124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.193437654139
  N      -3.482649     -3.499769      2.186671
  C      -3.045443     -4.359944      1.109315
  C      -2.673534     -5.739887      1.660110
  N      -3.601817     -6.133627      2.712781
  C      -4.869961     -6.599507      2.161272
  C      -5.987176     -6.410364      3.188429
  N      -5.835099     -5.116962      3.815526
  Mo     -4.012280     -4.411469      3.844027
  N      -2.751740     -5.214846      5.128152
  C      -2.085424     -6.392415      4.615717
  C      -3.013825     -7.106550      3.626797
  H      -1.812055     -7.102546      5.407470
  H      -1.145020     -6.125342      4.103197
  H      -3.830775     -7.550305      4.201936
  H      -2.483260     -7.903644      3.081947
  H      -6.949502     -6.506451      2.664244
  H      -5.952582     -7.224567      3.937772
  H      -5.101117     -5.965150      1.301650
  H      -4.802466     -7.646807      1.826932
  H      -2.160647     -3.961457      0.591019
  H      -3.839009     -4.466908      0.342473
  H      -1.682586     -5.662049      2.110210
  H      -2.638213     -6.488899      0.852964
  C      -3.588777     -1.651123      0.482101
  C      -3.382080     -2.087839      1.940397
  C      -2.046902     -1.480238      2.498197
  C      -0.832248     -2.206823      2.026076
  C      -0.422909     -3.357226      2.693461
  C       0.673762     -4.074535      2.251593
  C       1.400543     -3.657071      1.144600
  C       2.621383     -4.409818      0.679808
  C       3.863374     -3.601001      0.953789
  C       4.635764     -3.094018     -0.082074
  C       5.761536     -2.332418      0.183082
  C       6.127351     -2.065691      1.490856
  C       5.361970     -2.565903      2.531867
  C       4.238855     -3.326589      2.264158
  C       1.000905     -2.499393      0.487578
  C      -0.100705     -1.785662      0.920385
  C      -7.881049     -5.410842      5.216226
  C      -7.055997     -4.523559      4.270211
  C      -7.944535     -4.028702      3.083699
  C      -8.882548     -2.952014      3.522356
  C     -10.209579     -3.223231      3.837953
  C     -11.051104     -2.223766      4.288363
  C     -10.592306     -0.920610      4.439993
  C     -11.521457      0.154802      4.943539
  C     -12.048509     -0.194452      6.310795
  C     -13.396275     -0.451914      6.520950
  C     -13.863243     -0.789736      7.780295
  C     -12.985095     -0.876632      8.846466
  C     -11.637528     -0.623957      8.646394
  C     -11.174139     -0.286447      7.388096
  C      -9.268490     -0.645633      4.124606
  C      -8.428932     -1.645925      3.670683
  C      -3.179797     -6.045047      7.429151
  C      -2.581394     -4.949409      6.526728
  C      -1.125307     -4.573013      6.967178
  C      -0.104441     -5.668060      6.951615
  C      -0.037567     -6.613875      7.971330
  C       0.901968     -7.626739      7.942592
  C       1.819703     -7.719957      6.903503
  C       2.850420     -8.820004      6.898489
  C       3.805182     -8.647055      8.051447
  C       3.844407     -9.558136      9.097985
  C       4.713271     -9.376320     10.160949
  C       5.553535     -8.277091     10.190977
  C       5.519921     -7.360647      9.152299
  C       4.651522     -7.544595      8.092213
  C       1.783666     -6.754877      5.906567
  C       0.839204     -5.745496      5.933639
  H      -4.501271     -2.093031      0.086477
  H      -2.754515     -1.948745     -0.147786
  H      -3.685298     -0.568136      0.435205
  H      -4.184695     -1.611785      2.526126
  H      -2.001085     -0.426786      2.215531
  H      -2.096526     -1.557405      3.587430
  H      -0.995772     -3.690118      3.552372
  H       0.973871     -4.975566      2.771105
  H       2.545871     -4.612416     -0.391251
  H       2.683491     -5.365274      1.206781
  H       4.357844     -3.298353     -1.107178
  H       6.354073     -1.946274     -0.634342
  H       7.005487     -1.471378      1.698834
  H       5.642263     -2.361902      3.555662
  H       3.641349     -3.710397      3.078964
  H       1.562497     -2.154582     -0.369965
  H      -0.394568     -0.887203      0.394698
  H      -7.251541     -5.758478      6.033575
  H      -8.710012     -4.840915      5.630335
  H      -8.282389     -6.277554      4.695377
  H      -6.764322     -3.628181      4.833485
  H      -7.261000     -3.644557      2.320554
  H      -8.503918     -4.867399      2.665855
  H     -10.589767     -4.229241      3.724549
  H     -12.079721     -2.455152      4.528490
  H     -10.985173      1.105827      4.989753
  H     -12.357381      0.269239      4.248449
  H     -14.089714     -0.385532      5.693506
  H     -14.915854     -0.985963      7.928455
  H     -13.348556     -1.140112      9.829358
  H     -10.946478     -0.691112      9.474725
  H     -10.121845     -0.093848      7.233583
  H      -8.891974      0.363175      4.228634
  H      -7.403791     -1.414394      3.413954
  H      -4.204796     -6.234291      7.111850
  H      -2.620083     -6.974485      7.363323
  H      -3.188222     -5.718881      8.467108
  H      -3.169506     -4.038990      6.716483
  H      -0.794778     -3.766615      6.307152
  H      -1.199458     -4.175136      7.982892
  H      -0.721889     -6.551673      8.805052
  H       0.932892     -8.351947      8.744218
  H       3.405217     -8.795545      5.957320
  H       2.353073     -9.789777      6.978660
  H       3.192969    -10.421448      9.081739
  H       4.733510    -10.095446     10.967701
  H       6.232612     -8.134461     11.019201
  H       6.173244     -6.499765      9.169646
  H       4.624863     -6.825818      7.285323
  H       2.505039     -6.792207      5.100818
  H       0.834586     -4.995961      5.154984
  N      -4.429977     -2.663268      4.986927
  H      -4.629805     -1.826922      5.533695
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.239672234626
  N      -3.486036     -3.503500      2.181521
  C      -3.044845     -4.358576      1.086071
  C      -2.676610     -5.738743      1.620915
  N      -3.623856     -6.141773      2.677195
  C      -4.906859     -6.603036      2.110239
  C      -6.017636     -6.421048      3.139977
  N      -5.858859     -5.123648      3.786096
  Mo     -4.040252     -4.406950      3.837216
  N      -2.781975     -5.244923      5.102417
  C      -2.107479     -6.431624      4.581341
  C      -3.034357     -7.137837      3.593057
  H      -1.837441     -7.146053      5.370913
  H      -1.163265     -6.161873      4.076992
  H      -3.856126     -7.587327      4.163649
  H      -2.507208     -7.931742      3.039229
  H      -6.982062     -6.507140      2.616197
  H      -5.988342     -7.240811      3.882756
  H      -5.134994     -5.959571      1.252008
  H      -4.838779     -7.647153      1.764990
  H      -2.156315     -3.955935      0.577210
  H      -3.835410     -4.448933      0.315159
  H      -1.681465     -5.669537      2.075965
  H      -2.641176     -6.483249      0.809274
  C      -3.578138     -1.639654      0.492997
  C      -3.374170     -2.073621      1.951630
  C      -2.035579     -1.480487      2.521771
  C      -0.811488     -2.208391      2.050538
  C      -0.393302     -3.365373      2.716943
  C       0.705966     -4.087838      2.266455
  C       1.432653     -3.669066      1.152248
  C       2.651166     -4.431473      0.684531
  C       3.915748     -3.643476      0.950978
  C       4.694525     -3.150808     -0.096783
  C       5.843694     -2.406280      0.159525
  C       6.227039     -2.143187      1.470844
  C       5.455638     -2.629806      2.524355
  C       4.309464     -3.372683      2.265034
  C       1.030080     -2.501687      0.497950
  C      -0.075878     -1.783796      0.938829
  C      -7.904600     -5.418551      5.192633
  C      -7.087520     -4.517687      4.254488
  C      -7.969482     -4.001268      3.071780
  C      -8.908713     -2.922762      3.523319
  C     -10.244617     -3.196878      3.831313
  C     -11.090716     -2.197426      4.295449
  C     -10.628889     -0.889999      4.468810
  C     -11.559717      0.184742      4.986601
  C     -12.103965     -0.168318      6.352917
  C     -13.462962     -0.417023      6.549535
  C     -13.949269     -0.759934      7.809296
  C     -13.078894     -0.860135      8.890099
  C     -11.719621     -0.615529      8.704098
  C     -11.237736     -0.273574      7.445568
  C      -9.296107     -0.612567      4.159805
  C      -8.450715     -1.613252      3.692538
  C      -3.237509     -6.084586      7.398456
  C      -2.624268     -4.980270      6.519004
  C      -1.172579     -4.597060      6.966374
  C      -0.124981     -5.675984      6.955414
  C      -0.043737     -6.632959      7.974446
  C       0.924490     -7.629266      7.946342
  C       1.858059     -7.696245      6.908349
  C       2.919847     -8.773753      6.903312
  C       3.876411     -8.597560      8.062552
  C       3.933993     -9.526431      9.102410
  C       4.804880     -9.342082     10.174057
  C       5.629359     -8.222266     10.218955
  C       5.577989     -7.287921      9.186402
  C       4.707591     -7.474690      8.118664
  C       1.805517     -6.720328      5.912408
  C       0.832976     -5.726569      5.940165
  H      -4.498301     -2.076043      0.089630
  H      -2.740471     -1.940405     -0.143496
  H      -3.668457     -0.550696      0.451255
  H      -4.174668     -1.596437      2.537438
  H      -1.989532     -0.421688      2.242077
  H      -2.091962     -1.558734      3.615134
  H      -0.959896     -3.702669      3.584374
  H       1.010317     -4.995815      2.785616
  H       2.569515     -4.635927     -0.390440
  H       2.698220     -5.392623      1.213107
  H       4.402137     -3.353545     -1.125899
  H       6.441022     -2.030923     -0.668595
  H       7.123963     -1.562153      1.672412
  H       5.749656     -2.428756      3.552332
  H       3.706868     -3.745709      3.091598
  H       1.592708     -2.152320     -0.366011
  H      -0.373037     -0.878460      0.412185
  H      -7.270783     -5.780140      6.009909
  H      -8.735052     -4.848779      5.618278
  H      -8.313599     -6.284128      4.660714
  H      -6.790633     -3.629255      4.828728
  H      -7.281678     -3.608361      2.310447
  H      -8.534180     -4.835741      2.637994
  H     -10.628355     -4.207526      3.701001
  H     -12.127125     -2.432955      4.530358
  H     -11.016569      1.136897      5.042696
  H     -12.394769      0.312782      4.285410
  H     -14.150825     -0.339510      5.709010
  H     -15.011844     -0.949314      7.945893
  H     -13.457253     -1.127308      9.874129
  H     -11.033256     -0.692430      9.544764
  H     -10.174598     -0.087524      7.302826
  H      -8.916739      0.400861      4.280556
  H      -7.416724     -1.377304      3.442464
  H      -4.265476     -6.271951      7.067870
  H      -2.676323     -7.021286      7.333448
  H      -3.257365     -5.765118      8.444362
  H      -3.213941     -4.071222      6.709223
  H      -0.846287     -3.778285      6.311701
  H      -1.264960     -4.201580      7.986267
  H      -0.739911     -6.591474      8.809280
  H       0.966729     -8.362481      8.749874
  H       3.477249     -8.728898      5.958839
  H       2.443124     -9.759956      6.971984
  H       3.294034    -10.406989      9.073501
  H       4.838902    -10.076461     10.975994
  H       6.310660     -8.077404     11.054145
  H       6.219813     -6.409958      9.214736
  H       4.667540     -6.740098      7.316170
  H       2.538880     -6.735400      5.107219
  H       0.817830     -4.965475      5.162793
  N      -4.437508     -2.763504      4.931426
  H      -4.639456     -1.927020      5.488653
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.270060158217
  N      -3.477983     -3.485610      2.190126
  C      -3.032142     -4.350270      1.078124
  C      -2.667625     -5.734467      1.608168
  N      -3.631290     -6.139396      2.677637
  C      -4.932627     -6.604669      2.101124
  C      -6.042351     -6.418629      3.135354
  N      -5.876908     -5.105428      3.793521
  Mo     -4.055560     -4.368154      3.862794
  N      -2.789823     -5.238557      5.115498
  C      -2.106524     -6.445232      4.591680
  C      -3.034999     -7.153809      3.603372
  H      -1.838538     -7.158143      5.383744
  H      -1.160033     -6.174735      4.092306
  H      -3.860225     -7.603757      4.172524
  H      -2.510944     -7.948440      3.047334
  H      -7.008404     -6.499909      2.612828
  H      -6.017307     -7.236763      3.879245
  H      -5.158040     -5.959744      1.240656
  H      -4.864896     -7.648357      1.754219
  H      -2.140717     -3.948700      0.573368
  H      -3.821898     -4.429711      0.306369
  H      -1.670159     -5.670564      2.065675
  H      -2.633757     -6.480080      0.797438
  C      -3.551366     -1.625255      0.487484
  C      -3.350332     -2.040386      1.950710
  C      -2.007303     -1.456832      2.520026
  C      -0.781060     -2.197051      2.056411
  C      -0.360474     -3.354666      2.731314
  C       0.739405     -4.087381      2.281345
  C       1.468004     -3.679219      1.158742
  C       2.683280     -4.454839      0.697027
  C       3.964197     -3.682144      0.950898
  C       4.748276     -3.211482     -0.109841
  C       5.915281     -2.479187      0.133167
  C       6.311223     -2.206783      1.444459
  C       5.534497     -2.671751      2.511399
  C       4.370922     -3.402009      2.264931
  C       1.065776     -2.510091      0.495875
  C      -0.041443     -1.782707      0.936182
  C      -7.932045     -5.408024      5.197260
  C      -7.123569     -4.495929      4.265198
  C      -7.998134     -3.976657      3.079518
  C      -8.947884     -2.901622      3.530634
  C     -10.289463     -3.186085      3.828239
  C     -11.148427     -2.190648      4.293056
  C     -10.694970     -0.876057      4.477622
  C     -11.636577      0.193716      4.994954
  C     -12.197355     -0.158589      6.358705
  C     -13.563564     -0.408933      6.539521
  C     -14.068339     -0.752049      7.798557
  C     -13.208855     -0.850586      8.894865
  C     -11.841860     -0.604044      8.724969
  C     -11.342293     -0.262231      7.467326
  C      -9.356370     -0.588843      4.178511
  C      -8.497148     -1.585808      3.710575
  C      -3.251808     -6.086623      7.414585
  C      -2.629670     -4.977497      6.550637
  C      -1.177710     -4.599299      6.993061
  C      -0.120571     -5.674254      6.973598
  C      -0.027956     -6.643506      7.987699
  C       0.952476     -7.635184      7.947766
  C       1.887815     -7.686442      6.902382
  C       2.962048     -8.755516      6.883144
  C       3.930792     -8.590601      8.038764
  C       4.002848     -9.537721      9.068204
  C       4.886071     -9.364411     10.139373
  C       5.708741     -8.237124     10.193773
  C       5.643173     -7.284273      9.171204
  C       4.760600     -7.460426      8.104700
  C       1.822673     -6.698448      5.911781
  C       0.837905     -5.708960      5.952101
  H      -4.478335     -2.057707      0.084719
  H      -2.714515     -1.939995     -0.150467
  H      -3.631929     -0.532755      0.435852
  H      -4.146492     -1.551110      2.530850
  H      -1.955748     -0.398356      2.229823
  H      -2.067192     -1.523188      3.616533
  H      -0.923624     -3.687400      3.606182
  H       1.044049     -4.995815      2.807398
  H       2.597720     -4.669859     -0.378340
  H       2.718167     -5.413970      1.236066
  H       4.445499     -3.422220     -1.138659
  H       6.516039     -2.121246     -0.705184
  H       7.221419     -1.635799      1.635865
  H       5.838004     -2.463607      3.539336
  H       3.764719     -3.757622      3.102353
  H       1.629386     -2.166647     -0.374795
  H      -0.337856     -0.876997      0.401610
  H      -7.296963     -5.770864      6.018239
  H      -8.769698     -4.843612      5.624537
  H      -8.336608     -6.277872      4.660302
  H      -6.833511     -3.607935      4.844468
  H      -7.306886     -3.575995      2.321736
  H      -8.558099     -4.813447      2.635811
  H     -10.667109     -4.202310      3.689055
  H     -12.188751     -2.435285      4.519855
  H     -11.095202      1.149773      5.056343
  H     -12.467995      0.321586      4.285184
  H     -14.242374     -0.332353      5.686398
  H     -15.136292     -0.942519      7.921848
  H     -13.600972     -1.117550      9.877871
  H     -11.163657     -0.679255      9.577473
  H     -10.273174     -0.074944      7.338033
  H      -8.983580      0.430169      4.307997
  H      -7.458743     -1.340334      3.469151
  H      -4.284110     -6.267261      7.081920
  H      -2.695198     -7.030375      7.343453
  H      -3.270928     -5.775114      8.466553
  H      -3.214068     -4.067285      6.748331
  H      -0.853511     -3.773250      6.341996
  H      -1.272636     -4.208391      8.017425
  H      -0.724553     -6.614945      8.828253
  H       1.003565     -8.377147      8.748195
  H       3.513058     -8.695358      5.932565
  H       2.492908     -9.748933      6.943343
  H       3.364206    -10.423946      9.030939
  H       4.930807    -10.113222     10.932653
  H       6.399329     -8.100745     11.027846
  H       6.283334     -6.400516      9.206563
  H       4.710021     -6.710991      7.310675
  H       2.556448     -6.700172      5.101465
