
  C      -0.279066     -2.043131      8.201560
  C       0.697669     -2.925819      7.378702
  C      -0.147433     -4.110558      6.861461
  C      -2.581456     -5.906260      7.563150
  H       0.725491     -0.121880     -3.489325
  H      -0.450491     -1.263900     -4.172471
  H       0.877844     -1.859577     -3.155628
  H      -1.418973     -0.039369     -2.184521
  H      -0.095815     -0.629468     -1.173419
  H      -2.130173     -2.410632     -2.643257
  H      -0.810567     -3.001877     -1.621993
  H      -3.265298     -0.191323     -0.720094
  H      -4.036084     -1.459371     -1.706317
  H      -5.403030     -0.848298      0.319612
  H      -4.915739     -2.552124      0.341519
  H      -3.530517     -0.243404      1.809280
  H      -4.539652     -1.470567      2.580181
  H      -2.383370     -1.951055      4.038280
  H      -1.290603      0.195693      2.224988
  H      -2.085607      0.358008      3.790519
  H       0.595179      0.698969      3.680700
  H      -0.043290     -0.342180      4.970067
  H       0.979857     -1.286856      2.232810
  H       1.612402     -1.786697      3.814723
  H      -0.416924     -2.980324      4.358676
  H      -0.296878     -3.348090      2.643697
  H      -0.885790     -2.737437      0.676422
  H      -1.247572     -1.011992      0.757897
  H      -9.894106     -0.680026      7.643864
  H     -10.665788     -0.512390      6.051301
  H     -11.601674     -1.113817      7.435287
  H     -10.217580     -3.187167      7.520402
  H     -10.946904     -3.023421      5.919283
  H      -8.073499     -2.230765      6.660410
  H      -8.834234     -1.953258      5.073107
  H      -9.305550     -5.165026      6.957890
  H      -7.720076     -4.480267      7.396979
  H      -6.538295     -6.172970      6.272669
  H      -8.022440     -7.079828      6.559577
  H      -7.506509     -7.303488      4.180173
  H      -8.872928     -6.211390      4.299145
  H      -7.467980     -5.897745      1.818009
  H      -9.765975     -5.589544      2.263149
  H      -9.478129     -4.144195      3.243303
  H      -9.328687     -4.349085      0.179271
  H     -10.309564     -3.210954      1.125057
  H      -8.284680     -2.079828      1.959709
  H      -7.923974     -2.307151      0.239103
  H      -6.216110     -3.275670      2.177146
  H      -6.476900     -4.177721      0.692146
  H      -6.363036     -3.836107      5.354984
  H      -7.248341     -3.006493      4.058174
  H      -4.056138    -10.451375      9.287234
  H      -2.499929    -10.401985     10.140497
  H      -2.537591    -10.483580      8.366831
  H      -3.528981     -8.109471     10.072218
  H      -2.012921     -8.139523      9.166650
  H      -3.284195     -8.461792      7.026339
  H      -4.810961     -8.416576      7.918870
  H      -4.518491     -6.169068      9.712449
  H      -5.770933     -6.189726      8.451976
  H      -3.827218     -3.994381      9.225550
  H      -5.505691     -3.861913      8.717003
  H      -4.871249     -4.418774      6.385126
  H      -4.082872     -2.934286      6.940264
  H      -1.733119     -2.849164      6.117076
  H      -1.576643     -3.545961      9.093272
  H      -2.471928     -2.185196      8.388806
  H      -0.444675     -1.082090      7.691127
  H       0.103583     -1.809720      9.204100
  H       1.547686     -3.274093      7.980766
  H       1.118095     -2.356337      6.536372
  H      -0.040208     -4.974246      7.537163
  H       0.172806     -4.436467      5.864555
  H      -2.144415     -5.597621      8.535852
  H      -1.865114     -6.617307      7.138570
  N      -4.571969     -2.825219      4.444012
  N      -4.988072     -1.658171      4.886851
  H      -4.263254     -0.942031      4.984790
  H      -5.657032     -1.702214      5.660922
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.535995558955
  N      -3.071486     -3.608342      2.156294
  C      -2.919978     -4.575793      1.058355
  C      -2.286111     -5.823207      1.629410
  N      -3.112918     -6.247276      2.784115
  C      -4.273181     -7.040988      2.336780
  C      -5.397494     -6.887930      3.331687
  N      -5.626378     -5.469239      3.646908
  Mo     -3.995680     -4.319041      3.780771
  N      -2.787944     -4.996857      5.219363
  C      -1.706647     -5.849199      4.697367
  C      -2.313361     -6.929786      3.826790
  H      -1.121585     -6.311220      5.500261
  H      -0.989157     -5.253772      4.107199
  H      -2.984792     -7.552701      4.433077
  H      -1.549966     -7.577361      3.362774
  H      -6.290782     -7.336376      2.875357
  H      -5.192809     -7.457269      4.257869
  H      -4.602276     -6.639615      1.368018
  H      -3.992432     -8.098903      2.193575
  H      -2.326842     -4.166707      0.234508
  H      -3.902694     -4.811962      0.611959
  H      -1.277762     -5.583497      1.992857
  H      -2.209399     -6.641009      0.892611
  C       0.290858     -1.094614     -3.207796
  C      -0.622994     -0.921960     -1.996162
  C      -1.445622     -2.192194     -1.729930
  N      -2.378298     -2.169101     -0.604359
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  H      -1.234340     -1.032180      0.785680
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  N      -4.576314     -2.813475      4.472872
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141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.534887393060
  N      -3.147327     -3.610251      2.113327
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  H      -1.337869     -5.571315      1.954662
  H      -2.278303     -6.656409      0.889674
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  H      -9.526632     -4.110263      3.271534
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  H      -3.316742     -8.187269      9.968468
  H      -1.835131     -8.157517      9.007551
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  H      -4.671571     -8.466850      7.857543
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  H      -5.661617     -6.268496      8.470014
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  H      -5.420106     -3.946608      8.809174
  H      -4.858510     -4.433901      6.439747
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  H      -1.745564     -2.790907      6.131750
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  H      -2.460395     -2.208076      8.432846
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141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.535998826140
  N      -3.113094     -3.600367      2.165431
  C      -2.970734     -4.565410      1.064738
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  H      -2.244610     -6.624433      0.889823
  C       0.252081     -1.051323     -3.194471
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  H      -1.385881      0.212880      2.317033
  H      -2.179940      0.306375      3.888349
  H       0.493164      0.703968      3.781355
  H      -0.121860     -0.387310      5.039569
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  H      -8.920095     -1.892400      4.911865
  H      -9.377519     -4.979162      6.994264
  H      -7.798685     -4.257798      7.395409
  H      -6.603555     -6.019389      6.397437
  H      -8.089457     -6.909959      6.720887
  H      -7.540747     -7.276540      4.366628
  H      -8.914220     -6.188613      4.403963
  H      -7.509686     -6.039650      1.938438
  H      -9.806421     -5.677417      2.350782
  H      -9.508387     -4.159401      3.210122
  H      -9.347117     -4.615884      0.174559
  H     -10.323279     -3.396377      1.018612
  H      -8.292949     -2.217700      1.770497
  H      -7.927410     -2.586176      0.075732
  H      -6.235488     -3.408328      2.096842
  H      -6.494016     -4.425546      0.687581
  H      -6.436968     -3.724105      5.327554
  H      -7.320403     -2.994913      3.971564
  H      -3.894350    -10.524421      9.198417
  H      -2.308367    -10.486174      9.995706
  H      -2.410208    -10.527170      8.223196
  H      -3.349174     -8.198353     10.018284
  H      -1.867899     -8.198961      9.056414
  H      -3.217253     -8.481162      6.958095
  H      -4.709534     -8.463595      7.908493
  H      -4.369608     -6.258419      9.736468
  H      -5.661468     -6.248506      8.516308
  H      -3.690248     -4.071198      9.278369
  H      -5.386565     -3.927985      8.834813
  H      -4.833545     -4.436929      6.468716
  H      -4.036998     -2.958325      7.026776
  H      -1.702494     -2.842292      6.144360
  H      -1.482315     -3.622974      9.095806
  H      -2.386105     -2.239468      8.449362
  H      -0.367549     -1.121799      7.747633
  H       0.206576     -1.899215      9.225588
  H       1.620620     -3.329099      7.928395
  H       1.166293     -2.365551      6.522839
  H       0.020165     -5.009619      7.461939
  H       0.199083     -4.418062      5.803749
  H      -2.037572     -5.648487      8.497798
  H      -1.798875     -6.632979      7.067986
  N      -4.596891     -2.814142      4.499329
  N      -5.003781     -1.645848      4.948740
  H      -4.278057     -0.927799      5.022581
  H      -5.650488     -1.688629      5.742209
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.534482083634
  N      -3.039342     -3.643281      2.144916
  C      -2.890168     -4.622952      1.057157
  C      -2.274999     -5.872858      1.643697
  N      -3.120139     -6.278171      2.791825
  C      -4.289815     -7.054102      2.336880
  C      -5.421974     -6.876924      3.319786
  N      -5.631092     -5.453081      3.627703
  Mo     -3.983810     -4.329900      3.767238
  N      -2.797996     -5.011657      5.220422
  C      -1.728406     -5.892291      4.720257
  C      -2.343946     -6.967062      3.848301
  H      -1.166143     -6.360951      5.535590
  H      -0.988878     -5.317782      4.137170
  H      -3.032105     -7.577018      4.448901
  H      -1.585675     -7.629569      3.396670
  H      -6.317334     -7.313221      2.856617
  H      -5.236060     -7.444916      4.250765
  H      -4.601831     -6.652303      1.362623
  H      -4.026524     -8.117603      2.201488
  H      -2.287450     -4.227469      0.233362
  H      -3.872416     -4.852240      0.606496
  H      -1.268034     -5.642116      2.016503
  H      -2.199659     -6.696886      0.913430
  C       0.326471     -1.159428     -3.233488
  C      -0.613842     -0.986982     -2.042184
  C      -1.390047     -2.280741     -1.749986
  N      -2.341148     -2.261774     -0.639924
  C      -3.500037     -1.403514     -0.852237
  C      -4.521498     -1.652195      0.247827
  C      -3.899173     -1.365830      1.611445
  C      -2.637523     -2.214428      1.879134
  C      -1.874154     -1.699647      3.142816
  C      -1.522333     -0.188105      3.175318
  C      -0.174638     -0.108079      3.906238
  C       0.559644     -1.357209      3.409497
  C      -0.534084     -2.433524      3.447200
  C      -1.703350     -2.058666      0.653670
  C     -10.502736     -0.926496      6.971312
  C     -10.124415     -2.369676      6.642340
  C      -8.763849     -2.462858      5.955471
  N      -8.422284     -3.806454      5.505069
  C      -8.257691     -4.747254      6.618556
  C      -7.615867     -6.052344      6.117275
  C      -7.847885     -6.196493      4.617503
  C      -7.084792     -5.097320      3.831906
  C      -7.696234     -4.908048      2.411607
  C      -9.200618     -4.531914      2.384465
  C      -9.361287     -3.665924      1.130383
  C      -8.085453     -2.817807      1.136384
  C      -6.990256     -3.810176      1.564524
  C      -7.217545     -3.808992      4.683255
  C      -2.630394    -10.195048      9.069088
  C      -2.764893     -8.674084      9.046382
  C      -3.548305     -8.198142      7.812990
  N      -3.746540     -6.761661      7.652749
  C      -4.659059     -6.164577      8.629789
  C      -4.594811     -4.633225      8.520669
  C      -4.194964     -4.206214      7.107912
  C      -2.784077     -4.699297      6.688092
  C      -1.728343     -3.589182      6.963150
  C      -1.789457     -2.867477      8.322950
  C      -0.539479     -1.973060      8.309880