  H       0.813836     -4.937603      5.179471
  N      -4.429278     -2.821197      4.894453
  H      -4.631407     -1.982868      5.454107
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.288934930139
  N      -3.473084     -3.485721      2.214553
  C      -3.026541     -4.347151      1.102708
  C      -2.668087     -5.728191      1.627549
  N      -3.639183     -6.133769      2.688200
  C      -4.938838     -6.593603      2.105776
  C      -6.044555     -6.410570      3.137418
  N      -5.882532     -5.100757      3.799300
  Mo     -4.072826     -4.344380      3.888296
  N      -2.808101     -5.237503      5.119328
  C      -2.124102     -6.442068      4.596347
  C      -3.047842     -7.150523      3.613125
  H      -1.857768     -7.149803      5.393262
  H      -1.176745     -6.166099      4.104351
  H      -3.876970     -7.601826      4.175879
  H      -2.525182     -7.942642      3.053338
  H      -7.011645     -6.485574      2.616539
  H      -6.023149     -7.226317      3.881918
  H      -5.156409     -5.946735      1.244455
  H      -4.867470     -7.635771      1.756729
  H      -2.131425     -3.941818      0.608569
  H      -3.812677     -4.413905      0.328453
  H      -1.674718     -5.671993      2.094183
  H      -2.632691     -6.474374      0.818141
  C      -3.531522     -1.614679      0.527578
  C      -3.334978     -2.034613      1.987486
  C      -1.991108     -1.478212      2.569268
  C      -0.766932     -2.222816      2.102333
  C      -0.351193     -3.391433      2.762341
  C       0.744738     -4.126153      2.301584
  C       1.476981     -3.708987      1.182811
  C       2.687868     -4.487590      0.712687
  C       3.980830     -3.736643      0.973315
  C       4.769552     -3.265441     -0.084743
  C       5.949027     -2.552982      0.163289
  C       6.352921     -2.301684      1.477262
  C       5.571559     -2.767762      2.541884
  C       4.395689     -3.477724      2.290136
  C       1.080503     -2.527771      0.536093
  C      -0.023074     -1.799701      0.986657
  C      -7.932773     -5.406767      5.200278
  C      -7.132305     -4.487713      4.273191
  C      -7.996262     -3.964826      3.086288
  C      -8.951762     -2.891468      3.534875
  C     -10.295665     -3.180713      3.821558
  C     -11.161327     -2.188921      4.284107
  C     -10.713057     -0.872632      4.476751
  C     -11.659830      0.194462      4.990426
  C     -12.236520     -0.152837      6.349281
  C     -13.606206     -0.399322      6.514272
  C     -14.128180     -0.737861      7.768730
  C     -13.282274     -0.835318      8.876687
  C     -11.911552     -0.592189      8.722843
  C     -11.395297     -0.255361      7.469781
  C      -9.372211     -0.581236      4.188059
  C      -8.505449     -1.574678      3.722946
  C      -3.275015     -6.093929      7.408391
  C      -2.653037     -4.976871      6.560821
  C      -1.206871     -4.592449      6.997010
  C      -0.137763     -5.656065      6.966104
  C      -0.029233     -6.636821      7.968747
  C       0.965275     -7.614868      7.913448
  C       1.898394     -7.641968      6.863286
  C       2.989027     -8.693896      6.826542
  C       3.967729     -8.535897      7.975464
  C       4.060942     -9.499455      8.988827
  C       4.953299     -9.333811     10.055078
  C       5.764278     -8.197614     10.120252
  C       5.677844     -7.228191      9.113311
  C       4.786151     -7.396952      8.052224
  C       1.815112     -6.643308      5.883677
  C       0.816999     -5.666704      5.940061
  H      -4.461969     -2.035393      0.118267
  H      -2.696738     -1.930280     -0.114223
  H      -3.602822     -0.519944      0.483152
  H      -4.129271     -1.545999      2.569545
  H      -1.929241     -0.416195      2.290718
  H      -2.057400     -1.552778      3.665560
  H      -0.911943     -3.734065      3.636071
  H       1.045549     -5.043283      2.816127
  H       2.601151     -4.690077     -0.365859
  H       2.711021     -5.454917      1.238995
  H       4.459851     -3.460612     -1.115310
  H       6.552999     -2.194476     -0.673270
  H       7.272678     -1.746519      1.672832
  H       5.881192     -2.576310      3.571871
  H       3.786241     -3.833795      3.126077
  H       1.646310     -2.174645     -0.330167
  H      -0.314208     -0.884724      0.463565
  H      -7.298162     -5.771733      6.021739
  H      -8.773413     -4.846182      5.630010
  H      -8.336914     -6.276739      4.661113
  H      -6.841307     -3.602412      4.855275
  H      -7.302574     -3.560672      2.331900
  H      -8.553496     -4.800315      2.634575
  H     -10.669197     -4.198233      3.675476
  H     -12.203085     -2.438052      4.502863
  H     -11.118542      1.151318      5.054365
  H     -12.485780      0.324452      4.273486
  H     -14.273777     -0.322886      5.651418
  H     -15.198716     -0.925142      7.878963
  H     -13.687393     -1.098308      9.856134
  H     -11.243758     -0.665932      9.584424
  H     -10.323351     -0.070933      7.353739
  H      -9.004000      0.439371      4.324002
  H      -7.465387     -1.323943      3.490811
  H      -4.306933     -6.277224      7.073753
  H      -2.715334     -7.036990      7.334200
  H      -3.297640     -5.790510      8.464054
  H      -3.240097     -4.069622      6.760078
  H      -0.890601     -3.757858      6.351883
  H      -1.305363     -4.206459      8.024197
  H      -0.723782     -6.627399      8.812623
  H       1.030105     -8.364935      8.706278
  H       3.530575     -8.613906      5.871128
  H       2.535273     -9.695899      6.875819
  H       3.431314    -10.392521      8.941912
  H       5.014193    -10.095754     10.835486
  H       6.461951     -8.067112     10.950140
  H       6.308899     -6.337529      9.156789
  H       4.719586     -6.634312      7.270988
  H       2.546603     -6.625630      5.070490
  H       0.780042     -4.885016      5.177165
  N      -4.425216     -2.914446      4.843529
  H      -4.630684     -2.078993      5.402691
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.293283316696
  N      -3.436145     -3.482143      2.297211
  C      -3.002262     -4.342054      1.188914
  C      -2.675709     -5.725552      1.706479
  N      -3.671968     -6.116564      2.738160
  C      -4.960797     -6.543954      2.127084
  C      -6.071744     -6.356359      3.141133
  N      -5.906693     -5.059219      3.810618
  Mo     -4.103432     -4.306651      3.956362
  N      -2.874626     -5.254672      5.173235
  C      -2.202217     -6.456989      4.651011
  C      -3.120241     -7.146416      3.661262
  H      -1.955414     -7.164879      5.454076
  H      -1.243963     -6.187667      4.177477
  H      -3.966298     -7.590269      4.205022
  H      -2.603588     -7.940800      3.097996
  H      -7.035383     -6.409518      2.610842
  H      -6.073828     -7.174579      3.882888
  H      -5.148169     -5.888093      1.265029
  H      -4.895392     -7.584774      1.771079
  H      -2.093628     -3.944762      0.712988
  H      -3.781577     -4.380167      0.406372
  H      -1.690421     -5.697790      2.192068
  H      -2.643411     -6.469429      0.894044
  C      -3.432376     -1.604944      0.630074
  C      -3.252928     -2.031610      2.088472
  C      -1.896441     -1.527628      2.682893
  C      -0.682315     -2.288697      2.216326
  C      -0.272907     -3.451978      2.887093
  C       0.799389     -4.214060      2.417535
  C       1.521434     -3.825171      1.282056
  C       2.710508     -4.632033      0.804428
  C       4.027436     -3.918989      1.050643
  C       4.818790     -3.474167     -0.016227
  C       6.022243     -2.798952      0.217848
  C       6.448620     -2.560344      1.526552
  C       5.665513     -3.001451      2.599986
  C       4.465094     -3.673039      2.362102
  C       1.139441     -2.641455      0.631163
  C       0.055487     -1.889448      1.088418
  C      -7.964578     -5.366583      5.186636
  C      -7.154875     -4.437774      4.280360
  C      -7.995666     -3.898388      3.087753
  C      -8.971490     -2.840781      3.533351
  C     -10.318531     -3.147212      3.783180
  C     -11.203742     -2.172401      4.243390
  C     -10.773672     -0.855322      4.467058
  C     -11.741422      0.195496      4.974352
  C     -12.349574     -0.166816      6.315308
  C     -13.720981     -0.423269      6.442818
  C     -14.273271     -0.773955      7.680303
  C     -13.456547     -0.872285      8.809281
  C     -12.084599     -0.617506      8.693423
  C     -11.537992     -0.269970      7.456883
  C      -9.430133     -0.546734      4.213243
  C      -8.542665     -1.523847      3.753775
  C      -3.321259     -6.146688      7.444969
  C      -2.726210     -5.002117      6.618660
  C      -1.288610     -4.589284      7.046506
  C      -0.179449     -5.607401      6.948859
  C      -0.028443     -6.646858      7.883830
  C       1.005963     -7.575896      7.764170
  C       1.934148     -7.497570      6.712629
  C       3.072718     -8.492385      6.609923
  C       4.059230     -8.359608      7.755279
  C       4.209113     -9.377450      8.706211
  C       5.108185     -9.237433      9.769869
  C       5.870230     -8.073272      9.894352
  C       5.728314     -7.050256      8.949117
  C       4.829369     -7.193343      7.891065
  C       1.803060     -6.444847      5.797654
  C       0.768464     -5.514309      5.920749
  H      -4.374887     -1.992346      0.214339
  H      -2.605082     -1.940365     -0.012299
  H      -3.468739     -0.507451      0.589261
  H      -4.037664     -1.528636      2.671122
  H      -1.808146     -0.463438      2.416523
  H      -1.969513     -1.603588      3.779199
  H      -0.815228     -3.767724      3.782919
  H       1.093556     -5.128955      2.941516
  H       2.610089     -4.838573     -0.272704
  H       2.711459     -5.600646      1.329983
  H       4.491339     -3.661760     -1.043259
  H       6.628184     -2.460489     -0.626230
  H       7.388202     -2.034574      1.711534
  H       5.993371     -2.820427      3.626734
  H       3.853840     -4.008968      3.205852
  H       1.702427     -2.304335     -0.243942
  H      -0.226199     -0.973960      0.559941
  H      -7.343279     -5.740904      6.014664
  H      -8.811882     -4.810233      5.611044
  H      -8.365941     -6.229903      4.633796
  H      -6.859157     -3.562607      4.875213
  H      -7.293024     -3.476758      2.350940
  H      -8.537927     -4.728862      2.608072
  H     -10.678433     -4.166021      3.610482
  H     -12.247567     -2.436237      4.436303
  H     -11.211181      1.157732      5.057144
  H     -12.551885      0.330604      4.240010
  H     -14.365996     -0.344044      5.562560
  H     -15.345606     -0.968660      7.760957
  H     -13.885675     -1.143573      9.776698
  H     -11.439354     -0.689345      9.572790
  H     -10.464209     -0.076479      7.370883
  H      -9.076304      0.476093      4.373059
  H      -7.499476     -1.258023      3.551425
  H      -4.352550     -6.346448      7.116672
  H      -2.742047     -7.077042      7.354692
  H      -3.341947     -5.863734      8.507317
  H      -3.332461     -4.109815      6.827243
  H      -1.012345     -3.712555      6.439222
  H      -1.384605     -4.248483      8.090795
  H      -0.719866     -6.721124      8.727825
  H       1.108679     -8.368934      8.510612
  H       3.597140     -8.334824      5.653968
  H       2.668252     -9.517037      6.601614
  H       3.618161    -10.293447      8.610897
  H       5.213473    -10.042483     10.501419
  H       6.574102     -7.962703     10.722541
  H       6.322556     -6.137357      9.038319
  H       4.719081     -6.387986      7.158339
  H       2.531379     -6.343790      4.986885
  H       0.700544     -4.682833      5.213349
  N      -4.453039     -2.905947      4.892712
  H      -4.661564     -2.070613      5.452540
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.296062291313
  N      -3.367053     -3.456160      2.310639
  C      -2.943848     -4.330710      1.219222
  C      -2.646781     -5.708891      1.753507
  N      -3.670277     -6.070005      2.759470
  C      -4.948757     -6.468126      2.125511
  C      -6.062813     -6.263649      3.123960
  N      -5.890291     -4.970900      3.784281
  Mo     -4.094666     -4.217227      3.968537
  N      -2.903695     -5.203214      5.183749
  C      -2.247973     -6.416188      4.685265
  C      -3.164512     -7.099015      3.699114
  H      -2.021407     -7.109359      5.506762
  H      -1.278088     -6.168073      4.224170
  H      -4.028255     -7.522138      4.231129
  H      -2.657573     -7.908196      3.146661
  H      -7.025973     -6.302282      2.590960
  H      -6.083934     -7.076209      3.871772
  H      -5.106505     -5.813179      1.257147
  H      -4.893075     -7.511605      1.772919
  H      -2.024693     -3.945382      0.752978
  H      -3.716517     -4.357423      0.429895
  H      -1.671356     -5.699338      2.258128
  H      -2.614238     -6.463013      0.949317
  C      -3.338288     -1.595927      0.629152
  C      -3.157346     -2.007721      2.090829
  C      -1.790624     -1.537194      2.674729
  C      -0.594234     -2.324581      2.211737
  C      -0.200338     -3.477295      2.905138
  C       0.852423     -4.270564      2.446312
  C       1.570178     -3.923661      1.294880
  C       2.745525     -4.757588      0.831588
  C       4.077060     -4.071673      1.072320
  C       4.879127     -3.656258      0.002431
  C       6.097465     -3.007970      0.230975
  C       6.528890     -2.768302      1.537072
  C       5.735646     -3.180870      2.613501
  C       4.519863     -3.824613      2.381086
  C       1.202947     -2.749465      0.619134
  C       0.137340     -1.967506      1.066575
  C      -7.935613     -5.280892      5.168631
  C      -7.134013     -4.344329      4.264861
  C      -7.976151     -3.800903      3.078827
  C      -8.987309     -2.782459      3.538346
  C     -10.325719     -3.135415      3.768811
  C     -11.242657     -2.201192      4.248337
  C     -10.855150     -0.878272      4.508052
  C     -11.855947      0.128683      5.037144
  C     -12.458122     -0.277590      6.367401
  C     -13.821060     -0.577774      6.483066
  C     -14.367909     -0.967807      7.710266
  C     -13.554407     -1.061062      8.841190
  C     -12.191273     -0.761559      8.737521
  C     -11.649843     -0.375917      7.510885
  C      -9.521096     -0.522511      4.270208
  C      -8.600795     -1.459868      3.794821
  C      -3.345553     -6.048931      7.472878
  C      -2.753252     -4.919276      6.626542
  C      -1.314548     -4.503063      7.038468
  C      -0.202973     -5.516855      6.922363
  C      -0.064364     -6.585219      7.824760
  C       0.969238     -7.511353      7.687494
  C       1.906285     -7.404907      6.647647
  C       3.046759     -8.394635      6.528855
  C       4.034351     -8.287779      7.674992
  C       4.184493     -9.327190      8.601268
  C       5.085507     -9.213642      9.665345
  C       5.850244     -8.055036      9.814417
  C       5.709215     -7.011091      8.893201
  C       4.807576     -7.127504      7.835076
  C       1.784333     -6.327070      5.762275
  C       0.752768     -5.396825      5.904672
  H      -4.293011     -1.963209      0.223994
  H      -2.523696     -1.952942     -0.017270
  H      -3.349167     -0.497882      0.575071
  H      -3.930298     -1.489089      2.674356
  H      -1.679565     -0.475316      2.403723
  H      -1.862190     -1.596305      3.772252
  H      -0.732324     -3.755744      3.818988
  H       1.138837     -5.172491      2.996695
  H       2.644876     -4.979464     -0.242634
  H       2.725391     -5.721644      1.365425
  H       4.547428     -3.846486     -1.022658
  H       6.711595     -2.692088     -0.615818
  H       7.480786     -2.263859      1.717929
  H       6.067869     -2.999405      3.638679
  H       3.900153     -4.136806      3.227694
  H       1.768128     -2.439436     -0.264490
  H      -0.129541     -1.057359      0.521582
  H      -7.314089     -5.653411      5.996977
  H      -8.787337     -4.731910      5.594832
  H      -8.336049     -6.143522      4.614456
  H      -6.829603     -3.474833      4.862583
  H      -7.282940     -3.345871      2.353186
  H      -8.492888     -4.633765      2.575281
  H     -10.652567     -4.160174      3.568195
  H     -12.278078     -2.503071      4.430383
  H     -11.357634      1.106351      5.138339
  H     -12.668194      0.259089      4.303518
  H     -14.463497     -0.501085      5.600795
  H     -15.434148     -1.196274      7.781514
  H     -13.979584     -1.362216      9.801398
  H     -11.548891     -0.826964      9.619374
  H     -10.582236     -0.147747      7.434453
  H      -9.200706      0.506548      4.457903
  H      -7.564509     -1.156548      3.610968
  H      -4.381248     -6.250964      7.161316
  H      -2.770284     -6.982525      7.398226
  H      -3.354060     -5.749986      8.531434
  H      -3.359544     -4.023236      6.815351
  H      -1.047896     -3.616840      6.440603
  H      -1.400788     -4.166652      8.085836
  H      -0.764844     -6.685058      8.658496
  H       1.065509     -8.323826      8.413748
  H       3.569919     -8.220538      5.574713
  H       2.646044     -9.420476      6.495742
  H       3.591858    -10.239551      8.484827
  H       5.190940    -10.035807     10.377426
  H       6.556361     -7.965142     10.643086
  H       6.307068     -6.102651      9.000877
  H       4.697972     -6.305303      7.121298
  H       2.520463     -6.204012      4.961389
  H       0.696485     -4.544557      5.222364
  N      -4.447183     -2.792536      4.888712
  H      -4.657248     -1.948630      5.434876
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.297185409469
  N      -3.300830     -3.430313      2.235093
  C      -2.896439     -4.319015      1.152072
  C      -2.608584     -5.692817      1.703140
  N      -3.638928     -6.032483      2.706693
  C      -4.920525     -6.411797      2.076337
  C      -6.025006     -6.191027      3.080085
  N      -5.835692     -4.897019      3.725238
  Mo     -4.046714     -4.130371      3.907054
  N      -2.870143     -5.138467      5.112095
  C      -2.231383     -6.367141      4.641048
  C      -3.155627     -7.052094      3.664912
  H      -2.013688     -7.040017      5.481595
  H      -1.255073     -6.140701      4.181853
  H      -4.026145     -7.455677      4.199117
  H      -2.661427     -7.877988      3.124342
  H      -6.996759     -6.222491      2.561940
  H      -6.047573     -6.996665      3.835742
  H      -5.069741     -5.761001      1.204440
  H      -4.879167     -7.457999      1.727015
  H      -1.981124     -3.937785      0.674273
  H      -3.677159     -4.346877      0.370655
  H      -1.633379     -5.689006      2.206206
  H      -2.582500     -6.457938      0.907930
  C      -3.331419     -1.592294      0.522907
  C      -3.111905     -1.977453      1.985971
  C      -1.743152     -1.488522      2.532953
  C      -0.553441     -2.276944      2.062229
  C      -0.136983     -3.405494      2.777410
  C       0.915223     -4.200870      2.322549
  C       1.604155     -3.882107      1.146424
  C       2.780528     -4.713673      0.686129
  C       4.109021     -4.018715      0.910041
  C       4.900155     -3.608897     -0.169393
  C       6.116632     -2.953448      0.043668
  C       6.557339     -2.700992      1.343580
  C       5.775036     -3.107576      2.429408
  C       4.560872     -3.758330      2.212387
  C       1.210496     -2.733007      0.444413
  C       0.148109     -1.948060      0.890777
  C      -7.843412     -5.204609      5.166129
  C      -7.070453     -4.267786      4.238736
  C      -7.941417     -3.732511      3.074137
  C      -8.978276     -2.753906      3.562225
  C     -10.301544     -3.152181      3.802637
  C     -11.239187     -2.257196      4.313901
  C     -10.889061     -0.928879      4.595145
  C     -11.910287      0.033997      5.161761
  C     -12.474058     -0.414385      6.493990
  C     -13.823343     -0.762499      6.627877
  C     -14.334498     -1.191474      7.856629
  C     -13.498598     -1.276015      8.971075
  C     -12.149047     -0.928813      8.849265
  C     -11.643045     -0.504617      7.620930
  C      -9.571009     -0.527455      4.345121
  C      -8.629412     -1.425951      3.839347
  C      -3.346623     -5.884360      7.432081
  C      -2.710952     -4.807226      6.550737
  C      -1.263042     -4.430826      6.966326
  C      -0.194342     -5.495655      6.922698
  C      -0.142989     -6.538378      7.862777
  C       0.848903     -7.515440      7.798820
  C       1.830452     -7.488674      6.797059
  C       2.927212     -8.530833      6.759167
  C       3.882853     -8.420115      7.930053
  C       3.956729     -9.426269      8.900382
  C       4.829835     -9.310882      9.986281
  C       5.642840     -8.183721     10.113447
  C       5.578119     -7.173223      9.148432
  C       4.703980     -7.291215      8.068384
  C       1.795673     -6.437133      5.874472
  C       0.805546     -5.455327      5.943291
  H      -4.292825     -1.971119      0.147942
  H      -2.531003     -1.950303     -0.138830
  H      -3.352026     -0.495532      0.449284
  H      -3.880054     -1.464036      2.578195
  H      -1.641638     -0.429045      2.247037
  H      -1.795484     -1.523692      3.632269
  H      -0.648124     -3.662824      3.707898
  H       1.224746     -5.077664      2.898097
  H       2.675089     -4.952476     -0.383668
  H       2.769803     -5.672365      1.229345
  H       4.560725     -3.809665     -1.189072
  H       6.721831     -2.642160     -0.810246
  H       7.507685     -2.191124      1.512381
  H       6.114715     -2.916403      3.449549
  H       3.949706     -4.064747      3.066220
  H       1.755206     -2.441995     -0.457479
  H      -0.135815     -1.055161      0.327672
  H      -7.202176     -5.566285      5.982970
  H      -8.690187     -4.661450      5.608581
  H      -8.252807     -6.072036      4.628097
  H      -6.749229     -3.397905      4.824729
  H      -7.274347     -3.246574      2.344890
  H      -8.439794     -4.570979      2.562078
  H     -10.599229     -4.181934      3.586709
  H     -12.260649     -2.595438      4.506243
  H     -11.443153      1.026009      5.269285
  H     -12.739928      0.154909      4.446479
  H     -14.482609     -0.692479      5.758539
  H     -15.390286     -1.457032      7.941994
  H     -13.895807     -1.607371      9.932450
  H     -11.489907     -0.986247      9.718249
  H     -10.585987     -0.239561      7.530226
  H      -9.280203      0.506643      4.548540
  H      -7.606197     -1.086428      3.650875
  H      -4.389512     -6.056725      7.129933
  H      -2.809490     -6.841315      7.396220
  H      -3.342863     -5.550178      8.479907
  H      -3.290930     -3.887573      6.697407
  H      -0.949218     -3.578327      6.343639
  H      -1.352256     -4.046063      7.996940
  H      -0.878081     -6.577212      8.669929
  H       0.877519     -8.304192      8.555362
  H       3.485878     -8.424602      5.815379
  H       2.483721     -9.539149      6.753417
  H       3.326271    -10.313948      8.800402
  H       4.875676    -10.106976     10.732322
  H       6.327145     -8.092418     10.959084
  H       6.214555     -6.290365      9.238562
  H       4.654208     -6.495070      7.320495
  H       2.567893     -6.376118      5.101839
  H       0.818857     -4.629295      5.230587
  N      -4.390069     -2.682992      4.807933
  H      -4.595737     -1.830321      5.338639
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.298057432523
  N      -3.269909     -3.414403      2.269889
  C      -2.873203     -4.305171      1.182983
  C      -2.609007     -5.685989      1.736501
  N      -3.653717     -6.018425      2.730788
  C      -4.937953     -6.383426      2.092623
  C      -6.053116     -6.144368      3.086339
  N      -5.852072     -4.846228      3.723455
  Mo     -4.063121     -4.083569      3.929928
  N      -2.916012     -5.111757      5.143549
  C      -2.270441     -6.345205      4.693255
  C      -3.185559     -7.033443      3.704348
  H      -2.064641     -7.009134      5.544577
  H      -1.285973     -6.123428      4.248010
  H      -4.062444     -7.430983      4.230511
  H      -2.688920     -7.867277      3.177829
  H      -7.022572     -6.169019      2.563514
  H      -6.090512     -6.945502      3.846615
  H      -5.072600     -5.733074      1.219041
  H      -4.909855     -7.430200      1.742158
  H      -1.952078     -3.932383      0.709357
  H      -3.651058     -4.319705      0.398089
  H      -1.639060     -5.690596      2.248095
  H      -2.578518     -6.450264      0.940176
  C      -3.245891     -1.559896      0.568740
  C      -3.037419     -1.961128      2.028937
  C      -1.656080     -1.525532      2.585104
  C      -0.490495     -2.350753      2.119638
  C      -0.123209     -3.494952      2.837514
  C       0.912206     -4.321244      2.400932
  C       1.629409     -4.021656      1.236552
  C       2.791333     -4.881972      0.795048
  C       4.131519     -4.231984      1.073800
  C       4.964163     -3.817821      0.027738
  C       6.191851     -3.203301      0.291295
  C       6.602086     -2.995914      1.608937
  C       5.777881     -3.406279      2.661647
  C       4.552931     -4.016786      2.394300
  C       1.279128     -2.862713      0.527326
  C       0.235699     -2.044110      0.957633
  C      -7.858717     -5.127567      5.184267
  C      -7.085519     -4.205589      4.241974
  C      -7.957714     -3.675548      3.078001
  C      -9.014233     -2.718465      3.566149
  C     -10.335393     -3.135441      3.785111
  C     -11.289912     -2.257665      4.294853
  C     -10.959062     -0.928932      4.597062
  C     -11.997884      0.013311      5.163795
  C     -12.565858     -0.459773      6.484707
  C     -13.909772     -0.833926      6.601505
  C     -14.424518     -1.286420      7.820063
  C     -13.597636     -1.369489      8.941240
  C     -12.253447     -0.997552      8.836295
  C     -11.743759     -0.549327      7.618066
  C      -9.642883     -0.509338      4.369307
  C      -8.685009     -1.390237      3.863744
  C      -3.386028     -5.831265      7.477933
  C      -2.757951     -4.761795      6.581413
  C      -1.309597     -4.370538      6.978992
  C      -0.220994     -5.410246      6.875336
  C      -0.122235     -6.481781      7.779315
  C       0.887815     -7.434450      7.657514
  C       1.843676     -7.352043      6.634292
  C       2.960769     -8.366667      6.534068
  C       3.948647     -8.263153      7.677576
  C       4.077323     -9.294104      8.615628
  C       4.980220     -9.187165      9.677527
  C       5.767531     -8.042980      9.813521
  C       5.646895     -7.007011      8.881716
  C       4.743814     -7.117131      7.824879
  C       1.764352     -6.270008      5.750842
  C       0.754170     -5.314327      5.874757
  H      -4.222784     -1.897837      0.196732
  H      -2.463477     -1.945219     -0.098061
  H      -3.223349     -0.463360      0.499014
  H      -3.789379     -1.430564      2.624804
  H      -1.514171     -0.466193      2.316734
  H      -1.717373     -1.571261      3.683261
  H      -0.663180     -3.742603      3.753859
  H       1.182114     -5.207060      2.981419
  H       2.712102     -5.096322     -0.281704
  H       2.736551     -5.850780      1.316467
  H       4.648089     -3.982646     -1.005038
  H       6.829014     -2.888200     -0.536732
  H       7.560498     -2.518092      1.817055
  H       6.093341     -3.250394      3.694758
  H       3.910097     -4.326525      3.222187
  H       1.844436     -2.589765     -0.366711
  H      -0.010388     -1.142742      0.391578
  H      -7.215379     -5.480226      6.002502
  H      -8.701780     -4.577777      5.624046
  H      -8.274467     -5.999518      4.660150
  H      -6.753979     -3.333647      4.816998
  H      -7.293541     -3.170467      2.359842
  H      -8.436223     -4.515755      2.550874
  H     -10.618510     -4.164965      3.552443
  H     -12.309081     -2.609772      4.469626
  H     -11.546212      1.010318      5.286478
  H     -12.822527      0.131997      4.442883
  H     -14.561257     -0.765837      5.727054
  H     -15.475404     -1.571937      7.892024
  H     -13.997378     -1.719589      9.894124
  H     -11.601778     -1.054288      9.710084
  H     -10.691411     -0.265161      7.540522
  H      -9.366810      0.524926      4.588204
  H      -7.664632     -1.035971      3.692760
  H      -4.432735     -6.001807      7.190445
  H      -2.854490     -6.790639      7.445290
  H      -3.369523     -5.490142      8.523051
  H      -3.345349     -3.846620      6.716741
  H      -1.027613     -3.494260      6.375180
  H      -1.378049     -4.014801      8.021256
  H      -0.831226     -6.562058      8.604819
  H       0.951747     -8.246821      8.385217
  H       3.486306     -8.223914      5.576574
  H       2.541321     -9.384658      6.514809
  H       3.466678    -10.193827      8.508494
  H       5.068888    -10.002193     10.397864
  H       6.474218     -7.957723     10.640310
  H       6.262230     -6.110904      8.979125
  H       4.650159     -6.301714      7.103644
  H       2.513973     -6.167203      4.961897
  H       0.730840     -4.469035      5.185044
  N      -4.402917     -2.619756      4.820563
  H      -4.607872     -1.762419      5.340386
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.298479966152
  N      -3.264133     -3.437708      2.298042
  C      -2.880135     -4.331997      1.205370
  C      -2.621931     -5.716404      1.756472
  N      -3.662362     -6.045170      2.757441
  C      -4.952507     -6.409049      2.127241
  C      -6.067152     -6.158539      3.121860
  N      -5.858582     -4.855774      3.752805
  Mo     -4.063482     -4.103032      3.957837
  N      -2.921567     -5.136365      5.174570
  C      -2.275291     -6.372115      4.723285
  C      -3.189990     -7.059495      3.730355
  H      -2.074282     -7.039593      5.572776
  H      -1.290177     -6.151635      4.279456
  H      -4.066491     -7.456779      4.258280
  H      -2.692539     -7.893924      3.206505
  H      -7.035659     -6.183452      2.598002
  H      -6.106722     -6.955613      3.886109
  H      -5.088460     -5.759193      1.252940
  H      -4.933142     -7.456261      1.779021
  H      -1.960776     -3.967694      0.723123
  H      -3.664918     -4.342593      0.427533
  H      -1.649769     -5.723156      2.264741
  H      -2.596502     -6.478780      0.958851
  C      -3.253885     -1.592843      0.586832
  C      -3.031128     -1.985451      2.046923
  C      -1.643382     -1.542007      2.587630
  C      -0.474589     -2.353173      2.102789
  C      -0.082482     -3.495396      2.811925
  C       0.955530     -4.308426      2.356848
  C       1.653713     -3.994717      1.184667
  C       2.820491     -4.838640      0.723682
  C       4.155805     -4.183548      1.016347
  C       4.982995     -3.736431     -0.020558
  C       6.205690     -3.117584      0.256162
  C       6.616346     -2.938691      1.577965
  C       5.797592     -3.381993      2.621581
  C       4.577653     -3.996954      2.341170
  C       1.279895     -2.837250      0.485130
  C       0.232430     -2.032670      0.932933
  C      -7.865325     -5.115581      5.220727
  C      -7.090054     -4.207084      4.267555
  C      -7.961001     -3.683895      3.098657
  C      -9.017320     -2.721651      3.576804
  C     -10.342474     -3.130255      3.787304
  C     -11.296472     -2.243534      4.282911
  C     -10.960621     -0.914566      4.579662
  C     -11.999885      0.037541      5.130179
  C     -12.578717     -0.424199      6.450737
  C     -13.924093     -0.795604      6.560333
  C     -14.448688     -1.237606      7.778629
  C     -13.630368     -1.312842      8.906721
  C     -12.284825     -0.943614      8.808977
  C     -11.765243     -0.505768      7.591007
  C      -9.639986     -0.503830      4.361703
  C      -8.683115     -1.393375      3.869410
  C      -3.400393     -5.887494      7.495725
  C      -2.771460     -4.803501      6.617120
  C      -1.327294     -4.410548      7.027721
  C      -0.229587     -5.438505      6.907815
  C      -0.129159     -6.532466      7.784605
  C       0.890776     -7.472709      7.647239
  C       1.856295     -7.353661      6.636340
  C       2.984012     -8.355077      6.520132
  C       3.963199     -8.263609      7.672698
  C       4.098859     -9.312663      8.589700
  C       4.992737     -9.216517      9.660348
  C       5.763980     -8.065214      9.826317
  C       5.636228     -7.011283      8.915787
  C       4.742124     -7.110634      7.850151
  C       1.775708     -6.248557      5.781879
  C       0.754909     -5.306342      5.920597
  H      -4.236855     -1.929694      0.229154
  H      -2.481116     -1.988354     -0.085784
  H      -3.226980     -0.497062      0.509373
  H      -3.777754     -1.451125      2.646705
  H      -1.513698     -0.480503      2.323590
  H      -1.689273     -1.596776      3.686346
  H      -0.608515     -3.753996      3.733612
  H       1.241417     -5.194858      2.929086
  H       2.741742     -5.029031     -0.357530
  H       2.773891     -5.818241      1.225353
  H       4.666929     -3.878976     -1.056840
  H       6.838870     -2.776816     -0.564967
  H       7.571036     -2.457564      1.796265
  H       6.113367     -3.248347      3.657911
  H       3.939149     -4.333024      3.162368
  H       1.827496     -2.556029     -0.417530
  H      -0.033677     -1.133463      0.372218
  H      -7.220447     -5.462342      6.040709
  H      -8.704703     -4.557295      5.656545
  H      -8.285047     -5.992066      4.706574
  H      -6.753591     -3.330227      4.832759
  H      -7.292750     -3.181456      2.381976
  H      -8.436291     -4.526850      2.573069
  H     -10.629771     -4.159472      3.557866
  H     -12.319717     -2.587958      4.449695
  H     -11.544310      1.033111      5.249728
  H     -12.818655      0.152777      4.402104
  H     -14.569140     -0.733663      5.680439
  H     -15.500703     -1.521007      7.845039
  H     -14.037933     -1.654742      9.859473
  H     -11.639642     -0.994718      9.688137
  H     -10.711792     -0.223470      7.519140
  H      -9.359643      0.530300      4.576367
  H      -7.659461     -1.046003      3.703017
  H      -4.446873     -6.052276      7.202902
  H      -2.869541     -6.847250      7.445554
  H      -3.385364     -5.563664      8.546315
  H      -3.363464     -3.892475      6.762443
  H      -1.049880     -3.521732      6.440003
  H      -1.401135     -4.076013      8.076328
  H      -0.845844     -6.641711      8.600695
  H       0.953856     -8.305117      8.352266
  H       3.514053     -8.185916      5.569493
  H       2.574574     -9.376434      6.478454