  C       0.506887     -2.743711      7.460595
  C      -0.237178     -3.975685      6.900935
  C      -2.523354     -5.984029      7.521786
  H       0.883186     -0.236052     -3.445201
  H      -0.231827     -1.428979     -4.143114
  H       1.061400     -1.957760     -3.047211
  H      -1.322474     -0.167745     -2.243910
  H      -0.033349     -0.688819     -1.153975
  H      -1.950855     -2.571806     -2.654600
  H      -0.666015     -3.093110     -1.553573
  H      -3.230678     -0.321206     -0.859031
  H      -3.921590     -1.638920     -1.841558
  H      -5.401505     -1.009086      0.095837
  H      -4.868110     -2.695891      0.194995
  H      -3.613599     -0.301839      1.644264
  H      -4.632218     -1.526676      2.411144
  H      -2.548431     -1.895382      3.986935
  H      -1.405746      0.212200      2.156331
  H      -2.306677      0.412124      3.659051
  H       0.364333      0.828775      3.707544
  H      -0.326777     -0.179492      4.997210
  H       0.908802     -1.196939      2.376308
  H       1.437743     -1.618956      4.016775
  H      -0.581845     -2.864336      4.456189
  H      -0.339177     -3.270603      2.764293
  H      -0.861478     -2.763850      0.727125
  H      -1.261085     -1.044838      0.735806
  H      -9.773465     -0.466758      7.655680
  H     -10.544070     -0.307807      6.061854
  H     -11.488154     -0.874467      7.454104
  H     -10.123577     -2.966354      7.567628
  H     -10.880331     -2.820040      5.978735
  H      -7.979498     -2.060730      6.647049
  H      -8.768232     -1.806601      5.068832
  H      -9.245176     -4.949837      7.056425
  H      -7.628587     -4.293875      7.420805
  H      -6.531957     -6.055354      6.314464
  H      -8.034536     -6.910500      6.661483
  H      -7.585159     -7.203014      4.277574
  H      -8.917568     -6.069876      4.403847
  H      -7.585083     -5.875191      1.893004
  H      -9.851275     -5.417135      2.378114
  H      -9.457070     -3.947985      3.281639
  H      -9.383471     -4.300905      0.228807
  H     -10.283967     -3.068305      1.136087
  H      -8.182622     -2.016664      1.888143
  H      -7.870582     -2.335226      0.172525
  H      -6.182089     -3.312801      2.121847
  H      -6.516468     -4.261641      0.680479
  H      -6.324594     -3.730130      5.332096
  H      -7.227808     -2.921047      4.035741
  H      -3.618133    -10.680053      9.099777
  H      -2.063413    -10.538418      9.945413
  H      -2.109797    -10.560920      8.170346
  H      -3.266658     -8.331986      9.965384
  H      -1.764097     -8.211336      9.045146
  H      -3.033509     -8.567542      6.907192
  H      -4.546808     -8.669818      7.817601
  H      -4.423380     -6.468932      9.670930
  H      -5.676285     -6.532391      8.415916
  H      -3.884878     -4.232353      9.256373
  H      -5.575264     -4.201180      8.770026
  H      -4.927528     -4.636105      6.411496
  H      -4.251961     -3.113805      7.011357
  H      -1.915243     -2.821501      6.187851
  H      -1.717200     -3.603846      9.139900
  H      -2.714954     -2.296072      8.475174
  H      -0.778377     -1.008864      7.835801
  H      -0.180511     -1.748987      9.323235
  H       1.383626     -3.040350      8.051893
  H       0.876683     -2.112345      6.639284
  H      -0.062629     -4.849048      7.549211
  H       0.112492     -4.241390      5.896491
  H      -2.103222     -5.677264      8.502519
  H      -1.758012     -6.622780      7.067633
  N      -4.545820     -2.809392      4.438871
  N      -4.928067     -1.624102      4.867006
  H      -4.182364     -0.928647      4.952210
  H      -5.591410     -1.640425      5.647082
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.536196192936
  N      -3.086908     -3.612251      2.143749
  C      -2.939819     -4.580835      1.046446
  C      -2.301428     -5.826562      1.616165
  N      -3.122108     -6.250227      2.775311
  C      -4.282887     -7.046940      2.334304
  C      -5.402129     -6.894457      3.334611
  N      -5.631816     -5.475337      3.648084
  Mo     -4.003933     -4.321767      3.773095
  N      -2.787362     -4.994338      5.207219
  C      -1.707954     -5.846632      4.681381
  C      -2.317247     -6.929652      3.815525
  H      -1.118498     -6.306990      5.481681
  H      -0.993825     -5.251893      4.086418
  H      -2.985465     -7.551510      4.426452
  H      -1.555387     -7.577553      3.349662
  H      -6.297170     -7.345423      2.884157
  H      -5.191313     -7.461013      4.261051
  H      -4.617751     -6.647567      1.366772
  H      -4.000543     -8.104489      2.191484
  H      -2.351045     -4.171791      0.219210
  H      -3.924382     -4.818646      0.605095
  H      -1.291658     -5.584511      1.974217
  H      -2.226858     -6.645242      0.880201
  C       0.333099     -1.110897     -3.194269
  C      -0.590826     -0.933998     -1.990919
  C      -1.422807     -2.199793     -1.733681
  N      -2.364304     -2.173882     -0.615156
  C      -3.481016     -1.253991     -0.788989
  C      -4.505156     -1.486506      0.312649
  C      -3.861378     -1.277588      1.680650
  C      -2.637364     -2.189735      1.908060
  C      -1.831977     -1.740817      3.168022
  C      -1.488786     -0.230039      3.272454
  C      -0.111217     -0.180245      3.947112
  C       0.608015     -1.391296      3.345331
  C      -0.474985     -2.479243      3.365411
  C      -1.707578     -2.042586      0.678089
  C     -10.615223     -1.003150      6.892328
  C     -10.217385     -2.446983      6.591809
  C      -8.854070     -2.528755      5.909978
  N      -8.484108     -3.871880      5.482450
  C      -8.309390     -4.794302      6.610274
  C      -7.626467     -6.089086      6.136074
  C      -7.836164     -6.261893      4.636315
  C      -7.095338     -5.153293      3.843103
  C      -7.705665     -5.004688      2.417702
  C      -9.220267     -4.672924      2.379321
  C      -9.401402     -3.832840      1.110609
  C      -8.149721     -2.949773      1.104909
  C      -7.028165     -3.903023      1.554176
  C      -7.271251     -3.856263      4.673724
  C      -2.830251    -10.119251      9.139204
  C      -2.886162     -8.593780      9.090589
  C      -3.661969     -8.097819      7.860578
  N      -3.786806     -6.654876      7.682335
  C      -4.652902     -5.998666      8.663253
  C      -4.512682     -4.474824      8.528104
  C      -4.111823     -4.091346      7.102891
  C      -2.733807     -4.660150      6.670908
  C      -1.616801     -3.606028      6.917504
  C      -1.622361     -2.861631      8.266693
  C      -0.320658     -2.044790      8.230127
  C       0.670389     -2.890525      7.385783
  C      -0.152062     -4.081963      6.848709
  C      -2.527918     -5.943244      7.522880
  H       0.929402     -0.207145     -3.381489
  H      -0.242524     -1.326640     -4.107462
  H       1.032696     -1.946687     -3.038568
  H      -1.262654     -0.077515     -2.161312
  H       0.008205     -0.690847     -1.098284
  H      -2.002131     -2.435845     -2.642721
  H      -0.735001     -3.049564     -1.569350
  H      -3.159289     -0.187336     -0.764793
  H      -3.920991     -1.436488     -1.781679
  H      -5.352402     -0.795146      0.189051
  H      -4.903992     -2.508550      0.228912
  H      -3.529205     -0.228607      1.749805
  H      -4.593443     -1.434447      2.481481
  H      -2.468634     -1.993309      4.025629
  H      -1.419315      0.230195      2.275048
  H      -2.255092      0.333720      3.824160
  H       0.412394      0.771680      3.781925
  H      -0.215886     -0.316369      5.037198
  H       0.909109     -1.166016      2.309004
  H       1.514182     -1.680494      3.896289
  H      -0.476106     -2.970415      4.347261
  H      -0.306882     -3.271072      2.623362
  H      -0.899568     -2.789377      0.722969
  H      -1.216491     -1.054863      0.785806
  H      -9.886741     -0.519041      7.560695
  H     -10.672277     -0.404643      5.970277
  H     -11.597207     -0.955293      7.382501
  H     -10.208703     -3.025754      7.528410
  H     -10.964581     -2.920794      5.934727
  H      -8.079691     -2.100126      6.597013
  H      -8.867344     -1.887288      5.012639
  H      -9.297197     -5.016487      7.037911
  H      -7.703885     -4.314032      7.414725
  H      -6.545853     -6.059486      6.347029
  H      -8.028530     -6.949491      6.689170
  H      -7.542340     -7.266075      4.314404
  H      -8.906446     -6.168617      4.409178
  H      -7.563690     -5.977263      1.917161
  H      -9.844391     -5.577109      2.384462
  H      -9.497605     -4.082582      3.265974
  H      -9.404279     -4.482953      0.219591
  H     -10.340494     -3.261367      1.105149
  H      -8.272350     -2.138137      1.841776
  H      -7.946385     -2.478646      0.133007
  H      -6.235399     -3.374174      2.104237
  H      -6.539388     -4.356955      0.679449
  H      -6.389711     -3.745259      5.331592
  H      -7.297135     -2.978927      4.012468
  H      -3.841200    -10.551565      9.193713
  H      -2.267835    -10.476138     10.013082
  H      -2.343715    -10.527422      8.239555
  H      -3.355561     -8.210605     10.010441
  H      -1.862756     -8.184263      9.066968
  H      -3.180392     -8.506616      6.953480
  H      -4.683763     -8.515668      7.886160
  H      -4.414162     -6.296974      9.705400
  H      -5.690453     -6.317709      8.470419
  H      -3.773698     -4.097937      9.247687
  H      -5.466958     -3.990645      8.783289
  H      -4.874141     -4.495974      6.424359
  H      -4.115872     -2.999327      6.988112
  H      -1.767921     -2.841472      6.131534
  H      -1.587138     -3.588855      9.094258
  H      -2.510252     -2.232949      8.417447
  H      -0.504973     -1.075496      7.742250
  H       0.059834     -1.827055      9.237011
  H       1.530783     -3.232444      7.976553
  H       1.074090     -2.295922      6.553271
  H      -0.025065     -4.955759      7.507744
  H       0.172190     -4.382401      5.845283
  H      -2.079539     -5.644067      8.493350
  H      -1.802908     -6.627730      7.070433
  N      -4.584941     -2.814947      4.464103
  N      -4.985722     -1.641308      4.905922
  H      -4.254162     -0.929746      4.984112
  H      -5.638746     -1.676283      5.694749
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.535701813724
  N      -3.125032     -3.604745      2.175266
  C      -2.999227     -4.579219      1.080376
  C      -2.346193     -5.818933      1.645756
  N      -3.141610     -6.237324      2.823677
  C      -4.306820     -7.041994      2.410866
  C      -5.409456     -6.885311      3.428593
  N      -5.637959     -5.465086      3.736323
  Mo     -4.011834     -4.304441      3.824996
  N      -2.766488     -4.964575      5.240289
  C      -1.692871     -5.814306      4.700457
  C      -2.312889     -6.905513      3.852630
  H      -1.087440     -6.266916      5.493939
  H      -0.992138     -5.219213      4.089599
  H      -2.965701     -7.527679      4.479661
  H      -1.556354     -7.551933      3.376173
  H      -6.311456     -7.341379      2.996539
  H      -5.181495     -7.445192      4.355057
  H      -4.659999     -6.652471      1.445670
  H      -4.023239     -8.099705      2.272206
  H      -2.429348     -4.174786      0.238321
  H      -3.992812     -4.822296      0.661940
  H      -1.330326     -5.571356      1.982163
  H      -2.283451     -6.642081      0.913707
  C       0.248059     -1.092782     -3.203224
  C      -0.653711     -0.915717     -1.983204
  C      -1.502622     -2.170586     -1.728326
  N      -2.425051     -2.143791     -0.594054
  C      -3.529998     -1.204611     -0.736455
  C      -4.538914     -1.439982      0.378279
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  C      -1.824567     -1.760164      3.182994
  C      -1.418804     -0.263840      3.264650
  C      -0.032400     -0.262802      3.922529
  C       0.629016     -1.512345      3.331989
  C      -0.498431     -2.553377      3.376501
  C      -1.746483     -2.043536      0.691113
  C     -10.719634     -0.891405      6.669062