  H       3.500498    -10.217796      8.459491
  H       5.086902    -10.045416     10.364257
  H       6.463703     -7.988292     10.660058
  H       6.238732     -6.109161      9.036983
  H       4.642676     -6.281205      7.145560
  H       2.532772     -6.117051      5.004143
  H       0.730711     -4.442990      5.252897
  N      -4.390266     -2.638014      4.845324
  H      -4.589176     -1.777747      5.363897
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.298622810187
  N      -3.262315     -3.371489      2.257790
  C      -2.893866     -4.271054      1.158070
  C      -2.621682     -5.654787      1.708286
  N      -3.642648     -5.987612      2.728332
  C      -4.940161     -6.370378      2.121962
  C      -6.045703     -6.116619      3.128495
  N      -5.841657     -4.801385      3.743149
  Mo     -4.046715     -4.035029      3.927806
  N      -2.886403     -5.056999      5.141423
  C      -2.228312     -6.289839      4.683964
  C      -3.143077     -6.992060      3.698546
  H      -2.014401     -6.957188      5.529205
  H      -1.251427     -6.058491      4.228492
  H      -4.008801     -7.398688      4.238968
  H      -2.637599     -7.821890      3.176282
  H      -7.017779     -6.160079      2.613532
  H      -6.066258     -6.904626      3.902595
  H      -5.095879     -5.726050      1.245791
  H      -4.921300     -7.419393      1.781574
  H      -1.984285     -3.910032      0.656881
  H      -3.693573     -4.287478      0.396128
  H      -1.642556     -5.649544      2.205318
  H      -2.599931     -6.416811      0.911200
  C      -3.244220     -1.534510      0.535805
  C      -3.014921     -1.923294      1.995573
  C      -1.615111     -1.499033      2.522701
  C      -0.466149     -2.340929      2.039251
  C      -0.108818     -3.496622      2.746645
  C       0.910114     -4.335527      2.294996
  C       1.626841     -4.033159      1.130944
  C       2.781648     -4.899647      0.679660
  C       4.124758     -4.292614      1.038560
  C       4.995635     -3.829386      0.045222
  C       6.224663     -3.254387      0.382727
  C       6.597989     -3.136071      1.722524
  C       5.735524     -3.595974      2.722985
  C       4.509496     -4.167242      2.381989
  C       1.285196     -2.866162      0.430962
  C       0.254055     -2.036728      0.873382
  C      -7.821849     -5.072441      5.245086
  C      -7.075539     -4.165346      4.268770
  C      -7.972018     -3.667919      3.106882
  C      -9.045087     -2.728120      3.591857
  C     -10.361192     -3.161177      3.809894
  C     -11.328545     -2.291414      4.310453
  C     -11.015145     -0.956355      4.605767
  C     -12.069239     -0.023832      5.164153
  C     -12.622967     -0.497605      6.492068
  C     -13.956842     -0.904974      6.615816
  C     -14.456965     -1.359190      7.840135
  C     -13.625451     -1.410437      8.960133
  C     -12.291358     -1.004827      8.848299
  C     -11.796049     -0.554946      7.624350
  C      -9.703430     -0.521158      4.380571
  C      -8.733517     -1.393501      3.882509
  C      -3.360439     -5.819861      7.460385
  C      -2.730211     -4.732885      6.585448
  C      -1.286009     -4.343740      6.999575
  C      -0.192518     -5.377182      6.889354
  C      -0.120248     -6.483739      7.752982
  C       0.891764     -7.433562      7.621739
  C       1.879155     -7.309901      6.632192
  C       2.996673     -8.324312      6.522297
  C       3.959775     -8.250775      7.690810
  C       4.072869     -9.309056      8.600601
  C       4.950765     -9.229504      9.685970
  C       5.728921     -8.085997      9.873882
  C       5.624099     -7.023296      8.970439
  C       4.745574     -7.105877      7.890228
  C       1.828095     -6.190742      5.793472
  C       0.813576     -5.240318      5.924879
  H      -4.239140     -1.852580      0.192469
  H      -2.488761     -1.954728     -0.142133
  H      -3.193076     -0.440136      0.451189
  H      -3.747236     -1.373821      2.600258
  H      -1.465932     -0.442848      2.249636
  H      -1.655600     -1.549756      3.622208
  H      -0.652003     -3.746514      3.661000
  H       1.165324     -5.233686      2.864130
  H       2.733412     -5.049990     -0.409533
  H       2.691032     -5.892345      1.148470
  H       4.709376     -3.924824     -1.005469
  H       6.892465     -2.900435     -0.405270
  H       7.557776     -2.689211      1.988150
  H       6.021666     -3.509293      3.773267
  H       3.836753     -4.516631      3.170244
  H       1.843663     -2.598607     -0.469655
  H       0.012080     -1.131451      0.310737
  H      -7.156665     -5.400237      6.057369
  H      -8.661167     -4.519554      5.687945
  H      -8.236280     -5.962354      4.748461
  H      -6.742814     -3.275517      4.816925
  H      -7.320422     -3.149267      2.385604
  H      -8.429269     -4.524023      2.586520
  H     -10.630871     -4.196206      3.583551
  H     -12.345041     -2.653732      4.482771
  H     -11.632547      0.980659      5.279575
  H     -12.897846      0.070635      4.444261
  H     -14.612669     -0.862176      5.742264
  H     -15.500613     -1.670833      7.917796
  H     -14.014223     -1.761742      9.917769
  H     -11.635780     -1.037606      9.721130
  H     -10.751032     -0.244142      7.541309
  H      -9.440057      0.517955      4.594423
  H      -7.716916     -1.028182      3.708687
  H      -4.410357     -5.973214      7.171681
  H      -2.838394     -6.784323      7.395124
  H      -3.335746     -5.504747      8.513424
  H      -3.321261     -3.821400      6.738629
  H      -1.002450     -3.459143      6.407817
  H      -1.362480     -4.008260      8.047547
  H      -0.856691     -6.599010      8.551602
  H       0.929282     -8.279375      8.313205
  H       3.542807     -8.153812      5.580956
  H       2.574535     -9.339972      6.470227
  H       3.468883    -10.208407      8.453756
  H       5.027219    -10.065345     10.384413
  H       6.416591     -8.022070     10.719191
  H       6.231937     -6.126790      9.109062
  H       4.663878     -6.269362      7.191057
  H       2.602932     -6.054996      5.033545
  H       0.812104     -4.366866      5.269594
  N      -4.366046     -2.572024      4.808578
  H      -4.563128     -1.708845      5.324982
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.298782299204
  N      -3.259261     -3.387495      2.259113
  C      -2.903128     -4.295973      1.161540
  C      -2.641025     -5.680750      1.714924
  N      -3.660658     -6.002058      2.739373
  C      -4.960390     -6.383308      2.138544
  C      -6.062234     -6.115952      3.145159
  N      -5.853186     -4.795201      3.746279
  Mo     -4.054017     -4.035986      3.930787
  N      -2.901554     -5.061488      5.149855
  C      -2.246499     -6.298093      4.695798
  C      -3.163573     -7.003011      3.714030
  H      -2.032702     -6.962793      5.542758
  H      -1.270353     -6.069846      4.237146
  H      -4.029824     -7.404824      4.257070
  H      -2.659282     -7.836428      3.196261
  H      -7.035263     -6.161759      2.632216
  H      -6.082742     -6.895588      3.927649
  H      -5.115157     -5.744699      1.258073
  H      -4.948113     -7.435149      1.806720
  H      -1.992603     -3.945270      0.655067
  H      -3.707165     -4.308189      0.404186
  H      -1.661015     -5.681218      2.209259
  H      -2.627459     -6.444953      0.919677
  C      -3.231639     -1.557895      0.526472
  C      -3.003315     -1.942233      1.987690
  C      -1.603467     -1.515618      2.513728
  C      -0.451253     -2.356294      2.035493
  C      -0.076486     -3.496972      2.758083
  C       0.948864     -4.331241      2.312267
  C       1.655217     -4.037911      1.139772
  C       2.817917     -4.897270      0.695619
  C       4.154150     -4.285103      1.071567
  C       5.030784     -3.809282      0.089613
  C       6.253242     -3.229794      0.442213
  C       6.614166     -3.119495      1.785943
  C       5.745823     -3.591916      2.775154
  C       4.526409     -4.167758      2.419056
  C       1.297587     -2.884781      0.425866
  C       0.260221     -2.060343      0.862497
  C      -7.829859     -5.050849      5.255012
  C      -7.085036     -4.153186      4.269038
  C      -7.983672     -3.664544      3.105429
  C      -9.058738     -2.725629      3.587140
  C     -10.373480     -3.160737      3.807751
  C     -11.341811     -2.291687      4.307213
  C     -11.030679     -0.955555      4.598968
  C     -12.085597     -0.024496      5.158239
  C     -12.630896     -0.495638      6.490585
  C     -13.961125     -0.912038      6.621415
  C     -14.452971     -1.364518      7.849542
  C     -13.616755     -1.404779      8.966304
  C     -12.286292     -0.989958      8.847385
  C     -11.799199     -0.541909      7.619653
  C      -9.720449     -0.518022      4.370638
  C      -8.749579     -1.389622      3.873683
  C      -3.369224     -5.804412      7.477749
  C      -2.737677     -4.727631      6.590699
  C      -1.290817     -4.337301      6.994688
  C      -0.196893     -5.369685      6.879497
  C      -0.119101     -6.476995      7.741362
  C       0.891381     -7.426919      7.601826
  C       1.872003     -7.302237      6.605928
  C       2.987162     -8.318126      6.486669
  C       3.959266     -8.246731      7.647919
  C       4.078128     -9.306701      8.554670
  C       4.963832     -9.230043      9.633639
  C       5.744174     -8.087673      9.818140
  C       5.633728     -7.023307      8.917593
  C       4.747400     -7.103015      7.843719
  C       1.816125     -6.181810      5.769488
  C       0.802635     -5.231473      5.908912
  H      -4.228193     -1.872706      0.185560
  H      -2.479226     -1.984357     -0.150248
  H      -3.175314     -0.464196      0.437725
  H      -3.733783     -1.387017      2.589409
  H      -1.456032     -0.460891      2.234469
  H      -1.644388     -1.560307      3.613347
  H      -0.608474     -3.736642      3.681423
  H       1.217068     -5.218446      2.892059
  H       2.781398     -5.041848     -0.394566
  H       2.727886     -5.892423      1.159080
  H       4.754588     -3.898509     -0.964100
  H       6.925695     -2.866004     -0.337030
  H       7.568750     -2.669125      2.063287
  H       6.022152     -3.511574      3.828375
  H       3.848873     -4.526637      3.198609
  H       1.847930     -2.624168     -0.481555
  H       0.005527     -1.166060      0.288325
  H      -7.162618     -5.372935      6.067580
  H      -8.666875     -4.492816      5.695517
  H      -8.246854     -5.944153      4.767279
  H      -6.749981     -3.258554      4.807931
  H      -7.333861     -3.147383      2.381643
  H      -8.438410     -4.524534      2.589675
  H     -10.641000     -4.197087      3.585786
  H     -12.357107     -2.655477      4.482363
  H     -11.651835      0.981693      5.268163
  H     -12.917829      0.063675      4.442007
  H     -14.620684     -0.877876      5.750540
  H     -15.493825     -1.683304      7.932778
  H     -13.999105     -1.754615      9.926836
  H     -11.627135     -1.014142      9.717550
  H     -10.756983     -0.224036      7.531062
  H      -9.458783      0.521875      4.581815
  H      -7.733967     -1.023153      3.697814
  H      -4.421980     -5.951836      7.197109
  H      -2.855494     -6.772836      7.414822
  H      -3.334872     -5.482428      8.528252
  H      -3.325164     -3.812822      6.739373
  H      -1.011816     -3.455644      6.396788
  H      -1.360020     -3.997503      8.041825
  H      -0.849251     -6.592912      8.545066
  H       0.933268     -8.273523      8.291804
  H       3.526266     -8.148746      5.541224
  H       2.562626     -9.332782      6.438736
  H       3.472555    -10.205207      8.410606
  H       5.044740    -10.067159     10.329739
  H       6.437911     -8.025938     10.658380
  H       6.243151     -6.127692      9.053505
  H       4.661188     -6.265180      7.147016
  H       2.585252     -6.045425      5.004124
  H       0.795490     -4.358021      5.254127
  N      -4.364164     -2.564898      4.805614
  H      -4.556069     -1.698488      5.317536
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.298821391444
  N      -3.248094     -3.373233      2.304773
  C      -2.888213     -4.275856      1.205164
  C      -2.629792     -5.663650      1.750342
  N      -3.656306     -5.990565      2.765210
  C      -4.950222     -6.370019      2.153702
  C      -6.056413     -6.108316      3.155304
  N      -5.855058     -4.789407      3.760119
  Mo     -4.058877     -4.028190      3.966332
  N      -2.915636     -5.064218      5.185216
  C      -2.256821     -6.295745      4.726994
  C      -3.166352     -6.996635      3.737244
  H      -2.045197     -6.963827      5.572324
  H      -1.279206     -6.061783      4.274393
  H      -4.035405     -7.403460      4.271253
  H      -2.656255     -7.825364      3.217170
  H      -7.027323     -6.154499      2.637969
  H      -6.078623     -6.888892      3.936784
  H      -5.100049     -5.729402      1.274069
  H      -4.933926     -7.421367      1.819575
  H      -1.973797     -3.921949      0.707354
  H      -3.688715     -4.281205      0.443955
  H      -1.653016     -5.668883      2.250650
  H      -2.613050     -6.422597      0.949829
  C      -3.213425     -1.524952      0.590790
  C      -2.982798     -1.927956      2.046859
  C      -1.578520     -1.518500      2.571626
  C      -0.435955     -2.357182      2.069030
  C      -0.060461     -3.511209      2.768740
  C       0.952592     -4.345531      2.296758
  C       1.644978     -4.040018      1.119076
  C       2.793730     -4.902848      0.646913
  C       4.140132     -4.328563      1.045757
  C       5.024291     -3.830829      0.081843
  C       6.256991     -3.287227      0.454741
  C       6.620951     -3.235534      1.801035
  C       5.745236     -3.730506      2.772354
  C       4.515610     -4.270280      2.396021
  C       1.287642     -2.872947      0.428478
  C       0.262416     -2.048077      0.891692
  C      -7.843444     -5.051564      5.251434
  C      -7.091937     -4.150581      4.273306
  C      -7.980622     -3.661393      3.102648
  C      -9.060650     -2.724110      3.576570
  C     -10.376535     -3.161262      3.785043
  C     -11.350101     -2.294586      4.277987
  C     -11.043240     -0.958862      4.574856
  C     -12.103821     -0.030160      5.126873
  C     -12.656701     -0.500812      6.456123
  C     -13.985365     -0.924433      6.577557
  C     -14.484311     -1.376331      7.802867
  C     -13.656912     -1.408599      8.926255
  C     -12.328103     -0.986415      8.816730
  C     -11.833870     -0.539129      7.591762
  C      -9.731878     -0.519111      4.358376
  C      -8.755724     -1.388314      3.868168
  C      -3.375897     -5.810651      7.512353
  C      -2.748936     -4.731592      6.624914
  C      -1.300759     -4.337408      7.020179
  C      -0.202197     -5.363840      6.891175
  C      -0.106236     -6.471795      7.750293
  C       0.909470     -7.413795      7.597310
  C       1.876207     -7.281455      6.589195
  C       2.997297     -8.288786      6.455893
  C       3.983341     -8.212750      7.604914
  C       4.121113     -9.274241      8.506868
  C       5.019446     -9.194287      9.574907
  C       5.793562     -8.046889      9.753177
  C       5.664239     -6.980887      8.857282
  C       4.765429     -7.063988      7.794263
  C       1.801374     -6.161540      5.754021
  C       0.783324     -5.218355      5.907477
  H      -4.212874     -1.828772      0.249107
  H      -2.466162     -1.947056     -0.093806
  H      -3.150233     -0.430656      0.515543
  H      -3.707161     -1.374035      2.657183
  H      -1.427340     -0.460277      2.307449
  H      -1.611937     -1.580131      3.670481
  H      -0.579121     -3.759057      3.697417
  H       1.221973     -5.243268      2.859101
  H       2.757071     -5.008397     -0.447568
  H       2.685353     -5.912127      1.074569
  H       4.745964     -3.874389     -0.974012
  H       6.935053     -2.905504     -0.310725
  H       7.583508     -2.813406      2.094151
  H       6.023895     -3.696556      3.827323
  H       3.832733     -4.647084      3.161996
  H       1.828286     -2.601825     -0.481546
  H       0.006765     -1.143410      0.334717
  H      -7.182748     -5.374979      6.068482
  H      -8.684638     -4.495529      5.686421
  H      -8.255851     -5.943720      4.758484
  H      -6.763464     -3.255842      4.815993
  H      -7.325676     -3.143905      2.384062
  H      -8.430987     -4.521199      2.582872
  H     -10.640665     -4.197426      3.558827
  H     -12.366258     -2.659932      4.443905
  H     -11.673231      0.977156      5.238164
  H     -12.931749      0.055491      4.405503
  H     -14.638226     -0.896115      5.701628
  H     -15.523847     -1.700654      7.878760
  H     -14.044862     -1.757765      9.884602
  H     -11.675968     -1.003905      9.692133
  H     -10.792962     -0.215525      7.510688
  H      -9.473695      0.520737      4.573314
  H      -7.739294     -1.020262      3.701591
  H      -4.430340     -5.956221      7.237947
  H      -2.863836     -6.779050      7.443018
  H      -3.334445     -5.492202      8.563637
  H      -3.337076     -3.817829      6.776627
  H      -1.030445     -3.453107      6.422499
  H      -1.363471     -3.999544      8.068489
  H      -0.823418     -6.592613      8.564227