  C     -10.326330     -2.346367      6.422948
  C      -8.939151     -2.455847      5.796722
  N      -8.560916     -3.811470      5.420285
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  C      -7.877819     -6.226490      4.667421
  C      -7.107050     -5.137196      3.875306
  C      -7.663902     -5.025909      2.425435
  C      -9.185504     -4.743982      2.322510
  C      -9.342852     -3.934849      1.031031
  C      -8.122215     -3.009657      1.057621
  C      -6.987940     -3.913850      1.573398
  C      -7.314089     -3.820124      4.665535
  C      -2.689821    -10.170885      9.040968
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  N      -3.710337     -6.683985      7.684718
  C      -4.572143     -6.063542      8.692129
  C      -4.450501     -4.535123      8.594930
  C      -4.075540     -4.111183      7.174737
  C      -2.698496     -4.653062      6.707535
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  C      -0.267543     -2.069391      8.291756
  C       0.708611     -2.882977      7.399733
  C      -0.120543     -4.058804      6.839369
  C      -2.463327     -5.951402      7.526776
  H       0.856224     -0.196658     -3.388951
  H      -0.345385     -1.287682     -4.109674
  H       0.936053     -1.941788     -3.068866
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  H      -0.036752     -0.693704     -1.097310
  H      -2.100601     -2.385213     -2.630520
  H      -0.826737     -3.033742     -1.586137
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  H      -4.591452     -1.406304      2.548921
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  H      -2.154682      0.337250      3.818369
  H       0.528662      0.663662      3.736761
  H      -0.130423     -0.376950      5.015534
  H       0.929927     -1.314447      2.290018
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  H      -0.509939     -3.033524      4.363993
  H      -0.373085     -3.360056      2.642019
  H      -0.952574     -2.806378      0.713892
  H      -1.233403     -1.067414      0.803303
  H     -10.004545     -0.393913      7.342277
  H     -10.745971     -0.320279      5.728420
  H     -11.714035     -0.820780      7.130625
  H     -10.358585     -2.899784      7.374336
  H     -11.052261     -2.830866      5.749994
  H      -8.189038     -2.012875      6.501400
  H      -8.913350     -1.839169      4.882421
  H      -9.446805     -4.915521      6.965055
  H      -7.872180     -4.204206      7.397324
  H      -6.667894     -5.978524      6.432103
  H      -8.166792     -6.857365      6.727093
  H      -7.566938     -7.237633      4.385767
  H      -8.937166     -6.144812      4.389854
  H      -7.471021     -5.999570      1.944487
  H      -9.780665     -5.667508      2.322131
  H      -9.515733     -4.146020      3.185511
  H      -9.288011     -4.601320      0.153854
  H     -10.299435     -3.395900      0.976635
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  H      -7.895581     -2.551672      0.084600
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  H      -6.443398     -4.363884      0.729836
  H      -6.462638     -3.696278      5.358315
  H      -7.307027     -2.958696      3.982948
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  H      -2.111672    -10.542358      9.898347
  H      -2.209460    -10.549354      8.125173
  H      -3.228926     -8.292292      9.967514
  H      -1.748738     -8.221847      9.006646
  H      -3.088456     -8.508191      6.902273
  H      -4.579796     -8.561317      7.852643
  H      -4.318701     -6.386357      9.723471
  H      -5.608221     -6.389333      8.501048
  H      -3.704674     -4.168656      9.313049
  H      -5.405864     -4.068067      8.876466
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  H      -1.509557     -3.645025      9.133759
  H      -2.451958     -2.272907      8.519358
  H      -0.465770     -1.085621      7.839683
  H       0.133620     -1.882481      9.296817
  H       1.581841     -3.241363      7.961199
  H       1.094470     -2.259835      6.580060
  H       0.026174     -4.954629      7.463730
  H       0.181536     -4.321534      5.818255
  H      -2.006534     -5.667641      8.498034
  H      -1.734311     -6.614683      7.048597
  N      -4.585555     -2.793154      4.511136
  N      -4.981694     -1.617092      4.951888
  H      -4.250142     -0.904192      5.016446
  H      -5.626591     -1.647433      5.748193
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.536204074659
  N      -3.100624     -3.617709      2.162779
  C      -2.964471     -4.585080      1.063024
  C      -2.323789     -5.832477      1.626510
  N      -3.135055     -6.255445      2.792542
  C      -4.299718     -7.051769      2.361207
  C      -5.412110     -6.896939      3.368915
  N      -5.637827     -5.477081      3.682527
  Mo     -4.007959     -4.326156      3.797184
  N      -2.782124     -5.001343      5.222003
  C      -1.705943     -5.851858      4.687837
  C      -2.321604     -6.934867      3.826241
  H      -1.110122     -6.312087      5.483895
  H      -0.996833     -5.256163      4.087828
  H      -2.984812     -7.556948      4.442401
  H      -1.563244     -7.582378      3.354241
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  H      -5.195682     -7.462708      4.294534
  H      -4.641121     -6.653360      1.395502
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  H      -2.381764     -4.176340      0.231446
  H      -3.953240     -4.820526      0.629620
  H      -1.310425     -5.592633      1.975791
  H      -2.257222     -6.650770      0.889393
  C       0.285523     -1.090392     -3.188628
  C      -0.630512     -0.919472     -1.978391
  C      -1.460870     -2.186475     -1.722165
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  C      -7.102431     -5.145766      3.851646
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  C      -8.105589     -2.970196      1.070125
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  N      -3.746954     -6.676768      7.695105
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  C      -4.093952     -4.110728      7.132387
  C      -2.717048     -4.670321      6.685009
  C      -1.601335     -3.612968      6.922292
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  C      -2.494655     -5.955470      7.528958
  H       0.880413     -0.185621     -3.375420
  H      -0.296046     -1.301881     -4.099043
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  H      -0.025646     -0.680839     -1.088466
  H      -2.046993     -2.417167     -2.628218
  H      -0.772165     -3.037398     -1.567912
  H      -3.190043     -0.179530     -0.728362
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  H      -3.539033     -0.232892      1.785912
  H      -4.598913     -1.440282      2.521754
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  H      -1.433244      0.222933      2.304318
  H      -2.255594      0.313657      3.861445
  H       0.411342      0.754994      3.798984
  H      -0.206008     -0.341466      5.052268
  H       0.897716     -1.173008      2.309741
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  H      -0.921742     -2.794168      0.728314
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  H     -10.695961     -0.352232      5.846194
  H     -11.644733     -0.876972      7.252512
  H     -10.272294     -2.952677      7.449725
  H     -10.998348     -2.866131      5.841011
  H      -8.121771     -2.051231      6.545124
  H      -8.878994     -1.855933      4.943697
  H      -9.369094     -4.957851      6.997120
  H      -7.781985     -4.257411      7.402292
  H      -6.606535     -6.018975      6.380831
  H      -8.098938     -6.899563      6.703923
  H      -7.565363     -7.250540      4.343774
  H      -8.927439     -6.148260      4.395998
  H      -7.537039     -5.988016      1.925948
  H      -9.825167     -5.581894      2.349093
  H      -9.493206     -4.077572      3.219511
  H      -9.344941     -4.513147      0.180093
  H     -10.296219     -3.280992      1.034334
  H      -8.241418     -2.149637      1.794704
  H      -7.884194     -2.510916      0.096480
  H      -6.210710     -3.382701      2.110780
  H      -6.487026     -4.381606      0.691497
  H      -6.417160     -3.725545      5.338425
  H      -7.291678     -2.968069      3.992193
  H      -3.761193    -10.581463      9.188098
  H      -2.182728    -10.497132      9.996734
  H      -2.270730    -10.540596      8.223553
  H      -3.289145     -8.240692     10.012518
  H      -1.802801     -8.197659      9.059513
  H      -3.131731     -8.520244      6.953098
  H      -4.628975     -8.545198      7.895423
  H      -4.363437     -6.333924      9.724058
  H      -5.647427     -6.356147      8.496505
  H      -3.738948     -4.128393      9.274297
  H      -5.436350     -4.028972      8.823673
  H      -4.860332     -4.514580      6.457733
  H      -4.103877     -3.018031      7.025110
  H      -1.769367     -2.841984      6.145999
  H      -1.535071     -3.615749      9.098236
  H      -2.473399     -2.256512      8.449667
  H      -0.483526     -1.085816      7.753425
  H       0.109826     -1.851730      9.229651
  H       1.563528     -3.237240      7.927908
  H       1.077059     -2.288784      6.522620
  H       0.005454     -4.962027      7.471003
  H       0.170821     -4.372376      5.810692
  H      -2.040212     -5.657736      8.497018
  H      -1.768508     -6.632399      7.066504
  N      -4.582141     -2.817830      4.490937
  N      -4.977449     -1.643322      4.935134
  H      -4.242985     -0.934737      5.012845
  H      -5.629341     -1.676882      5.725056
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.535849488365
  N      -3.094075     -3.605169      2.120164
  C      -2.940112     -4.578251      1.027704
  C      -2.295991     -5.817378      1.605409
  N      -3.116006     -6.239280      2.765383
  C      -4.271303     -7.045526      2.327459
  C      -5.393644     -6.892508      3.324385
  N      -5.632262     -5.472648      3.629465
  Mo     -4.011690     -4.309727      3.750636
  N      -2.796765     -4.967978      5.191882
  C      -1.709347     -5.814924      4.674239
  C      -2.308710     -6.906831      3.812072
  H      -1.118733     -6.266725      5.478721
  H      -0.997867     -5.218025      4.078151
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  H      -3.982764     -8.102384      2.192122
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  H      -1.288030     -5.568070      1.963562
  H      -2.215841     -6.639483      0.873870
  C       0.356130     -1.127504     -3.212730
  C      -0.561209     -0.941661     -2.005682
  C      -1.417720     -2.192548     -1.756246
  N      -2.355274     -2.156929     -0.634752
  C      -3.453980     -1.213777     -0.797599
  C      -4.480352     -1.438386      0.303259
  C      -3.830265     -1.254025      1.671916
  C      -2.621456     -2.189145      1.889990
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  C      -1.410644     -0.262017      3.244170
  C      -0.031866     -0.254575      3.918476
  C       0.645400     -1.494370      3.326408
  C      -0.474405     -2.543845      3.355971
  C      -1.692922     -2.049934      0.658139
  C     -10.603628     -1.065405      6.978219
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  C      -7.049755     -3.893180      1.565176
  C      -7.264482     -3.872192      4.689926
  C      -2.830364    -10.095654      9.125814
  C      -2.899626     -8.570794      9.076968
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  N      -3.807136     -6.639696      7.661988
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  C      -4.149955     -4.081543      7.074962
  C      -2.761808     -4.637025      6.656492
  C      -1.657023     -3.574203      6.918761
  C      -1.703327     -2.812247      8.257142
  C      -0.402674     -1.992729      8.248265
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  C      -0.189542     -4.046191      6.897633
  C      -2.552445     -5.919408      7.508525
  H       0.969382     -0.234113     -3.394847
  H      -0.225852     -1.325202     -4.125984
  H       1.039746     -1.977847     -3.065072
  H      -1.216256     -0.070681     -2.167789
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  H      -3.111626     -0.154046     -0.762340
  H      -3.898881     -1.377262     -1.791400
  H      -5.314933     -0.730393      0.187639
  H      -4.898663     -2.451841      0.210363
  H      -3.479440     -0.211839      1.749901
  H      -4.563664     -1.405167      2.472541
  H      -2.451801     -1.984794      4.007537
  H      -1.326503      0.189008      2.243514
  H      -2.157147      0.330989      3.792390
  H       0.524077      0.677534      3.746054
  H      -0.141075     -0.378616      5.009602
  H       0.953764     -1.288037      2.288299
  H       1.541242     -1.809961      3.879790
  H      -0.493097     -3.024861      4.342630
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  H      -0.900098     -2.813140      0.694536
  H      -1.181536     -1.073065      0.772893
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  H     -11.577879     -1.031757      7.484724
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  H     -10.946197     -2.979432      6.011497
  H      -8.059986     -2.137365      6.640753
  H      -8.871348     -1.916766      5.069358
  H      -9.250596     -5.066669      7.071405
  H      -7.655904     -4.358447      7.432999
  H      -6.502718     -6.083435      6.328650
  H      -7.973133     -6.987778      6.686798
  H      -7.524314     -7.279213      4.301848
  H      -8.892631     -6.189939      4.427394
  H      -7.586813     -5.968851      1.916668
  H      -9.861435     -5.567408      2.413337
  H      -9.501631     -4.077753      3.297930
  H      -9.438227     -4.464235      0.248707
  H     -10.364926     -3.245575      1.148223
  H      -8.288733     -2.128133      1.871397
  H      -7.976987     -2.461735      0.158528
  H      -6.253143     -3.368064      2.113167
  H      -6.567344     -4.341540      0.684061
  H      -6.373346     -3.763685      5.335818
  H      -7.304623     -2.988022      4.038658
  H      -3.837689    -10.537080      9.173838
  H      -2.270376    -10.447472     10.003300
  H      -2.334353    -10.499305      8.229310
  H      -3.378395     -8.191914      9.993774
  H      -1.879786     -8.152093      9.060122
  H      -3.181052     -8.486544      6.938152
  H      -4.690198     -8.507731      7.861104
  H      -4.442105     -6.281053      9.682722
  H      -5.715561     -6.320773      8.446138
  H      -3.828591     -4.076466      9.221916
  H      -5.519449     -3.989385      8.743794
  H      -4.902865     -4.495706      6.391057
  H      -4.164403     -2.989878      6.957320
  H      -1.788579     -2.821260      6.118051
  H      -1.691672     -3.528371      9.095033
  H      -2.596491     -2.183582      8.373207
  H      -0.574962     -1.029125      7.745008
  H      -0.051362     -1.763225      9.263105
  H       1.459265     -3.176246      8.059622
  H       1.038138     -2.259518      6.612999
  H      -0.079075     -4.910352      7.572103
  H       0.163625     -4.359581      5.908089
  H      -2.110837     -5.617010      8.481128
  H      -1.820422     -6.598836      7.059466
  N      -4.603991     -2.802191      4.429472
  N      -5.010663     -1.627822      4.864866
  H      -4.280685     -0.915386      4.949490
  H      -5.671648     -1.662000      5.646646
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.536213557642
  N      -3.090480     -3.611796      2.152162
  C      -2.949405     -4.580832      1.054550
  C      -2.309326     -5.826362      1.622583
  N      -3.125325     -6.248391      2.785548
  C      -4.287647     -7.045569      2.349888
  C      -5.403529     -6.891287      3.353572
  N      -5.632349     -5.471528      3.665319
  Mo     -4.004299     -4.318289      3.783918
  N      -2.783739     -4.990569      5.214615
  C      -1.704692     -5.841196      4.686225
  C      -2.316158     -6.925940      3.823807
  H      -1.111685     -6.299729      5.485345
  H      -0.993555     -5.246013      4.088103
  H      -2.981727     -7.547266      4.438181
  H      -1.555505     -7.573874      3.356068
  H      -6.300251     -7.343095      2.907166
  H      -5.189451     -7.455973      4.280401
  H      -4.625776     -6.647475      1.382877
  H      -4.005950     -8.103333      2.207623
  H      -2.364374     -4.172764      0.224246
  H      -3.936405     -4.818364      0.618243
  H      -1.297805     -5.584665      1.975919
  H      -2.238503     -6.645695      0.887005
  C       0.323138     -1.098983     -3.188872
  C      -0.597942     -0.924727     -1.982932
  C      -1.431790     -2.189875     -1.728626
  N      -2.369602     -2.167185     -0.606873
  C      -3.485959     -1.245583     -0.773128
  C      -4.506282     -1.482167      0.330901
  C      -3.857594     -1.275039      1.696522
  C      -2.635594     -2.190944      1.917768
  C      -1.824962     -1.747509      3.176225
  C      -1.471049     -0.239207      3.278679
  C      -0.090803     -0.198934      3.948648
  C       0.617674     -1.415755      3.345818
  C      -0.473005     -2.495676      3.371214
  C      -1.708821     -2.043235      0.685243
  C     -10.636824     -0.964326      6.828225
  C     -10.240109     -2.412142      6.546303
  C      -8.871883     -2.502842      5.875878
  N      -8.500447     -3.850434      5.464609
  C      -8.341373     -4.763610      6.602198
  C      -7.651216     -6.061931      6.148656
  C      -7.842907     -6.250365      4.648104
  C      -7.097079     -5.147775      3.850636
  C      -7.699372     -5.010735      2.420671
  C      -9.222058     -4.720430      2.370920
  C      -9.416456     -3.887136      1.099876
  C      -8.190845     -2.968344      1.104211
  C      -7.045727     -3.887918      1.565346
  C      -7.278556     -3.844052      4.669456
  C      -2.794195    -10.130708      9.118389
  C      -2.860039     -8.605359      9.079200
  C      -3.637061     -8.106544      7.851145
  N      -3.769019     -6.663259      7.680752
  C      -4.638060     -6.016158      8.665077
  C      -4.503144     -4.490835      8.539682
  C      -4.105568     -4.096564      7.116719
  C      -2.727090     -4.659227      6.678082
  C      -1.610368     -3.604757      6.922757
  C      -1.600807     -2.874780      8.279664
  C      -0.300064     -2.056386      8.236735
  C       0.680898     -2.889883      7.368534
  C      -0.146069     -4.077481      6.830189
  C      -2.513908     -5.944758      7.523785
  H       0.920375     -0.195489     -3.374358
  H      -0.254769     -1.310821     -4.101542
  H       1.021812     -1.936319     -3.037448
  H      -1.268462     -0.066355     -2.148809
  H       0.003431     -0.685946     -1.090690
  H      -2.014531     -2.420578     -2.636843
  H      -0.745373     -3.042005     -1.570507
  H      -3.163380     -0.179087     -0.745315
  H      -3.929545     -1.423372     -1.765060
  H      -5.355432     -0.792372      0.211434
  H      -4.902489     -2.505219      0.246869
  H      -3.522562     -0.226883      1.765293
  H      -4.586888     -1.430772      2.500231
  H      -2.462345     -1.994664      4.035292
  H      -1.402250      0.220130      2.280718
  H      -2.231432      0.329920      3.833046
  H       0.439233      0.749041      3.781227
  H      -0.193084     -0.333459      5.039225
  H       0.916750     -1.193900      2.308160
  H       1.523661     -1.710877      3.893947
  H      -0.475003     -2.984196      4.354354
  H      -0.313479     -3.290711      2.630842
  H      -0.903989     -2.793656      0.725331
  H      -1.213033     -1.057947      0.794902
  H      -9.908816     -0.473137      7.492004
  H     -10.691060     -0.377137      5.898769
  H     -11.619711     -0.909159      7.315814
  H     -10.239427     -2.981025      7.489010
  H     -10.983157     -2.891361      5.888430
  H      -8.102320     -2.068380      6.564707
  H      -8.877260     -1.870368      4.972089
  H      -9.335147     -4.982700      7.017586
  H      -7.747780     -4.276634      7.411450
  H      -6.573387     -6.028649      6.373011
  H      -8.058814     -6.917181      6.705680
  H      -7.542800     -7.256851      4.339732
  H      -8.910950     -6.163152      4.408010
  H      -7.526857     -5.977391      1.918237
  H      -9.821321     -5.641316      2.372560
  H      -9.522066     -4.137048      3.254719
  H      -9.392940     -4.537846      0.209584
  H     -10.371574     -3.343036      1.085782
  H      -8.343882     -2.159676      1.838663
  H      -7.992811     -2.492702      0.133435
  H      -6.275664     -3.335470      2.124493
  H      -6.533459     -4.325843      0.695742
  H      -6.404153     -3.730071      5.335987
  H      -7.295191     -2.971698      4.001307
  H      -3.802340    -10.570017      9.168811
  H      -2.230617    -10.489252      9.990836
  H      -2.303750    -10.530058      8.216910
  H      -3.333348     -8.231149     10.000734
  H      -1.839274     -8.189076      9.059827
  H      -3.152004     -8.507405      6.942402
  H      -4.656704     -8.529928      7.872711
  H      -4.398886     -6.319951      9.705538
  H      -5.674221     -6.337930      8.468803
  H      -3.764498     -4.115998      9.260852
  H      -5.458626     -4.011420      8.799180
  H      -4.868280     -4.498788      6.437167
  H      -4.112569     -3.003887      7.009539
  H      -1.772471     -2.832228      6.146832
  H      -1.555604     -3.610784      9.098927
  H      -2.487382     -2.248477      8.447371
  H      -0.491375     -1.080856      7.764288
  H       0.093297     -1.851683      9.241408
  H       1.550960     -3.235754      7.942613
  H       1.070611     -2.284845      6.536778
  H      -0.009275     -4.957422      7.478924
  H       0.165467     -4.367899      5.819601
  H      -2.065838     -5.648079      8.495216
  H      -1.785915     -6.623326      7.066717
  N      -4.582541     -2.809709      4.473828
  N      -4.980480     -1.634918      4.914913
  H      -4.245842     -0.927258      4.999410
  H      -5.639708     -1.667868      5.698867
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.536162946862
  N      -3.104692     -3.613027      2.157864
  C      -2.968181     -4.582125      1.059596
  C      -2.323823     -5.826626      1.625022
  N      -3.133746     -6.248837      2.791855
  C      -4.297369     -7.047153      2.362190
  C      -5.408461     -6.893814      3.371079
  N      -5.636688     -5.474428      3.684415
  Mo     -4.009472     -4.318745      3.794432
  N      -2.779955     -4.988772      5.218709
  C      -1.703987     -5.840200      4.685447
  C      -2.319388     -6.925538      3.826635
  H      -1.107310     -6.298170      5.482190
  H      -0.995546     -5.245480      4.083682
  H      -2.981918     -7.546625      4.444484
  H      -1.560874     -7.573564      3.355565
  H      -6.307283     -7.346161      2.929148
  H      -5.189330     -7.458558      4.296712
  H      -4.640579     -6.649474      1.396702
  H      -4.015551     -8.104692      2.218573
  H      -2.387993     -4.173543      0.226251
  H      -3.957356     -4.820774      0.628625
  H      -1.310932     -5.583652      1.973463
  H      -2.255492     -6.646151      0.889410
  C       0.291577     -1.087635     -3.191560
  C      -0.626217     -0.916147     -1.982732
  C      -1.457938     -2.182507     -1.727869
  N      -2.392147     -2.162536     -0.603130
  C      -3.509669     -1.241114     -0.763405
  C      -4.525578     -1.481442      0.344027
  C      -3.872380     -1.275286      1.707597
  C      -2.650179     -2.192047      1.922740
  C      -1.835681     -1.751864      3.179269
  C      -1.477155     -0.244415      3.280665
  C      -0.092046     -0.207919      3.940850
  C       0.608754     -1.427571      3.334369
  C      -0.485199     -2.503714      3.368872
  C      -1.727525     -2.042077      0.687467
  C     -10.662629     -0.961207      6.804552
  C     -10.266131     -2.409925      6.527372
  C      -8.894401     -2.502546      5.864698
  N      -8.520492     -3.850748      5.458106
  C      -8.369450     -4.761758      6.598566
  C      -7.675314     -6.060466      6.152558
  C      -7.855378     -6.250465      4.650899
  C      -7.102616     -5.149575      3.857101
  C      -7.690024     -5.016717      2.420853