  H       0.967675     -8.259236      8.287269
  H       3.523362     -8.115486      5.503930
  H       2.579344     -9.306319      6.412376
  H       3.520627    -10.176718      8.367601
  H       5.115133    -10.032708     10.267309
  H       6.497039     -7.982447     10.584865
  H       6.268791     -6.081412      8.988130
  H       4.664362     -6.224821      7.101428
  H       2.558976     -6.019531      4.978459
  H       0.759769     -4.345597      5.252353
  N      -4.376924     -2.561497      4.848921
  H      -4.573178     -1.699129      5.365060
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.298879627386
  N      -3.256637     -3.372373      2.285273
  C      -2.900791     -4.278098      1.186842
  C      -2.634935     -5.663737      1.734032
  N      -3.655430     -5.990885      2.755166
  C      -4.951069     -6.377000      2.151362
  C      -6.052491     -6.114775      3.158170
  N      -5.853251     -4.792412      3.756216
  Mo     -4.057577     -4.026207      3.952966
  N      -2.905740     -5.055783      5.170489
  C      -2.246475     -6.286848      4.711924
  C      -3.158002     -6.992885      3.727772
  H      -2.029431     -6.952405      5.558139
  H      -1.271643     -6.051389      4.254333
  H      -4.023432     -7.401489      4.266034
  H      -2.646570     -7.820646      3.207507
  H      -7.026271     -6.166949      2.646778
  H      -6.066837     -6.891517      3.943584
  H      -5.107643     -5.740918      1.269686
  H      -4.932925     -7.429960      1.822365
  H      -1.990684     -3.922817      0.682049
  H      -3.706697     -4.288454      0.431376
  H      -1.655344     -5.665303      2.228660
  H      -2.621384     -6.424324      0.935058
  C      -3.238681     -1.535684      0.559844
  C      -3.003067     -1.927480      2.018233
  C      -1.601916     -1.502023      2.538708
  C      -0.454455     -2.340552      2.047909
  C      -0.075971     -3.485311      2.760569
  C       0.941624     -4.320228      2.299927
  C       1.635157     -4.024776      1.120258
  C       2.787958     -4.888818      0.660297
  C       4.130831     -4.319570      1.078319
  C       5.026178     -3.817382      0.127211
  C       6.255713     -3.278426      0.516675
  C       6.605384     -3.235898      1.867009
  C       5.718440     -3.735362      2.825648
  C       4.492041     -4.270488      2.432736
  C       1.274276     -2.867043      0.416140
  C       0.244790     -2.041450      0.868540
  C      -7.835391     -5.053086      5.255925
  C      -7.089941     -4.155137      4.270198
  C      -7.984746     -3.674405      3.100454
  C      -9.063366     -2.735516      3.574353
  C     -10.377491     -3.173234      3.792083
  C     -11.349434     -2.305352      4.285968
  C     -11.042601     -0.967913      4.574497
  C     -12.101077     -0.037879      5.128261
  C     -12.642330     -0.500726      6.464964
  C     -13.967798     -0.930313      6.598850
  C     -14.455910     -1.375141      7.831022
  C     -13.620722     -1.394228      8.948859
  C     -12.295014     -0.965969      8.826869
  C     -11.811589     -0.525783      7.595111
  C      -9.733104     -0.527511      4.348525
  C      -8.758585     -1.397854      3.857338
  C      -3.358792     -5.798469      7.498532
  C      -2.733423     -4.720857      6.608321
  C      -1.283610     -4.329005      7.000611
  C      -0.188947     -5.360444      6.877932
  C      -0.101366     -6.466783      7.739824
  C       0.910471     -7.413752      7.592621
  C       1.881061     -7.288465      6.587386
  C       2.997187     -8.301935      6.459850
  C       3.980877     -8.228008      7.610936
  C       4.112173     -9.288502      8.514921
  C       5.008745     -9.210691      9.584521
  C       5.787510     -8.066446      9.762354
  C       5.664599     -7.001452      8.864442
  C       4.767575     -7.082424      7.799847
  C       1.814767     -6.170059      5.749683
  C       0.800986     -5.221540      5.897874
  H      -4.235549     -1.850749      0.221028
  H      -2.488327     -1.955390     -0.122774
  H      -3.185409     -0.441406      0.477980
  H      -3.731245     -1.375234      2.625690
  H      -1.457033     -0.446492      2.260760
  H      -1.636084     -1.549904      3.638139
  H      -0.596279     -3.725111      3.690299
  H       1.213403     -5.211101      2.871865
  H       2.765353     -4.989997     -0.434844
  H       2.671433     -5.899272      1.082937
  H       4.759283     -3.853612     -0.931784
  H       6.942535     -2.893099     -0.239008
  H       7.565472     -2.817540      2.173050
  H       5.985861     -3.708967      3.883670
  H       3.800594     -4.650894      3.188897
  H       1.815524     -2.603628     -0.495678
  H      -0.013282     -1.143884      0.301466
  H      -7.170582     -5.371226      6.071591
  H      -8.675913     -4.496747      5.691664
  H      -8.247736     -5.948398      4.768931
  H      -6.762843     -3.256143      4.806781
  H      -7.333959     -3.161101      2.375253
  H      -8.437127     -4.537984      2.588823
  H     -10.641404     -4.210789      3.572522
  H     -12.364185     -2.670976      4.459205
  H     -11.671924      0.971039      5.229412
  H     -12.934805      0.040600      4.412889
  H     -14.626872     -0.912196      5.727412
  H     -15.493117     -1.704208      7.916647
  H     -14.000235     -1.737819      9.912498
  H     -11.636870     -0.973068      9.697815
  H     -10.773054     -0.197416      7.504391
  H      -9.475198      0.513669      4.556809
  H      -7.743595     -1.029590      3.683212
  H      -4.414569     -5.941571      7.228346
  H      -2.849165     -6.767983      7.426215
  H      -3.311991     -5.480319      8.549602
  H      -3.319595     -3.806011      6.761060
  H      -1.010112     -3.449044      6.398044
  H      -1.345665     -3.985508      8.047031
  H      -0.822531     -6.582761      8.550903
  H       0.962239     -8.257971      8.284448
  H       3.526609     -8.134180      5.508825
  H       2.573819     -9.317279      6.418433
  H       3.508176    -10.188596      8.376052
  H       5.099418    -10.048280     10.278486
  H       6.489570     -8.003649     10.595263
  H       6.272812     -6.104484      8.994890
  H       4.671561     -6.244047      7.105437
  H       2.575713     -6.033154      4.976663
  H       0.784014     -4.349351      5.242036
  N      -4.375325     -2.558634      4.833776
  H      -4.571350     -1.695936      5.349374
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.298904969434
  N      -3.262022     -3.361509      2.284418
  C      -2.908860     -4.264555      1.182914
  C      -2.636806     -5.650790      1.725772
  N      -3.653123     -5.983630      2.749563
  C      -4.949459     -6.373461      2.149112
  C      -6.048491     -6.114770      3.159693
  N      -5.851726     -4.791788      3.757592
  Mo     -4.056542     -4.022930      3.953154
  N      -2.898642     -5.052179      5.166336
  C      -2.237841     -6.280251      4.702163
  C      -3.149680     -6.986498      3.718474
  H      -2.016008     -6.947321      5.545891
  H      -1.265192     -6.040727      4.242037
  H      -4.012441     -7.399923      4.257247
  H      -2.636018     -7.810461      3.194483
  H      -7.024056     -6.169801      2.652120
  H      -6.057389     -6.891526      3.945142
  H      -5.110722     -5.738241      1.267715
  H      -4.928884     -7.426515      1.820652
  H      -2.002007     -3.905690      0.674794
  H      -3.718485     -4.275711      0.431443
  H      -1.655365     -5.651366      2.216642
  H      -2.624897     -6.408927      0.924541
  C      -3.255444     -1.522773      0.562018
  C      -3.013990     -1.916277      2.019119
  C      -1.612047     -1.486304      2.535104
  C      -0.464950     -2.324346      2.042781
  C      -0.081973     -3.466892      2.756745
  C       0.934450     -4.301619      2.293607
  C       1.621704     -4.009055      1.109252
  C       2.771824     -4.874605      0.645229
  C       4.116633     -4.321735      1.079491
  C       5.016886     -3.805079      0.140816
  C       6.248369     -3.280756      0.543634
  C       6.595422     -3.267514      1.895193
  C       5.703702     -3.781559      2.841481
  C       4.475396     -4.302000      2.435168
  C       1.255837     -2.854047      0.403566
  C       0.228493     -2.027663      0.859497
  C      -7.834086     -5.053632      5.256380
  C      -7.089486     -4.156317      4.269336
  C      -7.985252     -3.679854      3.098199
  C      -9.064408     -2.740762      3.570386
  C     -10.378025     -3.179489      3.788859
  C     -11.350858     -2.311858      4.281321
  C     -11.045289     -0.973796      4.567854
  C     -12.104451     -0.044019      5.120623
  C     -12.640830     -0.503031      6.460526
  C     -13.963072     -0.941097      6.598305
  C     -14.446547     -1.382912      7.833315
  C     -13.609928     -1.390412      8.950148
  C     -12.287418     -0.953653      8.824254
  C     -11.808586     -0.516500      7.589675
  C      -9.736254     -0.532401      4.341242
  C      -8.760923     -1.402397      3.851265
  C      -3.342432     -5.794815      7.495796
  C      -2.718763     -4.718248      6.602886
  C      -1.266373     -4.329873      6.989947
  C      -0.176686     -5.367264      6.874480
  C      -0.092778     -6.466135      7.746109
  C       0.915339     -7.418157      7.606610
  C       1.884919     -7.306061      6.598932
  C       2.997211     -8.324588      6.479628
  C       3.985153     -8.240284      7.626236
  C       4.118743     -9.291632      8.540448
  C       5.019880     -9.204123      9.605404
  C       5.800895     -8.059239      9.768268
  C       5.675617     -7.003324      8.860104
  C       4.774084     -7.093944      7.800196
  C       1.821787     -6.195510      5.750807
  C       0.812563     -5.241254      5.892046
  H      -4.251832     -1.841367      0.225194
  H      -2.505191     -1.938062     -0.123472
  H      -3.206978     -0.428163      0.482383
  H      -3.741981     -1.366801      2.629419
  H      -1.469961     -0.431450      2.253464
  H      -1.643098     -1.531169      3.634698
  H      -0.598730     -3.705285      3.688855
  H       1.209503     -5.191246      2.865856
  H       2.756131     -4.958746     -0.451344
  H       2.644941     -5.890370      1.051799
  H       4.752280     -3.817989     -0.919249
  H       6.938795     -2.883828     -0.202651
  H       7.557074     -2.860765      2.211650
  H       5.968883     -3.778485      3.900367
  H       3.780826     -4.694126      3.182034
  H       1.791519     -2.593116     -0.512176
  H      -0.033057     -1.131809      0.291401
  H      -7.169149     -5.369409      6.072793
  H      -8.675556     -4.497744      5.690748
  H      -8.244825     -5.950346      4.770580
  H      -6.765498     -3.255109      4.804171
  H      -7.335324     -3.168602      2.370862
  H      -8.437907     -4.545211      2.589829
  H     -10.640829     -4.217546      3.570603
  H     -12.365280     -2.678099      4.454907
  H     -11.677397      0.966238      5.216640
  H     -12.940341      0.029371      4.407304
  H     -14.623419     -0.932073      5.727733
  H     -15.481309     -1.718692      7.921954
  H     -13.985863     -1.731601      9.915998
  H     -11.628186     -0.951667      9.694357
  H     -10.772462     -0.181542      7.496038
  H      -9.479552      0.509366      4.547832
  H      -7.746350     -1.033497      3.676304
  H      -4.400156     -5.933883      7.231336
  H      -2.836496     -6.765903      7.418548
  H      -3.288287     -5.478555      8.547031
  H      -3.301795     -3.801894      6.758791
  H      -0.989653     -3.455856      6.380220
  H      -1.325899     -3.978182      8.033674
  H      -0.813941     -6.572177      8.558616
  H       0.964759     -8.256214      8.306005
  H       3.524102     -8.169553      5.525065
  H       2.570414     -9.338932      6.451460
  H       3.513030    -10.192264      8.413413
  H       5.112286    -10.034623     10.307548
  H       6.506448     -7.988861     10.597565
  H       6.285517     -6.105916      8.978825
  H       4.676266     -6.262553      7.097729
  H       2.581951     -6.069023      4.975448
  H       0.798121     -4.374403      5.229112
  N      -4.375541     -2.559539      4.839046
  H      -4.572187     -1.699292      5.358661
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.298931563037
  N      -3.270862     -3.347927      2.293205
  C      -2.922899     -4.244567      1.184584
  C      -2.645447     -5.633527      1.717668
  N      -3.657270     -5.975635      2.743207
  C      -4.954643     -6.367372      2.145406
  C      -6.051463     -6.113736      3.160155
  N      -5.856470     -4.791102      3.760345
  Mo     -4.061311     -4.021888      3.959900
  N      -2.898385     -5.056531      5.164999
  C      -2.234953     -6.279019      4.690277
  C      -3.146856     -6.982407      3.704596
  H      -2.007508     -6.950683      5.528883
  H      -1.264683     -6.032903      4.228463
  H      -4.006661     -7.403391      4.242213
  H      -2.630491     -7.800255      3.173828
  H      -7.028916     -6.170208      2.656664
  H      -6.055164     -6.892140      3.944008
  H      -5.120322     -5.731264      1.265519
  H      -4.932080     -7.419807      1.815217
  H      -2.019735     -3.881229      0.673199
  H      -3.737225     -4.253012      0.438160
  H      -1.662023     -5.635596      2.204442
  H      -2.635729     -6.386077      0.911201
  C      -3.272405     -1.500031      0.581912
  C      -3.023777     -1.902024      2.035643
  C      -1.618692     -1.474763      2.547239
  C      -0.474840     -2.313331      2.048785
  C      -0.093445     -3.459517      2.757991
  C       0.918482     -4.295964      2.289393
  C       1.603037     -4.002318      1.103310
  C       2.748119     -4.871053      0.632715
  C       4.094254     -4.354194      1.106212
  C       5.009797     -3.806922      0.200082
  C       6.242613     -3.314551      0.637378
  C       6.576156     -3.364303      1.991483
  C       5.669319     -3.909295      2.905376
  C       4.439754     -4.397704      2.464579
  C       1.238282     -2.844375      0.402093
  C       0.215627     -2.015317      0.864329
  C      -7.842647     -5.052101      5.254207
  C      -7.095513     -4.156060      4.267765
  C      -7.989337     -3.681851      3.093787
  C      -9.068740     -2.741467      3.562799
  C     -10.383242     -3.179281      3.777622
  C     -11.356865     -2.310963      4.267271
  C     -11.051045     -0.973204      4.554683
  C     -12.110629     -0.042731      5.105364
  C     -12.643360     -0.497514      6.448073
  C     -13.961545     -0.946933      6.588038
  C     -14.441378     -1.385815      7.825444
  C     -13.605204     -1.378912      8.942569
  C     -12.286782     -0.930731      8.814498
  C     -11.811528     -0.496521      7.577517
  C      -9.741080     -0.532734      4.331695
  C      -8.765049     -1.403342      3.844412
  C      -3.326330     -5.813718      7.492308
  C      -2.710472     -4.730613      6.601743
  C      -1.256491     -4.341436      6.982965
  C      -0.166755     -5.378603      6.866840
  C      -0.077041     -6.472657      7.743867
  C       0.933397     -7.422526      7.606028
  C       1.898052     -7.314075      6.593315
  C       3.014089     -8.328578      6.476308
  C       4.015168     -8.220850      7.609368
  C       4.170360     -9.258876      8.535323
  C       5.084902     -9.149391      9.586711
  C       5.857731     -7.995671      9.724035
  C       5.710758     -6.952922      8.804056
  C       4.795966     -7.065443      7.757794
  C       1.827882     -6.209316      5.738388
  C       0.818101     -5.255914      5.879432
  H      -4.270008     -1.817414      0.247593
  H      -2.524938     -1.910656     -0.109489
  H      -3.225188     -0.404942      0.508770
  H      -3.748417     -1.355251      2.652343
  H      -1.476321     -0.419497      2.267547
  H      -1.645663     -1.522349      3.646785
  H      -0.610202     -3.700205      3.689517
  H       1.191616     -5.188804      2.857629
  H       2.750714     -4.918745     -0.466022
  H       2.598398     -5.897246      1.003665
  H       4.756120     -3.769991     -0.862065
  H       6.944765     -2.893160     -0.084111
  H       7.538929     -2.982827      2.334774
  H       5.923587     -3.956120      3.965902
  H       3.734256     -4.814931      3.186889
  H       1.770887     -2.583150     -0.515306
  H      -0.044366     -1.116634      0.300075
  H      -7.179827     -5.366395      6.072865
  H      -8.685482     -4.495900      5.685404
  H      -8.251682     -5.949632      4.768400
  H      -6.774601     -3.253320      4.801916
  H      -7.338106     -3.172929      2.366012
  H      -8.442546     -4.547799      2.586921
  H     -10.646063     -4.217087      3.558373
  H     -12.372060     -2.676373      4.437866
  H     -11.685014      0.968540      5.196407
  H     -12.948086      0.026148      4.393486
  H     -14.621736     -0.949203      5.717326
  H     -15.473034     -1.730530      7.915754
  H     -13.978364     -1.717705      9.910313
  H     -11.627949     -0.917407      9.684776
  H     -10.778491     -0.152659      7.482370
  H      -9.484403      0.508900      4.538831
  H      -7.749777     -1.035245      3.672004
  H      -4.386003     -5.951216      7.235029
  H      -2.820473     -6.783911      7.403045
  H      -3.263714     -5.505691      8.545459
  H      -3.293935     -3.816132      6.766836