  C      -9.198322     -4.661645      2.355760
  C      -9.349054     -3.842646      1.069689
  C      -8.082411     -2.981048      1.063199
  C      -6.982075     -3.944496      1.543938
  C      -7.292837     -3.844529      4.671967
  C      -2.776922    -10.136228      9.109978
  C      -2.839621     -8.610690      9.074315
  C      -3.625987     -8.107549      7.854019
  N      -3.755802     -6.663644      7.688109
  C      -4.615919     -6.016638      8.680244
  C      -4.479285     -4.491397      8.555524
  C      -4.090646     -4.096452      7.130469
  C      -2.715862     -4.660203      6.682482
  C      -1.596892     -3.607792      6.926211
  C      -1.595239     -2.867051      8.277298
  C      -0.290685     -2.054465      8.239104
  C       0.693579     -2.898310      7.384880
  C      -0.133674     -4.087050      6.849770
  C      -2.499943     -5.948009      7.523818
  H       0.887206     -0.183181     -3.377510
  H      -0.288717     -1.298848     -4.102854
  H       0.991629     -1.924376     -3.043325
  H      -1.298223     -0.058308     -2.145417
  H      -0.022558     -0.678025     -1.091863
  H      -2.043298     -2.412397     -2.634586
  H      -0.770250     -3.034140     -1.573109
  H      -3.187841     -0.174898     -0.733962
  H      -3.956711     -1.416781     -1.754180
  H      -5.377030     -0.793707      0.228716
  H      -4.918975     -2.505576      0.259817
  H      -3.536158     -0.227531      1.775967
  H      -4.598710     -1.431614      2.513709
  H      -2.470929     -1.997534      4.040425
  H      -1.414482      0.215811      2.282753
  H      -2.232197      0.325921      3.841040
  H       0.439556      0.738366      3.768873
  H      -0.187144     -0.341139      5.032199
  H       0.901400     -1.207835      2.294440
  H       1.517478     -1.724844      3.876776
  H      -0.482923     -2.989721      4.353289
  H      -0.333330     -3.301504      2.629762
  H      -0.922758     -2.792839      0.723623
  H      -1.230980     -1.057341      0.797753
  H      -9.935280     -0.468768      7.468191
  H     -10.714714     -0.376524      5.873392
  H     -11.646382     -0.904007      7.290145
  H     -10.271014     -2.977120      7.471097
  H     -11.006073     -2.889518      5.866267
  H      -8.128690     -2.066884      6.557135
  H      -8.894423     -1.871642      4.959787
  H      -9.366235     -4.980693      7.006768
  H      -7.782286     -4.273061      7.411512
  H      -6.599283     -6.027353      6.385875
  H      -8.087671     -6.915022      6.707193
  H      -7.553852     -7.257567      4.345819
  H      -8.921383     -6.162780      4.402690
  H      -7.558882     -6.001125      1.941015
  H      -9.836805     -5.555672      2.369070
  H      -9.477734     -4.050653      3.227712
  H      -9.352150     -4.509322      0.190995
  H     -10.278026     -3.255539      1.041668
  H      -8.199978     -2.153784      1.783370
  H      -7.860778     -2.531491      0.085125
  H      -6.185783     -3.418961      2.092390
  H      -6.491557     -4.424608      0.684029
  H      -6.423745     -3.728093      5.344732
  H      -7.306174     -2.973437      4.002235
  H      -3.785554    -10.573398      9.168571
  H      -2.206426    -10.497658      9.976723
  H      -2.295366    -10.534946      8.203448
  H      -3.304094     -8.237141     10.000597
  H      -1.818124     -8.196629      9.046898
  H      -3.149675     -8.507467      6.940244
  H      -4.646401     -8.528632      7.883564
  H      -4.369426     -6.322329      9.718443
  H      -5.654137     -6.336241      8.491146
  H      -3.734872     -4.118704      9.271963
  H      -5.432049     -4.010363      8.821941
  H      -4.857944     -4.496810      6.455284
  H      -4.097009     -3.003608      7.024679
  H      -1.749830     -2.841347      6.142358
  H      -1.560334     -3.596705      9.102731
  H      -2.480435     -2.235614      8.432619
  H      -0.473871     -1.081452      7.758327
  H       0.095423     -1.844349      9.245465
  H       1.558213     -3.242692      7.968000
  H       1.091867     -2.301439      6.551369
  H      -0.005867     -4.961873      7.507255
  H       0.185095     -4.387231      5.844465
  H      -2.044564     -5.653862      8.492545
  H      -1.776636     -6.627269      7.060192
  N      -4.586740     -2.810135      4.484445
  N      -4.982510     -1.635891      4.929563
  H      -4.247865     -0.928090      5.011921
  H      -5.639093     -1.669730      5.715863
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.536262732392
  N      -3.100759     -3.612896      2.150475
  C      -2.957774     -4.582689      1.053656
  C      -2.313728     -5.825889      1.622428
  N      -3.127219     -6.248779      2.786665
  C      -4.288359     -7.048988      2.353264
  C      -5.403486     -6.896486      3.358118
  N      -5.634261     -5.477067      3.670450
  Mo     -4.009426     -4.319643      3.784694
  N      -2.784454     -4.986872      5.213919
  C      -1.704942     -5.836593      4.685316
  C      -2.315391     -6.923447      3.824730
  H      -1.110541     -6.293201      5.484532
  H      -0.995184     -5.240984      4.085891
  H      -2.978975     -7.545488      4.440501
  H      -1.554026     -7.570341      3.356753
  H      -6.299988     -7.349732      2.912788
  H      -5.187429     -7.460949      4.284624
  H      -4.628584     -6.652523      1.386311
  H      -4.004499     -8.106244      2.211487
  H      -2.374674     -4.173501      0.222519
  H      -3.944426     -4.823398      0.618321
  H      -1.302448     -5.581124      1.974329
  H      -2.241499     -6.645819      0.887657
  C       0.312175     -1.098824     -3.191286
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  C      -1.477951     -0.243664      3.277496
  C      -0.095768     -0.205018      3.943555
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  C      -0.482526     -2.501619      3.367922
  C      -1.718837     -2.045318      0.683124
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  N      -8.501663     -3.858543      5.467939
  C      -8.343309     -4.775806      6.602395
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  C      -7.849607     -6.255874      4.642501
  C      -7.099061     -5.152793      3.850127
  C      -7.692557     -5.010170      2.417166
  C      -9.208193     -4.686546      2.358243
  C      -9.377319     -3.854582      1.082643
  C      -8.131086     -2.963785      1.088938
  C      -7.009489     -3.907271      1.559100
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  N      -3.770637     -6.657675      7.684623
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  C      -4.105017     -4.092749      7.117650
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  C      -0.145867     -4.077519      6.837644
  C      -2.514330     -5.942291      7.522363
  H       0.909807     -0.195577     -3.376692
  H      -0.266148     -1.310058     -4.103832
  H       1.010457     -1.936576     -3.040369
  H      -1.278436     -0.065594     -2.150287
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  H      -2.026191     -2.418996     -2.639191
  H      -0.757173     -3.041756     -1.573484
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  H      -0.195446     -0.338318      5.034455
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  H      -1.220951     -1.061296      0.793621
  H      -9.901705     -0.484748      7.505336
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  H     -10.982801     -2.897502      5.898149
  H      -8.099945     -2.080697      6.573437
  H      -8.876307     -1.876320      4.982318
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  H      -7.747453     -4.293039      7.412586
  H      -6.578848     -6.044979      6.367737
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  H      -9.499706     -4.092834      3.237985
  H      -9.364259     -4.509588      0.195289
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  H      -2.310300    -10.526711      8.217610
  H      -3.326638     -8.223788     10.003862
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  H      -4.661113     -8.522436      7.882796
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  H      -0.488801     -1.079211      7.769219
  H       0.087933     -1.851585      9.248557
  H       1.548589     -3.237628      7.955342
  H       1.074626     -2.287238      6.547335
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  H      -2.061712     -5.646439      8.491907
  H      -1.789800     -6.622670      7.062373
  N      -4.591617     -2.811791      4.472612
  N      -4.991748     -1.637572      4.913684
  H      -4.258488     -0.928633      4.999079
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141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.536252436322
  N      -3.091628     -3.611781      2.151684
  C      -2.951444     -4.580544      1.053653
  C      -2.310096     -5.825876      1.620868
  N      -3.124665     -6.248354      2.784598
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  Mo     -4.003695     -4.318355      3.784018
  N      -2.781553     -4.990116      5.213511
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  C      -2.314579     -6.925757      3.822238
  H      -1.110370     -6.299963      5.484095
  H      -0.991554     -5.246147      4.087004
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  H      -4.005349     -8.103661      2.207733
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  H      -1.298317     -5.583759      1.973155
  H      -2.239619     -6.645074      0.885072
  C       0.308575     -1.088476     -3.194090
  C      -0.610793     -0.916842     -1.986465
  C      -1.441805     -2.183744     -1.731686
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  C      -7.095875     -5.148854      3.851057
  C      -7.696445     -5.012627      2.420556
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  C      -9.398332     -3.875405      1.092313
  C      -8.160461     -2.973038      1.090162
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  C      -1.603468     -3.608186      6.922333
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  C      -0.141005     -4.090978      6.853988
  C      -2.514263     -5.945827      7.521848
  H       0.903641     -0.183649     -3.380051
  H      -0.270466     -1.300911     -4.105904
  H       1.009197     -1.924486     -3.044383
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  H      -2.026030     -2.414611     -2.638909
  H      -0.753571     -3.034800     -1.575766
  H      -3.173583     -0.176440     -0.742711
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  H      -4.587506     -1.430895      2.505548
  H      -2.462209     -1.993799      4.034837
  H      -1.400387      0.217802      2.277892
  H      -2.225798      0.329599      3.832043
  H       0.445984      0.743146      3.772894
  H      -0.186496     -0.335418      5.034067
  H       0.917354     -1.203424      2.302862
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  H      -0.318788     -3.296515      2.629844
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  H     -11.627222     -0.922105      7.320393
  H     -10.241920     -2.990554      7.492021
  H     -10.987040     -2.902818      5.892058
  H      -8.107817     -2.072755      6.566531
  H      -8.884083     -1.876258      4.974313
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  H      -7.746156     -4.280409      7.412269
  H      -6.568690     -6.028936      6.370849
  H      -8.051611     -6.921395      6.705268
  H      -7.540593     -7.258322      4.338226
  H      -8.908986     -6.164873      4.409151
  H      -7.537296     -5.984666      1.924124
  H      -9.826514     -5.615322      2.377169
  H      -9.507075     -4.109036      3.248913
  H      -9.383554     -4.532568      0.206594
  H     -10.346056     -3.318640      1.074334
  H      -8.302545     -2.157216      1.818869
  H      -7.956051     -2.507003      0.116030
  H      -6.250678     -3.358290      2.113577
  H      -6.520846     -4.355052      0.691689
  H      -6.406057     -3.729830      5.336763
  H      -7.299734     -2.973245      4.002511
  H      -3.816499    -10.563772      9.174286