  H      -0.982114     -3.468575      6.370445
  H      -1.312875     -3.987319      8.025926
  H      -0.795196     -6.576356      8.559438
  H       0.988137     -8.256344      8.310057
  H       3.529215     -8.184671      5.513608
  H       2.592836     -9.345565      6.467973
  H       3.571145    -10.166387      8.428322
  H       5.194069     -9.969658     10.298373
  H       6.573616     -7.908161     10.542755
  H       6.314069     -6.048692      8.902814
  H       4.681407     -6.244243      7.045948
  H       2.584022     -6.086017      4.958708
  H       0.799356     -4.391892      5.212913
  N      -4.380957     -2.565810      4.856011
  H      -4.577892     -1.710094      5.383099
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.298932880331
  N      -3.286274     -3.328172      2.324818
  C      -2.946520     -4.210218      1.201819
  C      -2.660868     -5.605161      1.714317
  N      -3.667138     -5.966556      2.739349
  C      -4.965013     -6.359142      2.141876
  C      -6.060010     -6.115760      3.161770
  N      -5.867916     -4.795292      3.769276
  Mo     -4.072535     -4.029156      3.984187
  N      -2.903971     -5.078047      5.173550
  C      -2.236064     -6.289101      4.677679
  C      -3.147068     -6.983497      3.685130
  H      -1.999426     -6.971302      5.505346
  H      -1.269180     -6.030573      4.215005
  H      -4.003071     -7.418971      4.217284
  H      -2.626063     -7.789048      3.140367
  H      -7.040074     -6.172534      2.664081
  H      -6.056820     -6.899102      3.940716
  H      -5.135466     -5.720067      1.265163
  H      -4.938525     -7.409874      1.806728
  H      -2.049405     -3.837623      0.686651
  H      -3.768001     -4.212185      0.463179
  H      -1.674945     -5.612043      2.195718
  H      -2.653604     -6.345548      0.896609
  C      -3.307574     -1.457645      0.640576
  C      -3.042774     -1.880178      2.085903
  C      -1.631601     -1.457752      2.587766
  C      -0.493166     -2.290252      2.068017
  C      -0.106738     -3.446054      2.759693
  C       0.899529     -4.277348      2.272385
  C       1.573364     -3.970912      1.082392
  C       2.712538     -4.835434      0.589800
  C       4.055544     -4.394055      1.143097
  C       4.992952     -3.761456      0.317984
  C       6.222570     -3.334472      0.826651
  C       6.532125     -3.535970      2.172421
  C       5.604025     -4.167319      3.005439
  C       4.377718     -4.589906      2.493247
  C       1.201596     -2.805725      0.397792
  C       0.185554     -1.979523      0.880645
  C      -7.869216     -5.051757      5.243290
  C      -7.109757     -4.158245      4.263591
  C      -7.993108     -3.683265      3.081201
  C      -9.071474     -2.737313      3.541365
  C     -10.390265     -3.168998      3.741815
  C     -11.364359     -2.297161      4.224175
  C     -11.054408     -0.961967      4.518661
  C     -12.113436     -0.027998      5.064228
  C     -12.643400     -0.475425      6.410332
  C     -13.953702     -0.947466      6.550154
  C     -14.430200     -1.382200      7.790183
  C     -13.598721     -1.348331      8.910263
  C     -12.288370     -0.877269      8.782409
  C     -11.816324     -0.447205      7.542744
  C      -9.740096     -0.527568      4.309665
  C      -8.763753     -1.401597      3.829523
  C      -3.301329     -5.859474      7.497608
  C      -2.698647     -4.766465      6.610065
  C      -1.239591     -4.381661      6.976929
  C      -0.156804     -5.426264      6.866317
  C      -0.054888     -6.497729      7.769372
  C       0.954299     -7.450634      7.641993
  C       1.900817     -7.371402      6.609872
  C       3.019441     -8.383959      6.504805
  C       4.068494     -8.198738      7.582953
  C       4.284907     -9.179584      8.557733
  C       5.247380     -8.997223      9.554814
  C       6.007241     -7.827352      9.587987
  C       5.799067     -6.841367      8.618669
  C       4.836680     -7.026363      7.627058
  C       1.814552     -6.292290      5.724418
  C       0.811098     -5.332018      5.858978
  H      -4.307089     -1.773800      0.310880
  H      -2.565161     -1.855025     -0.064083
  H      -3.265235     -0.361416      0.583281
  H      -3.760631     -1.341549      2.717489
  H      -1.492463     -0.399397      2.318563
  H      -1.647353     -1.517194      3.686915
  H      -0.618868     -3.699368      3.690441
  H       1.176171     -5.177637      2.827115
  H       2.753766     -4.798728     -0.508358
  H       2.523361     -5.881921      0.875993
  H       4.758814     -3.604416     -0.737634
  H       6.941322     -2.845188      0.167043
  H       7.492687     -3.206350      2.571049
  H       5.838878     -4.334497      4.058316
  H       3.657632     -5.077333      3.153867
  H       1.723392     -2.535815     -0.523222
  H      -0.077717     -1.073299      0.330231
  H      -7.215874     -5.365972      6.069494
  H      -8.715858     -4.493902      5.664654
  H      -8.274343     -5.949075      4.753674
  H      -6.794718     -3.254722      4.799936
  H      -7.334727     -3.180143      2.355835
  H      -8.448835     -4.547694      2.573988
  H     -10.655877     -4.204771      3.516577
  H     -12.383015     -2.657871      4.383557
  H     -11.688054      0.983906      5.148098
  H     -12.952096      0.035882      4.353364
  H     -14.610600     -0.970858      5.677276
  H     -15.455767     -1.744649      7.880285
  H     -13.969422     -1.683639      9.880144
  H     -11.633350     -0.842553      9.654950
  H     -10.789388     -0.085443      7.448184
  H      -9.480577      0.512263      4.522118
  H      -7.745013     -1.038236      3.667999
  H      -4.365052     -5.992400      7.255221
  H      -2.797560     -6.828653      7.386451
  H      -3.221065     -5.566264      8.553688
  H      -3.279327     -3.853452      6.792320
  H      -0.964939     -3.516752      6.353145
  H      -1.287145     -4.015422      8.015951
  H      -0.761355     -6.580044      8.597678
  H       1.021073     -8.264829      8.367612
  H       3.491841     -8.292779      5.514069
  H       2.608988     -9.402958      6.573778
  H       3.696050    -10.099667      8.532175
  H       5.403872     -9.773472     10.305873
  H       6.760263     -7.683275     10.364282
  H       6.391731     -5.924968      8.636002
  H       4.675239     -6.249141      6.875973
  H       2.556052     -6.193115      4.927734
  H       0.783074     -4.484199      5.172234
  N      -4.394685     -2.589024      4.902832
  H      -4.592665     -1.743853      5.446532
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.298991216701
  N      -3.277175     -3.343257      2.315826
  C      -2.932606     -4.233623      1.200990
  C      -2.652644     -5.625009      1.725930
  N      -3.663032     -5.975056      2.750353
  C      -4.960212     -6.366677      2.151593
  C      -6.057350     -6.116211      3.166978
  N      -5.863029     -4.794147      3.769465
  Mo     -4.067931     -4.027548      3.978551
  N      -2.904309     -5.069117      5.177339
  C      -2.238043     -6.286413      4.694172
  C      -3.149109     -6.986102      3.705387
  H      -2.006631     -6.962564      5.528168
  H      -1.268899     -6.034904      4.232572
  H      -4.007717     -7.413081      4.240356
  H      -2.631117     -7.799207      3.168925
  H      -7.035548     -6.172447      2.665293
  H      -6.059438     -6.896567      3.948941
  H      -5.126391     -5.729737      1.272423
  H      -4.936092     -7.418498      1.819596
  H      -2.031772     -3.866862      0.688067
  H      -3.749395     -4.239261      0.457196
  H      -1.668700     -5.629338      2.211505
  H      -2.642730     -6.372759      0.914916
  C      -3.287836     -1.484335      0.617574
  C      -3.029959     -1.896188      2.066996
  C      -1.620635     -1.473600      2.571773
  C      -0.479879     -2.308332      2.060099
  C      -0.093972     -3.459261      2.760022
  C       0.915797     -4.291972      2.281388
  C       1.593900     -3.990867      1.092936
  C       2.737703     -4.854829      0.610078
  C       4.081834     -4.370833      1.122608
  C       5.000452     -3.765328      0.257165
  C       6.230539     -3.300010      0.730051
  C       6.558958     -3.435644      2.079663
  C       5.649615     -4.039769      2.952822
  C       4.422709     -4.500863      2.476383
  C       1.223210     -2.829846      0.400290
  C       0.203107     -2.003272      0.873505
  C      -7.859344     -5.049332      5.250716
  C      -7.103563     -4.155904      4.268311
  C      -7.989767     -3.680933      3.088651
  C      -9.069255     -2.737330      3.551078
  C     -10.386731     -3.171300      3.755575
  C     -11.361196     -2.300719      4.239581
  C     -11.053190     -0.964392      4.531500
  C     -12.113067     -0.031740      5.077875
  C     -12.646049     -0.482443      6.421831
  C     -13.960113     -0.944583      6.559977
  C     -14.439628     -1.381386      7.798224
  C     -13.607366     -1.359590      8.918122
  C     -12.293243     -0.898438      8.791954
  C     -11.818237     -0.466294      7.554078
  C      -9.740245     -0.527731      4.318465
  C      -8.763409     -1.400617      3.836898
  C      -3.319412     -5.839834      7.502361
  C      -2.710680     -4.750346      6.614842
  C      -1.254992     -4.362269      6.990715
  C      -0.167646     -5.401578      6.873219
  C      -0.071653     -6.488196      7.758728
  C       0.937201     -7.440021      7.621027
  C       1.892846     -7.341707      6.598920
  C       3.009089     -8.355818      6.482267
  C       4.040522     -8.209042      7.583410
  C       4.226987     -9.216856      8.536572
  C       5.171114     -9.070938      9.556973
  C       5.942667     -7.910869      9.635435
  C       5.764633     -6.898093      8.687876
  C       4.820267     -7.046743      7.672861
  C       1.815243     -6.245180      5.733978
  C       0.808548     -5.289039      5.875724
  H      -4.287272     -1.799948      0.286964
  H      -2.544157     -1.889705     -0.081117
  H      -3.241739     -0.388708      0.551321
  H      -3.749474     -1.352318      2.692103
  H      -1.479914     -0.416239      2.299169
  H      -1.640235     -1.528777      3.671174
  H      -0.607154     -3.706945      3.691710
  H       1.192120     -5.187931      2.843152
  H       2.757810     -4.859874     -0.489458
  H       2.571682     -5.892758      0.938890
  H       4.751067     -3.660476     -0.801492
  H       6.934834     -2.832601      0.039622
  H       7.519883     -3.075799      2.450472
  H       5.899712     -4.154936      4.009205
  H       3.716510     -4.966368      3.167632
  H       1.749235     -2.563776     -0.519525
  H      -0.060257     -1.101194      0.316221
  H      -7.203214     -5.362933      6.075032
  H      -8.704891     -4.491612      5.674627
  H      -8.265776     -5.947126      4.763070
  H      -6.784848     -3.253155      4.803698
  H      -7.333481     -3.174903      2.363316
  H      -8.443426     -4.545912      2.580486
  H     -10.651087     -4.207973      3.532652
  H     -12.378695     -2.663383      4.402317
  H     -11.687575      0.979881      5.165437
  H     -12.950233      0.034690      4.365404
  H     -14.617400     -0.958472      5.687126
  H     -15.468079     -1.736042      7.887048
  H     -13.980353     -1.696616      9.886590
  H     -11.637581     -0.873210      9.664405
  H     -10.788477     -0.112168      7.460627
  H      -9.481937      0.512848      4.529051
  H      -7.745769     -1.035297      3.672473
  H      -4.380177     -5.978140      7.249999
  H      -2.811358     -6.808072      7.404056
  H      -3.251582     -5.538806      8.557200
  H      -3.294630     -3.837683      6.788023
  H      -0.981533     -3.490215      6.376493
  H      -1.307572     -4.006551      8.033298
  H      -0.784240     -6.584983      8.580121
  H       0.997079     -8.267932      8.331636
  H       3.497859     -8.238901      5.502204
  H       2.592490     -9.374129      6.515216
  H       3.628589    -10.129180      8.475752
  H       5.304272     -9.867979     10.290643
  H       6.681566     -7.795227     10.429907
  H       6.366594     -5.989078      8.740672
  H       4.682004     -6.248557      6.939258
  H       2.563696     -6.131162      4.945612
  H       0.785542     -4.430455      5.202243
  N      -4.389244     -2.577834      4.883757
  H      -4.586965     -1.726718      5.418038
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.299033890479
  N      -3.277366     -3.347994      2.318945
  C      -2.933207     -4.238227      1.203810
  C      -2.656124     -5.630098      1.728882
  N      -3.667849     -5.978695      2.752367
  C      -4.965145     -6.367493      2.152292
  C      -6.062769     -6.115382      3.166540
  N      -5.866094     -4.793843      3.769406
  Mo     -4.070252     -4.030725      3.980646
  N      -2.909202     -5.074567      5.179134
  C      -2.244223     -6.292852      4.696301
  C      -3.156262     -6.990908      3.707324
  H      -2.013924     -6.969672      5.530015
  H      -1.274519     -6.042962      4.235118
  H      -4.015902     -7.415963      4.242331
  H      -2.640470     -7.805548      3.171009
  H      -7.040594     -6.169677      2.663911
  H      -6.067091     -6.896261      3.947992
  H      -5.129054     -5.729584      1.273346
  H      -4.942730     -7.419048      1.819315
  H      -2.031481     -3.872998      0.691378
  H      -3.749119     -4.242508      0.459015
  H      -1.672756     -5.635780      2.215670
  H      -2.645648     -6.378075      0.918025
  C      -3.283542     -1.487466      0.622274
  C      -3.026639     -1.900700      2.071349
  C      -1.616569     -1.482313      2.576548
  C      -0.476439     -2.317286      2.063658
  C      -0.092536     -3.470018      2.762050
  C       0.917272     -4.302876      2.283785
  C       1.598216     -3.999711      1.097553
  C       2.743944     -4.861851      0.615668
  C       4.085137     -4.377962      1.135321
  C       4.997725     -3.747530      0.281239
  C       6.223864     -3.280483      0.762551
  C       6.554347     -3.439385      2.109242
  C       5.651293     -4.068947      2.970898
  C       4.428264     -4.531776      2.486025
  C       1.229562     -2.837084      0.406511
  C       0.208729     -2.010686      0.878832
  C      -7.865195     -5.046296      5.247478
  C      -7.105953     -4.152965      4.267675
  C      -7.989061     -3.674086      3.087533
  C      -9.068409     -2.730200      3.549800
  C     -10.387231     -3.162510      3.749361
  C     -11.361589     -2.291683      4.233234
  C     -11.052189     -0.956669      4.529981
  C     -12.111881     -0.024021      5.076857
  C     -12.646679     -0.477315      6.419298
  C     -13.960548     -0.941060      6.554574
  C     -14.441489     -1.380784      7.791277
  C     -13.610887     -1.360341      8.912508
  C     -12.297063     -0.897440      8.789260
  C     -11.820621     -0.462375      7.552889
  C      -9.737906     -0.521611      4.321718
  C      -8.761159     -1.394792      3.840308
  C      -3.327001     -5.848382      7.503043
  C      -2.718072     -4.757230      6.617886
  C      -1.263370     -4.367658      6.996446
  C      -0.174195     -5.404914      6.876918
  C      -0.076288     -6.492557      7.760936
  C       0.932513     -7.444175      7.620364
  C       1.887151     -7.343805      6.597582
  C       3.003282     -8.357644      6.477756
  C       4.046969     -8.198881      7.565929
  C       4.237358     -9.192549      8.533028
  C       5.192189     -9.035676      9.541829
  C       5.970900     -7.878903      9.594336
  C       5.789224     -6.880242      8.632552
  C       4.833970     -7.039623      7.629299
  C       1.808568     -6.245269      5.734990
  C       0.801342     -5.290092      5.878891
  H      -4.283696     -1.800795      0.291537
  H      -2.540618     -1.894137     -0.076485
  H      -3.235093     -0.391893      0.556144
  H      -3.744564     -1.355818      2.697332
  H      -1.474146     -0.424342      2.306991
  H      -1.636229     -1.540215      3.675882
  H      -0.607215     -3.718742      3.692658
  H       1.191571     -5.199825      2.844832
  H       2.767593     -4.862809     -0.483873
  H       2.578133     -5.901116      0.940214
  H       4.746647     -3.624563     -0.775104
  H       6.923638     -2.793729      0.080906
  H       7.512335     -3.078255      2.486446
  H       5.903269     -4.202746      4.024681
  H       3.727126     -5.018198      3.168158
  H       1.757612     -2.569788     -0.511835
  H      -0.053308     -1.107687      0.322334
  H      -7.211525     -5.361419      6.073211
  H      -8.711166     -4.487960      5.669825
  H      -8.271538     -5.943179      4.758060
  H      -6.785296     -3.252152      4.805101
  H      -7.330699     -3.166777      2.364895
  H      -8.442364     -4.537312      2.576046
  H     -10.652721     -4.198158      3.522842
  H     -12.380102     -2.653295      4.392171
  H     -11.685546      0.987029      5.167064
  H     -12.948136      0.044807      4.363524
  H     -14.616505     -0.953802      5.680662
  H     -15.469765     -1.736597      7.877871
  H     -13.984988     -1.699640      9.879789
  H     -11.642752     -0.873143      9.662793
  H     -10.791125     -0.106771      7.461686
  H      -9.478364      0.517934      4.536060
  H      -7.742476     -1.030506      3.679840
  H      -4.386509     -5.989948      7.247156