  H      -2.241134    -10.488976      9.989848
  H      -2.321643    -10.530695      8.216262
  H      -3.334270     -8.226276     10.002702
  H      -1.843945     -8.191141      9.055579
  H      -3.166777     -8.505492      6.943833
  H      -4.667679     -8.520707      7.880472
  H      -4.391550     -6.308965      9.710485
  H      -5.672785     -6.325098      8.480085
  H      -3.753958     -4.107583      9.260120
  H      -5.448843     -3.998699      8.801923
  H      -4.864892     -4.493699      6.439671
  H      -4.104243     -2.999313      7.007090
  H      -1.751029     -2.844169      6.135082
  H      -1.577073     -3.589124      9.098933
  H      -2.490557     -2.228272      8.419454
  H      -0.477679     -1.081356      7.751184
  H       0.082601     -1.841151      9.243294
  H       1.547921     -3.246988      7.976964
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  H      -0.018240     -4.963945      7.514879
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  H      -1.791296     -6.627980      7.062048
  N      -4.582234     -2.809666      4.473047
  N      -4.979355     -1.634665      4.914449
  H      -4.244213     -0.927744      5.000056
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141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.536263415295
  N      -3.095386     -3.611484      2.150436
  C      -2.954512     -4.580875      1.053063
  C      -2.312359     -5.825336      1.621280
  N      -3.126653     -6.247452      2.785300
  C      -4.288396     -7.046491      2.351506
  C      -5.403850     -6.892426      3.355666
  N      -5.633700     -5.472699      3.666718
  Mo     -4.007487     -4.317275      3.783012
  N      -2.785236     -4.986863      5.213348
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  C      -2.316032     -6.923136      3.823669
  H      -1.112997     -6.294945      5.485493
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  H      -1.300753     -5.582257      1.973404
  H      -2.241292     -6.645052      0.886122
  C       0.314454     -1.096636     -3.192718
  C      -0.605531     -0.922670     -1.985900
  C      -1.439407     -2.187733     -1.731390
  N      -2.375736     -2.165470     -0.608444
  C      -3.491390     -1.242379     -0.772204
  C      -4.510187     -1.478331      0.333508
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  C      -2.638275     -2.191351      1.916655
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  C      -1.465979     -0.244481      3.277136
  C      -0.084120     -0.209162      3.944078
  C       0.618550     -1.429658      3.341507
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  C      -1.611869     -3.601458      6.922590
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  H       0.911516     -0.193097     -3.378541
  H      -0.264288     -1.308226     -4.104918
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  H      -4.907902     -2.500845      0.249631
  H      -3.521212     -0.225456      1.766443
  H      -4.586834     -1.427183      2.503192
  H      -2.463469     -1.996092      4.034397
  H      -1.397978      0.215111      2.279267
  H      -2.223109      0.326990      3.833535
  H       0.449358      0.736473      3.774366
  H      -0.184862     -0.341652      5.035002
  H       0.917643     -1.210108      2.303372
  H       1.523815     -1.728042      3.889074
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  H     -10.702417     -0.392051      5.914295
  H     -11.624955     -0.928044      7.333732
  H     -10.240584     -2.997279      7.499368
  H     -10.987705     -2.906560      5.900488
  H      -8.107405     -2.078570      6.572848
  H      -8.885525     -1.878963      4.981953
  H      -9.332416     -4.996116      7.022278
  H      -7.745329     -4.287947      7.414192
  H      -6.569992     -6.035435      6.368713
  H      -8.053228     -6.927581      6.702485
  H      -7.544227     -7.260041      4.334343
  H      -8.911883     -6.165945      4.408587
  H      -7.547940     -5.984881      1.925717
  H      -9.833519     -5.595019      2.378313
  H      -9.500937     -4.090373      3.248013
  H      -9.381702     -4.519107      0.206280
  H     -10.333204     -3.295472      1.072510
  H      -8.279184     -2.151114      1.814892
  H      -7.936398     -2.506354      0.112438
  H      -6.237838     -3.369889      2.110581
  H      -6.517453     -4.366377      0.690322
  H      -6.407598     -3.733108      5.338427
  H      -7.302788     -2.974486      4.006313
  H      -3.805899    -10.563850      9.173416
  H      -2.231359    -10.484397      9.990124
  H      -2.310439    -10.526501      8.216481
  H      -3.331137     -8.224894     10.001953
  H      -1.840156     -8.185511      9.056037
  H      -3.160238     -8.503639      6.943225
  H      -4.661897     -8.523500      7.878573
  H      -4.394067     -6.311186      9.709015
  H      -5.674209     -6.331097      8.477515
  H      -3.763043     -4.107791      9.259588
  H      -5.457781     -4.004067      8.799705
  H      -4.870268     -4.496445      6.438039
  H      -4.114278     -3.000183      7.006532
  H      -1.770525     -2.830801      6.144079
  H      -1.566397     -3.602669      9.098883
  H      -2.493353     -2.240629      8.440399
  H      -0.492709     -1.076086      7.765806
  H       0.084925     -1.847255      9.245390
  H       1.546851     -3.232189      7.952368
  H       1.070666     -2.283933      6.543650
  H      -0.013803     -4.953735      7.488105
  H       0.167911     -4.368121      5.828042
  H      -2.065035     -5.646027      8.492211
  H      -1.790596     -6.621896      7.062854
  N      -4.587731     -2.808518      4.470421
  N      -4.986013     -1.633503      4.910866
  H      -4.251368     -0.926154      4.997254
  H      -5.647426     -1.666261      5.692966
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.536249415542
  N      -3.104364     -3.613033      2.151247
  C      -2.962839     -4.583437      1.054724
  C      -2.315870     -5.825455      1.622699
  N      -3.126695     -6.249028      2.788424
  C      -4.288094     -7.049994      2.357128
  C      -5.401792     -6.898205      3.363755
  N      -5.632645     -5.478964      3.676979
  Mo     -4.008807     -4.320360      3.787638
  N      -2.780772     -4.986412      5.214605
  C      -1.701526     -5.835568      4.684607
  C      -2.312501     -6.922925      3.825069
  H      -1.105739     -6.291665      5.483067
  H      -0.993009     -5.239609      4.084051
  H      -2.974425     -7.545803      4.441794
  H      -1.551286     -7.569052      3.355816
  H      -6.298773     -7.351562      2.919513
  H      -5.184194     -7.462946      4.289730
  H      -4.630157     -6.653888      1.390677
  H      -4.003867     -8.107100      2.214981
  H      -2.382574     -4.174013      0.221734
  H      -3.950372     -4.825750      0.622213
  H      -1.304321     -5.579107      1.972755
  H      -2.243768     -6.645504      0.888061
  C       0.309685     -1.097265     -3.190884
  C      -0.612589     -0.923664     -1.985773
  C      -1.445001     -2.189707     -1.731789
  N      -2.383784     -2.167892     -0.610880
  C      -3.499768     -1.245787     -0.777634
  C      -4.520919     -1.482125      0.325837
  C      -3.873107     -1.276089      1.692224
  C      -2.651141     -2.192103      1.914326
  C      -1.841112     -1.747265      3.172063
  C      -1.487793     -0.238589      3.271244
  C      -0.106229     -0.196136      3.938324
  C       0.601599     -1.415016      3.338533
  C      -0.489082     -2.494832      3.367841
  C      -1.724002     -2.045362      0.682070
  C     -10.626485     -0.967666      6.842738
  C     -10.234826     -2.415979      6.556416
  C      -8.867760     -2.508871      5.883995
  N      -8.500245     -3.856258      5.468648
  C      -8.343308     -4.773297      6.603566
  C      -7.660093     -6.073595      6.145219
  C      -7.851914     -6.254560      4.643948
  C      -7.097518     -5.153203      3.852748
  C      -7.686103     -5.010248      2.418026
  C      -9.201192     -4.685790      2.353234
  C      -9.364968     -3.857913      1.074303
  C      -8.119124     -2.966518      1.083539
  C      -6.999167     -3.907428      1.562972
  C      -7.278754     -3.850079      4.672865
  C      -2.801438    -10.129044      9.116971
  C      -2.862265     -8.603498      9.077829
  C      -3.643548     -8.102227      7.853516
  N      -3.771054     -6.658514      7.683513
  C      -4.633001     -6.008265      8.672081
  C      -4.495594     -4.483450      8.543543
  C      -4.100727     -4.092789      7.118861
  C      -2.723647     -4.657690      6.678802
  C      -1.605082     -3.605976      6.927627
  C      -1.601769     -2.874258      8.283652
  C      -0.297396     -2.061095      8.249621
  C       0.685646     -2.897761      7.386878
  C      -0.141609     -4.083471      6.845338
  C      -2.513359     -5.945301      7.522186
  H       0.905720     -0.192997     -3.376455
  H      -0.267205     -1.310469     -4.103878
  H       1.009466     -1.933488     -3.038440
  H      -1.284052     -0.066187     -2.152560
  H      -0.012234     -0.683825     -1.093134
  H      -2.026673     -2.421425     -2.640426
  H      -0.757743     -3.040836     -1.572695
  H      -3.176871     -0.180035     -0.749159
  H      -3.942611     -1.423144     -1.770021
  H      -5.369462     -0.791618      0.205985
  H      -4.918383     -2.504667      0.240952
  H      -3.537564     -0.228193      1.761562
  H      -4.602791     -1.431980      2.495251
  H      -2.478415     -1.992874      4.031714
  H      -1.421510      0.219155      2.272398
  H      -2.247408      0.330910      3.826285
  H       0.423385      0.751307      3.766595
  H      -0.206626     -0.326603      5.029493
  H       0.900283     -1.196357      2.300088
  H       1.507853     -1.708606      3.887049
  H      -0.489911     -2.981215      4.352080
  H      -0.330805     -3.291785      2.629203
  H      -0.920314     -2.797043      0.722557
  H      -1.226808     -1.060937      0.792360
  H      -9.894461     -0.479980      7.504689
  H     -10.682506     -0.378403      5.914698
  H     -11.607391     -0.910610      7.334071
  H     -10.234649     -2.987356      7.497623
  H     -10.980327     -2.891106      5.898343
  H      -8.096244     -2.078343      6.573164
  H      -8.872425     -1.873874      4.981950
  H      -9.337409     -4.988969      7.019962
  H      -7.746016     -4.291424      7.413259
  H      -6.582092     -6.047401      6.370150
  H      -8.072783     -6.928914      6.698403
  H      -7.558058     -7.261560      4.331462
  H      -8.919064     -6.159077      4.403187
  H      -7.531773     -5.983051      1.921560
  H      -9.821429     -5.592659      2.356514
  H      -9.495253     -4.088943      3.229998
  H      -9.347514     -4.515792      0.189148
  H     -10.307491     -3.292774      1.046913
  H      -8.261017     -2.148948      1.810302
  H      -7.900998     -2.503053      0.111148
  H      -6.223792     -3.367787      2.127452
  H      -6.486452     -4.361899      0.702167
  H      -6.403907     -3.736784      5.339176
  H      -7.295488     -2.977273      4.005145
  H      -3.810801    -10.564947      9.172418
  H      -2.234828    -10.489325      9.986741
  H      -2.316746    -10.530219      8.213197
  H      -3.329730     -8.227499     10.001609
  H      -1.840189     -8.190713      9.053340
  H      -3.164359     -8.504915      6.942459
  H      -4.664556     -8.522008      7.880255
  H      -4.388512     -6.311130      9.711569
  H      -5.671001     -6.328111      8.482456
  H      -3.754436     -4.108682      9.262182
  H      -5.449580     -4.001678      8.804227
  H      -4.865213     -4.495692      6.441707
  H      -4.106981     -3.000341      7.009383
  H      -1.760017     -2.834387      6.149354
  H      -1.565567     -3.609515      9.104038
  H      -2.487029     -2.244305      8.444415
  H      -0.481427     -1.084119      7.777320
  H       0.090348     -1.859308      9.257062
  H       1.552303     -3.245210      7.965141
  H       1.080861     -2.294511      6.556489
  H      -0.012033     -4.962581      7.496711