  H      -2.815542     -6.815006      7.407079
  H      -3.263887     -5.546978      8.558113
  H      -3.303894     -3.845730      6.790880
  H      -0.990774     -3.492925      6.385669
  H      -1.317442     -4.015584      8.040254
  H      -0.787959     -6.590877      8.582914
  H       0.992949     -8.273582      8.329232
  H       3.480968     -8.250032      5.491148
  H       2.588120     -9.375882      6.525518
  H       3.633096    -10.102172      8.492644
  H       5.328223     -9.821839     10.286678
  H       6.718282     -7.755004     10.379614
  H       6.396673     -5.973896      8.665083
  H       4.693328     -6.252165      6.884528
  H       2.556221     -6.129889      4.946005
  H       0.777783     -4.430779      5.206384
  N      -4.390023     -2.580248      4.885829
  H      -4.586902     -1.729122      5.420363
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.299135669696
  N      -3.275903     -3.362126      2.332368
  C      -2.931164     -4.253725      1.218615
  C      -2.659712     -5.645436      1.746617
  N      -3.675300     -5.989525      2.767538
  C      -4.971762     -6.373408      2.163546
  C      -6.071032     -6.116171      3.173872
  N      -5.870445     -4.794353      3.774333
  Mo     -4.073699     -4.038979      3.992027
  N      -2.919113     -5.085232      5.192057
  C      -2.256383     -6.306457      4.712822
  C      -3.169959     -7.002833      3.724451
  H      -2.028401     -6.983374      5.547114
  H      -1.285385     -6.060707      4.252332
  H      -4.032249     -7.421998      4.260180
  H      -2.659524     -7.822355      3.190274
  H      -7.047628     -6.168318      2.668532
  H      -6.079984     -6.896262      3.956081
  H      -5.129743     -5.734848      1.283875
  H      -4.952338     -7.424956      1.830187
  H      -2.027510     -3.892304      0.706855
  H      -3.744699     -4.257179      0.471112
  H      -1.678078     -5.652171      2.237195
  H      -2.645997     -6.395654      0.937712
  C      -3.277640     -1.500959      0.635817
  C      -3.020749     -1.913883      2.084590
  C      -1.610040     -1.500513      2.588459
  C      -0.469668     -2.333382      2.072208
  C      -0.085445     -3.487922      2.768382
  C       0.925349     -4.319600      2.290135
  C       1.608515     -4.012604      1.106365
  C       2.759254     -4.869059      0.624814
  C       4.089441     -4.394102      1.177995
  C       4.973476     -3.653024      0.384459
  C       6.183678     -3.187353      0.905478
  C       6.526944     -3.459030      2.231223
  C       5.653675     -4.201391      3.031491
  C       4.446134     -4.662472      2.506981
  C       1.240515     -2.848112      0.418382
  C       0.217110     -2.023607      0.889499
  C      -7.879776     -5.038009      5.240363
  C      -7.109820     -4.146183      4.267591
  C      -7.982149     -3.659374      3.083560
  C      -9.062813     -2.714734      3.541516
  C     -10.385328     -3.143038      3.725285
  C     -11.360989     -2.271589      4.205656
  C     -11.049447     -0.939647      4.514446
  C     -12.110238     -0.007163      5.059978
  C     -12.646484     -0.463262      6.401161
  C     -13.956582     -0.939372      6.531809
  C     -14.437812     -1.383436      7.766965
  C     -13.611382     -1.354870      8.891319
  C     -12.301654     -0.879018      8.772843
  C     -11.824845     -0.439699      7.537920
  C      -9.731513     -0.508337      4.321265
  C      -8.753362     -1.382320      3.843643
  C      -3.346790     -5.861214      7.514013
  C      -2.735582     -4.768188      6.633459
  C      -1.283169     -4.377582      7.018645
  C      -0.193643     -5.414072      6.894781
  C      -0.095290     -6.503416      7.776438
  C       0.906821     -7.461289      7.627166
  C       1.856240     -7.363635      6.599591
  C       2.964967     -8.384232      6.469930
  C       4.058454     -8.181308      7.501478
  C       4.255930     -9.108558      8.530957
  C       5.253362     -8.910901      9.490273
  C       6.068729     -7.780037      9.429492
  C       5.880824     -6.847761      8.404261
  C       4.882628     -7.047249      7.450780
  C       1.779622     -6.260736      5.741514
  C       0.777744     -5.301401      5.892192
  H      -4.278488     -1.813223      0.305866
  H      -2.535267     -1.909339     -0.062548
  H      -3.227643     -0.405472      0.567598
  H      -3.735805     -1.367795      2.712637
  H      -1.467260     -0.441093      2.324061
  H      -1.627954     -1.563054      3.687768
  H      -0.599696     -3.737548      3.699068
  H       1.198633     -5.216742      2.851090
  H       2.798314     -4.847223     -0.474198
  H       2.589731     -5.914374      0.926389
  H       4.712432     -3.442259     -0.655571
  H       6.862003     -2.614377      0.270686
  H       7.473255     -3.099424      2.638406
  H       5.917018     -4.425590      4.067127
  H       3.769315     -5.241771      3.139726
  H       1.769959     -2.578792     -0.498707
  H      -0.046032     -1.120725      0.333121
  H      -7.234650     -5.354888      6.072218
  H      -8.728569     -4.477957      5.654994
  H      -8.283528     -5.933858      4.747009
  H      -6.785202     -3.249628      4.809634
  H      -7.317164     -3.149435      2.368666
  H      -8.432496     -4.519315      2.563888
  H     -10.652606     -4.176354      3.489864
  H     -12.382257     -2.630837      4.352487
  H     -11.683877      1.003671      5.152545
  H     -12.945280      0.062828      4.345350
  H     -14.609313     -0.957939      5.655476
  H     -15.463170     -1.748651      7.850007
  H     -13.985764     -1.697468      9.857422
  H     -11.650853     -0.847876      9.648879
  H     -10.798612     -0.073557      7.450378
  H      -9.469852      0.528807      4.544927
  H      -7.731878     -1.020359      3.695558
  H      -4.402352     -6.012172      7.247339
  H      -2.826062     -6.823724      7.428223
  H      -3.298196     -5.555614      8.568798
  H      -3.324934     -3.858377      6.803401
  H      -1.010049     -3.497772      6.415532
  H      -1.340361     -4.033816      8.065262
  H      -0.802831     -6.599539      8.602172
  H       0.965133     -8.293875      8.332621
  H       3.396819     -8.322116      5.458593
  H       2.550484     -9.397306      6.582797
  H       3.622182     -9.997540      8.579764
  H       5.394385     -9.645888     10.284928
  H       6.849823     -7.625383     10.175627
  H       6.516674     -5.962213      8.348090
  H       4.739284     -6.310435      6.656029
  H       2.523149     -6.148295      4.948288
  H       0.755703     -4.442181      5.219595
  N      -4.391573     -2.585127      4.894752
  H      -4.587698     -1.733937      5.429276
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.299241245179
  N      -3.276174     -3.366497      2.339755
  C      -2.933309     -4.259252      1.226252
  C      -2.661461     -5.650451      1.755120
  N      -3.676159     -5.993474      2.777116
  C      -4.972726     -6.378638      2.174601
  C      -6.071156     -6.119103      3.185035
  N      -5.870953     -4.795102      3.780636
  Mo     -4.074596     -4.040163      3.999517
  N      -2.920503     -5.085797      5.199766
  C      -2.255960     -6.306588      4.721211
  C      -3.169670     -7.005289      3.734694
  H      -2.026183     -6.982817      5.555472
  H      -1.285914     -6.059676      4.259513
  H      -4.031205     -7.423615      4.272360
  H      -2.659862     -7.825895      3.201547
  H      -7.047920     -6.174024      2.680235
  H      -6.078637     -6.896500      3.969909
  H      -5.131243     -5.741418      1.294014
  H      -4.953676     -7.430752      1.842968
  H      -2.030397     -3.898964      0.712364
  H      -3.748153     -4.263209      0.480156
  H      -1.679675     -5.655788      2.245535
  H      -2.646914     -6.401691      0.947171
  C      -3.280828     -1.507523      0.640606
  C      -3.020389     -1.918099      2.089230
  C      -1.608780     -1.505413      2.589293
  C      -0.469135     -2.337766      2.070654
  C      -0.083888     -3.491868      2.767202
  C       0.926234     -4.324065      2.289018
  C       1.607895     -4.018134      1.104151
  C       2.759026     -4.874686      0.622270
  C       4.081465     -4.422174      1.211250
  C       4.948781     -3.598697      0.483032
  C       6.147941     -3.150788      1.043289
  C       6.497454     -3.523859      2.342735
  C       5.642149     -4.350584      3.076729
  C       4.445012     -4.793152      2.513375
  C       1.239173     -2.854141      0.415834
  C       0.216065     -2.028961      0.887032
  C      -7.883068     -5.033969      5.244147
  C      -7.111100     -4.144762      4.270683
  C      -7.980235     -3.660291      3.083783
  C      -9.063196     -2.715967      3.536993
  C     -10.386395     -3.144177      3.715804
  C     -11.364010     -2.272327      4.191560
  C     -11.053833     -0.940075      4.500395
  C     -12.116535     -0.007348      5.042080
  C     -12.646879     -0.456819      6.387970
  C     -13.951617     -0.946008      6.524124
  C     -14.426702     -1.384654      7.763596
  C     -13.599484     -1.337348      8.886788
  C     -12.295225     -0.848052      8.762841
  C     -11.824481     -0.414233      7.523613
  C      -9.735188     -0.508798      4.311968
  C      -8.755062     -1.383224      3.839182
  C      -3.355004     -5.869746      7.517783
  C      -2.743680     -4.772042      6.643278
  C      -1.294442     -4.376822      7.035517
  C      -0.198947     -5.405777      6.900376
  C      -0.100363     -6.509464      7.763789
  C       0.903205     -7.463718      7.599905
  C       1.856515     -7.345466      6.578273
  C       2.967481     -8.361614      6.433667
  C       4.076464     -8.150149      7.447318
  C       4.268308     -9.055307      8.497320
  C       5.276577     -8.850392      9.443588
  C       6.108542     -7.734037      9.349310
  C       5.926503     -6.823830      8.303358
  C       4.917712     -7.030828      7.362433
  C       1.781514     -6.226437      5.740942
  C       0.776034     -5.273158      5.903592
  H      -4.282691     -1.820008      0.313937
  H      -2.540414     -1.917689     -0.058733
  H      -3.230422     -0.412208      0.569856
  H      -3.733137     -1.371077      2.719055
  H      -1.467056     -0.445786      2.324947
  H      -1.623568     -1.568557      3.688649
  H      -0.596253     -3.739633      3.699398
  H       1.199791     -5.220015      2.851627
  H       2.815903     -4.827438     -0.475137
  H       2.577392     -5.924916      0.897618
  H       4.683329     -3.308856     -0.536637
  H       6.813711     -2.512892      0.459153
  H       7.435771     -3.178429      2.779609
  H       5.911600     -4.655822      4.089899
  H       3.784038     -5.443138      3.092000
  H       1.766904     -2.586291     -0.502667
  H      -0.048401     -1.127289      0.329295
  H      -7.240406     -5.347162      6.079285
  H      -8.733964     -4.473371      5.653746
  H      -8.283969     -5.932100      4.752724
  H      -6.785874     -3.247461      4.811142
  H      -7.313662     -3.150121      2.370504
  H      -8.427331     -4.521610      2.563582
  H     -10.652660     -4.177774      3.480433
  H     -12.385820     -2.631624      4.334505
  H     -11.693214      1.005376      5.127062
  H     -12.953771      0.054778      4.329394
  H     -14.605099     -0.978864      5.648763
  H     -15.448005     -1.760073      7.850985
  H     -13.969165     -1.675575      9.856237
  H     -11.644009     -0.801947      9.637910
  H     -10.802528     -0.037289      7.431807
  H      -9.474408      0.528586      4.535539
  H      -7.733115     -1.021139      3.694629
  H      -4.407837     -6.026428      7.243800
  H      -2.828175     -6.829045      7.434931
  H      -3.315629     -5.564794      8.573186
  H      -3.337783     -3.865278      6.813246
  H      -1.025439     -3.488190      6.443737
  H      -1.355443     -4.046507      8.086313
  H      -0.809903     -6.621042      8.585745
  H       0.959687     -8.309327      8.289860
  H       3.382554     -8.303374      5.415199
  H       2.558327     -9.375106      6.559751
  H       3.621360     -9.932841      8.572665
  H       5.413178     -9.568486     10.254306
  H       6.898256     -7.573867     10.085130
  H       6.575406     -5.949901      8.220687
  H       4.779919     -6.310668      6.551570
  H       2.527556     -6.098186      4.952635
  H       0.754261     -4.403662      5.244360
  N      -4.392104     -2.584699      4.900414
  H      -4.588606     -1.733668      5.434894
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.299623007360
  N      -3.279965     -3.335915      2.315476
  C      -2.947303     -4.227583      1.197781
  C      -2.682200     -5.623143      1.719251
  N      -3.697025     -5.966688      2.741157
  C      -4.996052     -6.346489      2.138104
  C      -6.092917     -6.083490      3.150374
  N      -5.888533     -4.760833      3.749022
  Mo     -4.086319     -4.015969      3.971750
  N      -2.937001     -5.069960      5.172408
  C      -2.276383     -6.289789      4.686948
  C      -3.192052     -6.982721      3.696375
  H      -2.047378     -6.968784      5.519142
  H      -1.306107     -6.042783      4.225349
  H      -4.054656     -7.402960      4.230453
  H      -2.680685     -7.799931      3.159827
  H      -7.071397     -6.133920      2.648883
  H      -6.100997     -6.861460      3.934622
  H      -5.153802     -5.709491      1.257401
  H      -4.980616     -7.398957      1.807853
  H      -2.043008     -3.870465      0.684312
  H      -3.765040     -4.222092      0.454901
  H      -1.700238     -5.637801      2.207269
  H      -2.676505     -6.369163      0.906676
  C      -3.250222     -1.467575      0.627371
  C      -3.002841     -1.892472      2.074503
  C      -1.586372     -1.501292      2.586449
  C      -0.455054     -2.345935      2.068379
  C      -0.099215     -3.518129      2.750286
  C       0.900880     -4.360733      2.270780
  C       1.604123     -4.048007      1.099426
  C       2.739658     -4.925973      0.614720
  C       4.048047     -4.604760      1.311564
  C       4.963803     -3.714566      0.737898
  C       6.149440     -3.384522      1.398342
  C       6.438149     -3.943675      2.645072
  C       5.535991     -4.840546      3.223228
  C       4.353047     -5.166728      2.558961
  C       1.266182     -2.865295      0.427450
  C       0.251632     -2.029700      0.899842
  C      -7.898438     -5.004815      5.211680
  C      -7.125853     -4.111565      4.242444
  C      -7.998907     -3.618915      3.060471
  C      -9.083829     -2.684303      3.528329
  C     -10.403954     -3.122204      3.704680
  C     -11.384098     -2.263778      4.198714
  C     -11.078630     -0.936694      4.531615
  C     -12.142473     -0.020644      5.097994
  C     -12.658909     -0.497767      6.439447
  C     -13.956672     -1.005004      6.574412
  C     -14.418899     -1.471555      7.808245
  C     -13.585613     -1.434898      8.926959
  C     -12.288157     -0.927986      8.804199
  C     -11.830263     -0.465916      7.570585
  C      -9.762986     -0.495336      4.345721
  C      -8.780984     -1.355498      3.851891
  C      -3.351709     -5.864024      7.490720
  C      -2.754697     -4.759784      6.613668
  C      -1.307488     -4.350564      6.998731
  C      -0.198011     -5.361719      6.853222
  C      -0.075861     -6.469398      7.708039
  C       0.952808     -7.395780      7.540573
  C       1.902540     -7.248394      6.518892
  C       3.041157     -8.232488      6.365933
  C       4.146204     -7.994296      7.375868
  C       4.373338     -8.900007      8.418760
  C       5.380980     -8.669972      9.359411
  C       6.177042     -7.527399      9.266501
  C       5.959524     -6.617201      8.227792
  C       4.951370     -6.849387      7.292518
  C       1.799321     -6.128592      5.686893
  C       0.772808     -5.200242      5.856906
  H      -4.253958     -1.764221      0.292443
  H      -2.511379     -1.881543     -0.071532
  H      -3.185201     -0.372540      0.567188
  H      -3.711829     -1.338359      2.702734
  H      -1.428366     -0.442178      2.330338
  H      -1.609776     -1.571667      3.684891
  H      -0.630200     -3.773419      3.669468
  H       1.154509     -5.268077      2.824402
  H       2.863202     -4.791427     -0.469714
  H       2.489444     -5.983745      0.788588
  H       4.746160     -3.274812     -0.238291
  H       6.852383     -2.690213      0.934735
  H       7.365924     -3.689549      3.159846
  H       5.759007     -5.295767      4.190474
  H       3.657860     -5.878169      3.011151
  H       1.808495     -2.591943     -0.480483
  H       0.013844     -1.112197      0.356474
  H      -7.254832     -5.324960      6.043214
  H      -8.746801     -4.444576      5.626529
  H      -8.302659     -5.898620      4.714914
  H      -6.801844     -3.216450      4.787382
  H      -7.335710     -3.101497      2.349621
  H      -8.447584     -4.475916      2.534618
  H     -10.665670     -4.152695      3.452159
  H     -12.403503     -2.630239      4.339266
  H     -11.725119      0.993135      5.197287
  H     -12.986068      0.047503      4.393603
  H     -14.615055     -1.030786      5.702663
  H     -15.434805     -1.861170      7.894730
  H     -13.945241     -1.795221      9.892071
  H     -11.632212     -0.890152      9.675962
  H     -10.813372     -0.075873      7.479796