  H       0.175629     -4.376716      5.837435
  H      -2.060261     -5.651550      8.492165
  H      -1.790172     -6.626553      7.061417
  N      -4.590971     -2.812957      4.476383
  N      -4.991232     -1.638531      4.917064
  H      -4.257717     -0.930019      5.003878
  H      -5.653045     -1.672532      5.698745
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.536267890476
  N      -3.097829     -3.612699      2.150774
  C      -2.956185     -4.581979      1.053357
  C      -2.313189     -5.826095      1.621381
  N      -3.127234     -6.248914      2.785275
  C      -4.288818     -7.048111      2.351318
  C      -5.404151     -6.894953      3.355776
  N      -5.634077     -5.475454      3.668022
  Mo     -4.008568     -4.319332      3.783697
  N      -2.785154     -4.988449      5.213290
  C      -1.705921     -5.838858      4.685179
  C      -2.316408     -6.924681      3.823363
  H      -1.112833     -6.296448      5.484803
  H      -0.994991     -5.243525      4.086892
  H      -2.980749     -7.546860      4.438193
  H      -1.555044     -7.571661      3.355467
  H      -6.300803     -7.347495      2.910017
  H      -5.188894     -7.459541      4.282399
  H      -4.628388     -6.651241      1.384296
  H      -4.005780     -8.105580      2.209444
  H      -2.373194     -4.172826      0.222125
  H      -3.943343     -4.821541      0.618504
  H      -1.301744     -5.582397      1.973556
  H      -2.241562     -6.645645      0.886108
  C       0.311944     -1.093503     -3.191102
  C      -0.608438     -0.920609     -1.984435
  C      -1.441784     -2.186181     -1.730871
  N      -2.378434     -2.165015     -0.608154
  C      -3.494135     -1.241914     -0.771537
  C      -4.513200     -1.478621      0.333792
  C      -3.862238     -1.274041      1.698794
  C      -2.641439     -2.192349      1.917086
  C      -1.829092     -1.752493      3.175467
  C      -1.471805     -0.244953      3.278709
  C      -0.089580     -0.207984      3.944795
  C       0.614615     -1.426957      3.340919
  C      -0.478834     -2.503984      3.368452
  C      -1.716034     -2.044542      0.683586
  C     -10.636772     -0.976775      6.843363
  C     -10.240614     -2.423919      6.557169
  C      -8.873855     -2.512701      5.883558
  N      -8.502558     -3.858975      5.468010
  C      -8.341532     -4.775240      6.602889
  C      -7.653037     -6.072538      6.144001
  C      -7.847195     -6.255098      4.643192
  C      -7.098935     -5.151426      3.849617
  C      -7.695219     -5.010294      2.417873
  C      -9.211237     -4.688602      2.362209
  C      -9.384519     -3.861195      1.084260
  C      -8.140008     -2.967924      1.085226
  C      -7.015504     -3.907087      1.557452
  C      -7.281706     -3.849477      4.671297
  C      -2.798173    -10.124840      9.122352
  C      -2.860311     -8.599400      9.081179
  C      -3.642708     -8.100354      7.856660
  N      -3.771550     -6.656943      7.684960
  C      -4.633699     -6.006148      8.672958
  C      -4.497842     -4.481318      8.542372
  C      -4.104045     -4.091865      7.117050
  C      -2.727117     -4.656637      6.676552
  C      -1.608964     -3.603459      6.921325
  C      -1.606534     -2.865454      8.273938
  C      -0.302525     -2.051865      8.236646
  C       0.681320     -2.892236      7.378439
  C      -0.145214     -4.080629      6.841707
  C      -2.514705     -5.942681      7.521850
  H       0.908587     -0.189565     -3.376321
  H      -0.266457     -1.304932     -4.103555
  H       1.011126     -1.930605     -3.040767
  H      -1.279290     -0.062260     -2.149126
  H      -0.006574     -0.682517     -1.092340
  H      -2.025394     -2.415852     -2.638795
  H      -0.755145     -3.038375     -1.574409
  H      -3.170394     -0.176075     -0.742707
  H      -3.939228     -1.417917     -1.763135
  H      -5.361682     -0.787654      0.216322
  H      -4.911078     -2.501013      0.249085
  H      -3.524933     -0.226676      1.768009
  H      -4.590362     -1.429239      2.503555
  H      -2.466277     -1.998741      4.034962
  H      -1.405204      0.215633      2.281213
  H      -2.229497      0.324793      3.836110
  H       0.442336      0.738595      3.775444
  H      -0.189477     -0.341383      5.035678
  H       0.912798     -1.206185      2.302780
  H       1.520650     -1.724343      3.887757
  H      -0.480242     -2.992537      4.351683
  H      -0.323349     -3.299744      2.627959
  H      -0.912761     -2.796798      0.721647
  H      -1.218118     -1.060544      0.794184
  H      -9.906009     -0.486589      7.504870
  H     -10.695114     -0.387900      5.915220
  H     -11.617638     -0.922730      7.335111
  H     -10.237777     -2.994945      7.498585
  H     -10.985167     -2.901706      5.899959
  H      -8.103084     -2.079716      6.572071
  H      -8.881196     -1.877777      4.981478
  H      -9.334584     -4.995037      7.019617
  H      -7.745929     -4.290939      7.412365
  H      -6.574700     -6.041050      6.366812
  H      -8.060586     -6.929450      6.698527
  H      -7.550120     -7.261154      4.330509
  H      -8.915194     -6.163903      4.404541
  H      -7.542359     -5.983319      1.921399
  H      -9.829719     -5.596652      2.369430
  H      -9.501010     -4.092163      3.240758
  H      -9.371815     -4.519235      0.199157
  H     -10.328061     -3.297498      1.062869
  H      -8.278353     -2.150455      1.812779
  H      -7.929084     -2.504269      0.111347
  H      -6.236849     -3.366105      2.115994
  H      -6.508313     -4.361420      0.693323
  H      -6.406666     -3.735487      5.337101
  H      -7.300700     -2.975923      4.004675
  H      -3.807119    -10.561527      9.179138
  H      -2.230627    -10.483440      9.992204
  H      -2.313787    -10.526835      8.218777
  H      -3.327556     -8.222550     10.004727
  H      -1.838592     -8.185807      9.055532
  H      -3.163679     -8.503764      6.945835
  H      -4.663349     -8.520952      7.884478
  H      -4.388513     -6.307405      9.712752
  H      -5.671439     -6.327260      8.484078
  H      -3.756753     -4.104986      9.260213
  H      -5.452173     -4.000159      8.802925
  H      -4.868862     -4.495772      6.440875
  H      -4.110765     -2.999491      7.006485
  H      -1.763821     -2.835509      6.139367
  H      -1.570390     -3.596860      9.097737
  H      -2.492141     -2.235146      8.431364
  H      -0.486753     -1.077237      7.759601
  H       0.084626     -1.845108      9.243306
  H       1.547670     -3.236795      7.958898
  H       1.077027     -2.292751      6.545541
  H      -0.015518     -4.956874      7.496923
  H       0.172609     -4.378002      5.835200
  H      -2.061312     -5.646951      8.491060
  H      -1.791105     -6.623817      7.061497
  N      -4.589776     -2.811082      4.471479
  N      -4.988722     -1.636351      4.912129
  H      -4.254288     -0.928946      4.999889
  H      -5.651240     -1.669652      5.693276
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.536266472233
  N      -3.095754     -3.610863      2.150880
  C      -2.955397     -4.580823      1.053878
  C      -2.311652     -5.824531      1.621870
  N      -3.124516     -6.246901      2.786733
  C      -4.286418     -7.046438      2.354280
  C      -5.401088     -6.892591      3.359425
  N      -5.631008     -5.472922      3.670797
  Mo     -4.005343     -4.316810      3.784833
  N      -2.781370     -4.985742      5.213942
  C      -1.701918     -5.835688      4.685492
  C      -2.312488     -6.921970      3.824356
  H      -1.108083     -6.292779      5.484795
  H      -0.991708     -5.240126      4.086564
  H      -2.975959     -7.544525      4.439741
  H      -1.551069     -7.568578      3.356010
  H      -6.298016     -7.345487      2.914550
  H      -5.185234     -7.456508      4.286311
  H      -4.626689     -6.650345      1.387188
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  H      -2.373601     -4.172175      0.221591
  H      -3.943117     -4.820779      0.620506
  H      -1.299923     -5.580510      1.973001
  H      -2.240588     -6.644416      0.886901
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  C      -0.608913     -0.921655     -1.987966
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  N      -2.377515     -2.166645     -0.610402
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  C      -1.472512     -0.238700      3.270970
  C      -0.091238     -0.200029      3.938945
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  C      -1.715916     -2.042763      0.681424
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  C     -10.242511     -2.424119      6.557011
  C      -8.875378     -2.511287      5.883949
  N      -8.501356     -3.857472      5.470556
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  C      -7.647176     -6.068044      6.149630
  C      -7.841868     -6.253290      4.649215
  C      -7.096000     -5.149592      3.853606
  C      -7.694314     -5.011568      2.422484
  C      -9.210429     -4.690321      2.368469
  C      -9.385911     -3.866980      1.088210
  C      -8.141811     -2.973123      1.084665
  C      -7.016172     -3.910110      1.558605
  C      -7.280478     -3.846989      4.673891
  C      -2.808063    -10.129198      9.114351
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  N      -3.774476     -6.657783      7.680610
  C      -4.638337     -6.007904      8.667698
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  C      -4.103112     -4.091459      7.116350
  C      -2.725644     -4.656680      6.678013
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  C      -0.298750     -2.059555      8.247511
  C       0.683825     -2.895875      7.383886
  C      -0.143414     -4.081978      6.843244
  C      -2.516606     -5.944275      7.521946
  H       0.907465     -0.190446     -3.380477
  H      -0.265543     -1.308840     -4.106344
  H       1.012641     -1.930783     -3.042086
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  H      -0.007753     -0.681169     -1.096040
  H      -2.023237     -2.420221     -2.640458
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  H      -0.192728     -0.329733      5.030130
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  H      -0.324273     -3.295796      2.631642
  H      -0.911285     -2.793459      0.721104
  H      -1.219829     -1.057637      0.790604
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  H     -10.700625     -0.389929      5.911803
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  H     -10.238860     -2.993679      7.499311
  H     -10.985907     -2.904425      5.900330
  H      -8.105653     -2.075773      6.572058
  H      -8.883659     -1.877767      4.980886
  H      -9.330657     -4.992702      7.024257
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  H      -6.568741     -6.033772      6.371590
  H      -8.052457     -6.925006      6.705733
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  H      -7.542060     -5.985643      1.927865
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  H     -10.329738     -3.303781      1.066318
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  H      -7.932276     -2.512592      0.109011
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  H      -6.405678     -3.731029      5.339600
  H      -7.300777     -2.974168      4.006341
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  H      -2.243470    -10.490035      9.985199
  H      -2.321294    -10.529817      8.211446
  H      -3.338316     -8.228182      9.998978
  H      -1.846614     -8.190870      9.054116
  H      -3.166012     -8.503817      6.940054
  H      -4.668306     -8.521397      7.874406
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  H      -5.675941     -6.327744      8.475957
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  H      -1.565717     -3.608356      9.102984
  H      -2.488194     -2.243518      8.444069
  H      -0.483431     -1.082561      7.775519
  H       0.089767     -1.857811      9.254662
  H       1.551274     -3.242834      7.961265
  H       1.077879     -2.292537      6.552977
  H      -0.013051     -4.960920      7.494672
  H       0.173153     -4.375245      5.835119
  H      -2.065597     -5.650442      8.492871
  H      -1.792351     -6.625354      7.062647
  N      -4.585224     -2.808204      4.472799
  N      -4.983257     -1.632989      4.913042
  H      -4.248362     -0.925925      4.999652
  H      -5.644937     -1.665559      5.694926
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.536270924962
  N      -3.097582     -3.612063      2.150845
  C      -2.956503     -4.581613      1.053568
  C      -2.313067     -5.825534      1.621496
  N      -3.126536     -6.248260      2.785812
  C      -4.288268     -7.047587      2.352502
  C      -5.403292     -6.894229      3.357300
  N      -5.633158     -5.474689      3.669358
  Mo     -4.007688     -4.318507      3.784217
  N      -2.783868     -4.987496      5.213469
  C      -1.704598     -5.837771      4.685180
  C      -2.315165     -6.923761      3.823649
  H      -1.111213     -6.295170      5.484670
  H      -0.993954     -5.242369      4.086619
  H      -2.979119     -7.546125      4.438710
  H      -1.553797     -7.570578      3.355522
  H      -6.300080     -7.346833      2.911869
  H      -5.187780     -7.458647      4.283965
  H      -4.628181     -6.650997      1.385486
  H      -4.005280     -8.105093      2.210793
  H      -2.374151     -4.172589      0.221834
  H      -3.943924     -4.821417      0.619440
  H      -1.301503     -5.581648      1.973198
  H      -2.241653     -6.645186      0.886311
  C       0.312081     -1.094245     -3.191918
  C      -0.608649     -0.921152     -1.985545
  C      -1.441346     -2.187045     -1.731416
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  C      -4.513532     -1.479883      0.332176
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  C      -7.845768     -6.254304      4.645318
  C      -7.098053     -5.150727      3.851145
  C      -7.694738     -5.010477      2.419544
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  C      -8.139637     -2.969898      1.084135
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  C      -2.800651    -10.126547      9.119283
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  N      -3.772255     -6.657551      7.683288
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  C      -4.498996     -4.482382      8.541480
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  C      -2.726635     -4.656709      6.677032
  C      -1.608546     -3.603749      6.923201
  C      -1.605739     -2.868014      8.277048
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  C      -0.144710     -4.080417      6.842266
  C      -2.515177     -5.943299      7.521817
  H       0.908241     -0.190074     -3.377562
  H      -0.266012     -1.306552     -4.104364
  H       1.011714     -1.930856     -3.040940
  H      -1.279941     -0.063273     -2.150890
  H      -0.007101     -0.682195     -1.093468
  H      -2.024641     -2.417563     -2.639327
  H      -0.754265     -3.038771     -1.574325
  H      -3.171230     -0.177307     -0.744871
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  H      -5.362389     -0.789486      0.214067
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  H      -4.591087     -1.428758      2.501873
  H      -2.467310     -1.995709      4.033980
  H      -1.404925      0.216366      2.278072
  H      -2.230005      0.327584      3.832413
  H       0.441956      0.740660      3.772738
  H      -0.190772     -0.337753      5.033866
  H       0.912860     -1.205831      2.302552
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  H      -0.324048     -3.298621      2.629117
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  H     -11.618959     -0.922759      7.334474
  H     -10.237856     -2.994107      7.499202
  H     -10.985290     -2.902147      5.900540
  H      -8.103670     -2.078199      6.572228
  H      -8.881871     -1.877524      4.981505
  H      -9.333323     -4.993906      7.021416
  H      -7.744954     -4.288788      7.413513
  H      -6.572997     -6.038793      6.368511
  H      -8.058338     -6.927849      6.701024
  H      -7.548395     -7.260378      4.332962
  H      -8.913837     -6.163576      4.406792
  H      -7.542342     -5.983904      1.923693
  H      -9.829457     -5.596263      2.373191
  H      -9.499847     -4.090360      3.241692
  H      -9.371424     -4.522812      0.200807
  H     -10.327680     -3.299597      1.062443
  H      -8.278003     -2.151172      1.810255
  H      -7.928711     -2.507948      0.109451
  H      -6.236968     -3.366023      2.116393
  H      -6.507053     -4.363267      0.694825
  H      -6.406321     -3.733892      5.338089
  H      -7.300703     -2.975243      4.005341
  H      -3.809702    -10.563175      9.174628
  H      -2.234098    -10.485862      9.989488
  H      -2.315314    -10.527912      8.215939
  H      -3.330754     -8.224859     10.002533
  H      -1.840804     -8.187563      9.054908
  H      -3.163778     -8.503947      6.943617
  H      -4.664390     -8.521612      7.880722
  H      -4.390820     -6.309253      9.710790
  H      -5.672751     -6.328196      8.481126
  H      -3.758564     -4.106592      9.260265
  H      -5.453523     -4.001280      8.801415
  H      -4.868143     -4.495500      6.439681
  H      -4.110419     -2.999620      7.006843
  H      -1.763828     -2.834506      6.142621
  H      -1.569086     -3.600820      9.099577
  H      -2.491448     -2.238216      8.435915
  H      -0.486549     -1.078469      7.765779
  H       0.085716     -1.849340      9.247567
  H       1.548751     -3.237488      7.959304
  H       1.076203     -2.291406      6.547936
  H      -0.014495     -4.957499      7.496248
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  H      -2.062731     -5.648188      8.491666
  H      -1.791204     -6.624252      7.061824
  N      -4.588451     -2.810185      4.472133
  N      -4.987037     -1.635240      4.912583
  H      -4.252386     -0.928033      5.000076
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141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661808-YE2j/orca E -6346.536268728222
  N      -3.097411     -3.612207      2.150757
  C      -2.956090     -4.581795      1.053538
  C      -2.312740     -5.825693      1.621603
  N      -3.126422     -6.248399      2.785772
  C      -4.288084     -7.047729      2.352291
  C      -5.403260     -6.894365      3.356917
  N      -5.633125     -5.474826      3.669008
  Mo     -4.007747     -4.318593      3.783989
  N      -2.784081     -4.987555      5.213412
  C      -1.704754     -5.837845      4.685291
  C      -2.315246     -6.923874      3.823763
  H      -1.111465     -6.295191      5.484888
  H      -0.994043     -5.242478      4.086773
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  H      -1.553851     -7.570779      3.355807
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  H      -4.005072     -8.105236      2.210632
  H      -2.373616     -4.172752      0.221898
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  H      -1.301242     -5.581789      1.973484
  H      -2.241179     -6.645358      0.886449
  C       0.312390     -1.093198     -3.191615
  C      -0.608529     -0.920425     -1.985339
  C      -1.440982     -2.186522     -1.731447
  N      -2.378003     -2.165568     -0.609032
  C      -3.494291     -1.243328     -0.773209
  C      -4.513473     -1.480126      0.331965
  C      -3.862969     -1.274223      1.696985
  C      -2.641731     -2.191750      1.916204
  C      -1.829868     -1.750513      3.174394
  C      -1.472577     -0.242872      3.275986
  C      -0.090647     -0.205173      3.942653
  C       0.613780     -1.424873      3.340534
  C      -0.479717     -2.501828      3.368800
  C      -1.716076     -2.044079      0.682867
  C     -10.637731     -0.977382      6.843900
  C     -10.240700     -2.424403      6.558275
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  C      -2.802422    -10.125988      9.119902
  C      -2.863733     -8.600490      9.079600
  C      -3.644917     -8.100335      7.854759
  N      -3.772916     -6.656765      7.683698
  C      -4.635271     -6.006028      8.671544
  C      -4.498729     -4.481190      8.541615
  C      -4.103685     -4.091343      7.116734
  C      -2.726709     -4.656509      6.676917
  C      -1.608197     -3.603970      6.922872
  C      -1.604960     -2.868153      8.276677
  C      -0.300732     -2.054837      8.240245
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  C      -0.144577     -4.081269      6.841845
  C      -2.515582     -5.943053      7.521852
  H       0.908352     -0.188865     -3.377112
  H      -0.265541     -1.305568     -4.104149
  H       1.012208     -1.929650     -3.040622
  H      -1.279985     -0.062675     -2.150688
  H      -0.007144     -0.681426     -1.093165
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  H      -0.753740     -3.038120     -1.574387
  H      -3.171303     -0.177247     -0.744833
  H      -3.938965     -1.420170     -1.764845
  H      -5.362438     -0.789868      0.213824
  H      -4.910594     -2.502851      0.247812
  H      -3.526202     -0.226634      1.765479
  H      -4.591201     -1.429142      2.501678
  H      -2.467453     -1.995735      4.033890
  H      -1.405547      0.216509      2.277957
  H      -2.230502      0.327555      3.832374
  H       0.441399      0.741177      3.772420
  H      -0.191040     -0.337273      5.033649
  H       0.912509     -1.205329      2.302293
  H       1.519535     -1.721655      3.888167
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  H      -0.323960     -3.298417      2.629259
  H      -0.912412     -2.795878      0.721540
  H      -1.218728     -1.059744      0.793133
  H      -9.907123     -0.486428      7.505008
  H     -10.696678     -0.388960      5.915506
  H     -11.618520     -0.923734      7.335844
  H     -10.237270     -2.994971      7.499969
  H     -10.985127     -2.902989      5.901505
  H      -8.103416     -2.078824      6.572534
  H      -8.882011     -1.878060      4.982018
  H      -9.332881     -4.994754      7.021548
  H      -7.744507     -4.289603      7.413560
  H      -6.572570     -6.039362      6.368100
  H      -8.057802     -6.928549      6.700729
  H      -7.548296     -7.260708      4.332490
  H      -8.913717     -6.163933      4.406733
  H      -7.542723     -5.983975      1.923527
  H      -9.829691     -5.595956      2.373689
  H      -9.499669     -4.089777      3.241531
  H      -9.371485     -4.523445      0.200809
  H     -10.327696     -3.299849      1.061965
  H      -8.277969     -2.151254      1.809387
  H      -7.928680     -2.508651      0.108715
  H      -6.237167     -3.366009      2.116276
  H      -6.506806     -4.363573      0.694861
  H      -6.406206     -3.734208      5.337967
  H      -7.300900     -2.975510      4.005431
  H      -3.811639    -10.562187      9.175605
  H      -2.235770    -10.485404      9.990000
  H      -2.317509    -10.527690      8.216481
  H      -3.331507     -8.223951     10.003006
  H      -1.841777     -8.187420      9.055005
  H      -3.165396     -8.503502      6.944086
  H      -4.665795     -8.520422      7.881554
  H      -4.390675     -6.307805      9.711328
  H      -5.673043     -6.326688      8.482093
  H      -3.758099     -4.105420      9.260210
  H      -5.453091     -3.999756      8.801542
  H      -4.868206     -4.494742      6.439907
  H      -4.109956     -2.998936      7.006542
  H      -1.763247     -2.834739      6.142235
  H      -1.568639     -3.600946      9.099233
  H      -2.490359     -2.237924      8.435555
  H      -0.484924     -1.079050      7.765578
  H       0.087136     -1.850514      9.247127
  H       1.549513     -3.238824      7.958309
  H       1.076772     -2.292679      6.547060
  H      -0.014683     -4.958296      7.495971
  H       0.172706     -4.377483      5.834819
  H      -2.062820     -5.647979      8.491564
  H      -1.791987     -6.624360      7.061784
  N      -4.588660     -2.810240      4.471747
  N      -4.987266     -1.635272      4.912102
  H      -4.252546     -0.928183      5.000012
  H      -5.650007     -1.668246      5.693077