  H      -9.506552      0.538766      4.587940
  H      -7.761167     -0.986814      3.710277
  H      -4.406444     -6.022931      7.225971
  H      -2.822732     -6.821476      7.396227
  H      -3.302153     -5.564298      8.546907
  H      -3.352919     -3.857075      6.790859
  H      -1.053679     -3.458163      6.406064
  H      -1.366312     -4.021627      8.049722
  H      -0.783642     -6.603858      8.528415
  H       1.029420     -8.244411      8.224598
  H       3.451720     -8.152363      5.347245
  H       2.663196     -9.259299      6.483606
  H       3.756928     -9.799304      8.491202
  H       5.545836     -9.388328     10.164402
  H       6.966234     -7.346628      9.997876
  H       6.580157     -5.723046      8.146029
  H       4.784138     -6.129801      6.486832
  H       2.544362     -5.969934      4.903958
  H       0.729633     -4.325692      5.205538
  N      -4.397802     -2.566142      4.878633
  H      -4.591379     -1.717748      5.418917
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.299650482536
  N      -3.278689     -3.293863      2.292733
  C      -2.956057     -4.182061      1.169000
  C      -2.697283     -5.582998      1.679865
  N      -3.712573     -5.929923      2.700514
  C      -5.013589     -6.304165      2.095493
  C      -6.109719     -6.039932      3.109445
  N      -5.902343     -4.719517      3.713754
  Mo     -4.094492     -3.984593      3.943348
  N      -2.950164     -5.048901      5.143384
  C      -2.292546     -6.266137      4.648564
  C      -3.208818     -6.951789      3.651597
  H      -2.064301     -6.949375      5.477489
  H      -1.321904     -6.017344      4.188197
  H      -4.072558     -7.376304      4.180029
  H      -2.694201     -7.763484      3.110153
  H      -7.089735     -6.085408      2.611025
  H      -6.118289     -6.819846      3.891702
  H      -5.170563     -5.666426      1.215386
  H      -5.000845     -7.356550      1.765367
  H      -2.050427     -3.826690      0.656927
  H      -3.776657     -4.165659      0.429482
  H      -1.715222     -5.608070      2.165425
  H      -2.700464     -6.321569      0.860830
  C      -3.211057     -1.413836      0.619658
  C      -2.978714     -1.855964      2.064544
  C      -1.557537     -1.489178      2.590652
  C      -0.436423     -2.348567      2.073962
  C      -0.115592     -3.539414      2.740657
  C       0.871522     -4.395691      2.260733
  C       1.599377     -4.079177      1.104571
  C       2.715076     -4.983245      0.617865
  C       3.994500     -4.810945      1.414386
  C       4.965768     -3.889101      1.006495
  C       6.125374     -3.692548      1.758715
  C       6.333400     -4.418607      2.933544
  C       5.377027     -5.350169      3.344424
  C       4.221078     -5.544355      2.587049
  C       1.297994     -2.877185      0.449514
  C       0.294688     -2.027637      0.922270
  C      -7.910849     -4.972706      5.173268
  C      -7.137495     -4.073199      4.210467
  C      -8.014509     -3.570969      3.033909
  C      -9.102425     -2.648565      3.518137
  C     -10.418889     -3.098281      3.690224
  C     -11.402605     -2.256412      4.204604
  C     -11.103349     -0.935841      4.565879
  C     -12.169246     -0.040366      5.159576
  C     -12.672306     -0.550942      6.493398
  C     -13.962584     -1.077698      6.623257
  C     -14.412410     -1.577751      7.848189
  C     -13.574007     -1.556031      8.963036
  C     -12.283837     -1.030153      8.845356
  C     -11.838357     -0.534178      7.620622
  C      -9.791273     -0.482256      4.384415
  C      -8.806485     -1.324785      3.867098
  C      -3.340753     -5.856461      7.461388
  C      -2.760540     -4.744267      6.582137
  C      -1.315169     -4.320391      6.958005
  C      -0.191878     -5.313316      6.802718
  C      -0.043698     -6.421939      7.651729
  C       1.011265     -7.317834      7.483152
  C       1.955114     -7.143138      6.459763
  C       3.122306     -8.092416      6.300493
  C       4.220349     -7.825897      7.308631
  C       4.490258     -8.734975      8.338776
  C       5.495653     -8.477906      9.274309
  C       6.246705     -7.304454      9.188797
  C       5.986251     -6.391525      8.162945
  C       4.980273     -6.650717      7.232990
  C       1.820553     -6.026635      5.629252
  C       0.772733     -5.124528      5.805393
  H      -4.216322     -1.692843      0.274994
  H      -2.473573     -1.830845     -0.079043
  H      -3.130393     -0.319353      0.572613
  H      -3.683778     -1.294724      2.691272
  H      -1.380781     -0.431114      2.343728
  H      -1.591295     -1.567170      3.687946
  H      -0.668231     -3.800325      3.644855
  H       1.100721     -5.315260      2.804750
  H       2.914869     -4.765592     -0.441199
  H       2.395016     -6.034539      0.682526
  H       4.811416     -3.314655      0.090342
  H       6.871065     -2.969020      1.425097
  H       7.240747     -4.267917      3.520098
  H       5.537898     -5.939424      4.249778
  H       3.485695     -6.287821      2.903288
  H       1.857185     -2.600569     -0.446679
  H       0.088282     -1.093911      0.394360
  H      -7.266495     -5.301309      6.000653
  H      -8.756959     -4.414020      5.594271
  H      -8.317961     -5.861184      4.669105
  H      -6.816399     -3.180769      4.761651
  H      -7.354961     -3.044454      2.326737
  H      -8.464225     -4.422837      2.500749
  H     -10.674761     -4.124810      3.417358
  H     -12.419133     -2.631627      4.341326
  H     -11.758841      0.974113      5.277663
  H     -13.018703      0.035623      4.463281
  H     -14.625074     -1.093317      5.754570
  H     -15.422474     -1.982712      7.930684
  H     -13.923918     -1.942880      9.921266
  H     -11.623875     -1.003990      9.714331
  H     -10.826845     -0.130131      7.533864
  H      -9.540432      0.547612      4.648720
  H      -7.789199     -0.948016      3.730037
  H      -4.398152     -6.016520      7.208783
  H      -2.810626     -6.812085      7.351222
  H      -3.277372     -5.564330      8.518639
  H      -3.362811     -3.846155      6.768977
  H      -1.077511     -3.425430      6.362642
  H      -1.370789     -3.990759      8.008535
  H      -0.748448     -6.578361      8.471212
  H       1.110471     -8.166585      8.163837
  H       3.529354     -7.988629      5.282629
  H       2.777895     -9.132444      6.407561
  H       3.911879     -9.659579      8.403264
  H       5.694603     -9.198587     10.069211
  H       7.033978     -7.101510      9.916172
  H       6.571454     -5.473468      8.086881
  H       4.777541     -5.929853      6.436788
  H       2.562694     -5.838386      4.850905
  H       0.706035     -4.246999      5.160109
  N      -4.401351     -2.543069      4.859131
  H      -4.592727     -1.698638      5.407010
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.299892576042
  N      -3.264786     -3.234437      2.281198
  C      -2.950372     -4.110122      1.145089
  C      -2.690599     -5.518161      1.636586
  N      -3.704116     -5.878540      2.654790
  C      -5.004987     -6.248642      2.045989
  C      -6.101711     -5.993898      3.062075
  N      -5.896162     -4.679229      3.679912
  Mo     -4.086672     -3.948507      3.921017
  N      -2.946343     -5.026915      5.114535
  C      -2.286267     -6.235864      4.604183
  C      -3.198272     -6.910276      3.594947
  H      -2.058908     -6.928505      5.425587
  H      -1.314756     -5.978991      4.149622
  H      -4.062049     -7.346152      4.113615
  H      -2.676694     -7.710767      3.043662
  H      -7.082515     -6.034646      2.565054
  H      -6.109246     -6.780756      3.837355
  H      -5.162896     -5.605474      1.170193
  H      -4.990649     -7.298956      1.709564
  H      -2.045900     -3.749365      0.634831
  H      -3.774975     -4.082020      0.410469
  H      -1.706922     -5.552449      2.117713
  H      -2.700670     -6.244390      0.806688
  C      -3.180099     -1.329234      0.639574
  C      -2.949621     -1.798214      2.076633
  C      -1.521512     -1.452998      2.603752
  C      -0.416369     -2.325178      2.075598
  C      -0.109313     -3.524786      2.732490
  C       0.853328     -4.397683      2.234896
  C       1.567604     -4.092459      1.066447
  C       2.639988     -5.029556      0.545155
  C       3.923186     -4.973645      1.351962
  C       4.933733     -4.066810      1.010935
  C       6.101745     -3.979097      1.770210
  C       6.280093     -4.801214      2.885124
  C       5.285425     -5.720181      3.226647
  C       4.121348     -5.805880      2.461526
  C       1.283545     -2.879799      0.423900
  C       0.307457     -2.010839      0.918026
  C      -7.904312     -4.952895      5.134530
  C      -7.131128     -4.041060      4.182854
  C      -8.011105     -3.525379      3.013237
  C      -9.103538     -2.617505      3.514404
  C     -10.416719     -3.079403      3.678579
  C     -11.404895     -2.255660      4.213062
  C     -11.112495     -0.942818      4.606020
  C     -12.181670     -0.069252      5.225436
  C     -12.679724     -0.617689      6.545816
  C     -13.966039     -1.156874      6.662271
  C     -14.411003     -1.693721      7.873181
  C     -13.571507     -1.697384      8.987224
  C     -12.285128     -1.159824      8.882818
  C     -11.844609     -0.626684      7.672110
  C      -9.803657     -0.476910      4.432924
  C      -8.815216     -1.300144      3.892467
  C      -3.329018     -5.863385      7.424532
  C      -2.759380     -4.737813      6.554785
  C      -1.319129     -4.302399      6.936722
  C      -0.184814     -5.282917      6.785784
  C      -0.029751     -6.391807      7.633264
  C       1.050353     -7.260696      7.485595
  C       2.008487     -7.062718      6.479886
  C       3.205652     -7.977997      6.344102
  C       4.257973     -7.706433      7.397412
  C       4.543307     -8.645913      8.395773
  C       5.510641     -8.383722      9.369085
  C       6.207224     -7.174083      9.354210
  C       5.930385     -6.230454      8.361237
  C       4.962533     -6.495070      7.393472
  C       1.861361     -5.951680      5.644964
  C       0.791485     -5.072881      5.804122
  H      -4.188466     -1.592114      0.291732
  H      -2.448018     -1.740913     -0.067908
  H      -3.088720     -0.234981      0.612633
  H      -3.647955     -1.238285      2.712287
  H      -1.330797     -0.396244      2.362380
  H      -1.553850     -1.537379      3.700444
  H      -0.658643     -3.782037      3.639392
  H       1.074006     -5.322706      2.773304
  H       2.858885     -4.768875     -0.500222
  H       2.262944     -6.064029      0.552210
  H       4.802809     -3.414927      0.144427
  H       6.876798     -3.263585      1.490831
  H       7.193807     -4.735459      3.477252
  H       5.423470     -6.387195      4.080267
  H       3.357110     -6.542684      2.719070
  H       1.831662     -2.611273     -0.481368
  H       0.115211     -1.068626      0.400156
  H      -7.258814     -5.293751      5.955922
  H      -8.748734     -4.399077      5.564894
  H      -8.313595     -5.833543      4.618609
  H      -6.814708     -3.153678      4.744927
  H      -7.354693     -2.986564      2.312673
  H      -8.459877     -4.370769      2.469170
  H     -10.666383     -4.100878      3.382470
  H     -12.418808     -2.639937      4.342964
  H     -11.776781      0.944076      5.369147
  H     -13.033111      0.019753      4.533177
  H     -14.629223     -1.154145      5.794093
  H     -15.417822     -2.108415      7.945206
  H     -13.917502     -2.113343      9.934521
  H     -11.624249     -1.153627      9.751363
  H     -10.835721     -0.214406      7.595622
  H      -9.558778      0.547600      4.722046
  H      -7.800236     -0.914879      3.763047
  H      -4.387811     -6.022266      7.177246
  H      -2.798368     -6.816450      7.295471
  H      -3.257566     -5.586203      8.485064
  H      -3.368004     -3.846243      6.752086
  H      -1.087885     -3.405319      6.341940
  H      -1.382076     -3.971900      7.986400
  H      -0.745589     -6.565513      8.439570
  H       1.157442     -8.107151      8.167782
  H       3.647035     -7.834328      5.345540
  H       2.888371     -9.030220      6.409410
  H       4.010714     -9.599682      8.402897
  H       5.722788     -9.128072     10.138193
  H       6.964217     -6.966198     10.111583
  H       6.472680     -5.283654      8.340611
  H       4.744057     -5.750954      6.623605
  H       2.615647     -5.738192      4.885759
  H       0.717248     -4.194257      5.161248
  N      -4.395889     -2.519746      4.854785
  H      -4.588649     -1.682891      5.413810
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.300030786107
  N      -3.272070     -3.269217      2.268780
  C      -2.953220     -4.158587      1.143920
  C      -2.669043     -5.554584      1.656630
  N      -3.666750     -5.907909      2.693221
  C      -4.968847     -6.300953      2.107950
  C      -6.055269     -6.045934      3.132585
  N      -5.856921     -4.720821      3.727200
  Mo     -4.058070     -3.961495      3.930178
  N      -2.894665     -5.009052      5.124097
  C      -2.226346     -6.220847      4.628038
  C      -3.141507     -6.919473      3.642191
  H      -1.985107     -6.900550      5.456067
  H      -1.262227     -5.961905      4.159833
  H      -3.994722     -7.352487      4.180806
  H      -2.621737     -7.726901      3.098748
  H      -7.039482     -6.106163      2.643044
  H      -6.046446     -6.821750      3.918986
  H      -5.143296     -5.668861      1.226953
  H      -4.947903     -7.355030      1.782979
  H      -2.059375     -3.794265      0.617263
  H      -3.784502     -4.156569      0.416490
  H      -1.677621     -5.564998      2.127175
  H      -2.675887     -6.296743      0.840185
  C      -3.260935     -1.388464      0.592393
  C      -2.999318     -1.823521      2.034369
  C      -1.579359     -1.427549      2.528982
  C      -0.465192     -2.297285      2.020832
  C      -0.114106     -3.452451      2.731463
  C       0.861104     -4.326066      2.259166
  C       1.537635     -4.066315      1.060068
  C       2.625955     -4.995997      0.568496
  C       3.936985     -4.785114      1.299530
  C       4.896377     -3.888290      0.811607
  C       6.086602     -3.667005      1.508616
  C       6.336056     -4.342455      2.705648
  C       5.390804     -5.246847      3.195999
  C       4.203339     -5.464572      2.495358
  C       1.208266     -2.898620      0.359816
  C       0.222930     -2.027572      0.830397
  C      -7.848139     -4.980503      5.215420
  C      -7.093155     -4.082518      4.235369
  C      -7.983174     -3.598058      3.062309
  C      -9.079627     -2.682331      3.541754
  C     -10.392769     -3.140927      3.719240
  C     -11.383166     -2.301372      4.225416
  C     -11.094287     -0.974017      4.573057
  C     -12.168167     -0.078465      5.154200
  C     -12.675949     -0.578856      6.490658
  C     -13.966797     -1.104640      6.621856
  C     -14.420110     -1.592954      7.850797
  C     -13.584478     -1.560126      8.968192
  C     -12.293759     -1.035422      8.848917
  C     -11.844905     -0.551421      7.620321
  C      -9.785610     -0.512500      4.387424
  C      -8.794263     -1.352715      3.877961
  C      -3.298492     -5.816843      7.442550
  C      -2.715026     -4.704329      6.566417
  C      -1.273683     -4.278948      6.957384
  C      -0.153079     -5.279036      6.806768
  C      -0.038298     -6.404437      7.640202
  C       1.011397     -7.309404      7.486536
  C       1.986601     -7.127214      6.495773
  C       3.147943     -8.087570      6.358480
  C       4.188100     -7.895290      7.445087
  C       4.390500     -8.871848      8.426948
  C       5.339742     -8.686573      9.436049
  C       6.100564     -7.517203      9.474872
  C       5.906875     -6.535077      8.498668
  C       4.957769     -6.723349      7.493943
  C       1.887785     -5.994216      5.681065
  C       0.842902     -5.083644      5.841582
  H      -4.266416     -1.687095      0.264683
  H      -2.527113     -1.793176     -0.116696
  H      -3.201242     -0.292677      0.541033
  H      -3.704363     -1.274308      2.671729
  H      -1.414514     -0.377159      2.243383
  H      -1.595838     -1.470464      3.629113
  H      -0.632008     -3.671159      3.667176
  H       1.116079     -5.214925      2.841544
  H       2.775531     -4.836648     -0.509370
  H       2.305023     -6.040632      0.703478
  H       4.708211     -3.354762     -0.123220
  H       6.822874     -2.964441      1.114248
  H       7.266367     -4.171860      3.249390
  H       5.583616     -5.792801      4.121793
  H       3.473925     -6.184197      2.875709
  H       1.732578     -2.665047     -0.569886
  H      -0.006913     -1.120356      0.266458
  H      -7.190100     -5.300398      6.035809
  H      -8.691265     -4.423716      5.644897
  H      -8.257410     -5.874380      4.723854
  H      -6.772838     -3.183085      4.775718
  H      -7.332984     -3.069813      2.347411
  H      -8.424148     -4.460540      2.538984
  H     -10.641056     -4.171957      3.455455
  H     -12.397246     -2.682894      4.364592
  H     -11.763305      0.939060      5.265581
  H     -13.014465     -0.012787      4.452794
  H     -14.626754     -1.128435      5.751241
  H     -15.430508     -1.997262      7.934414
  H     -13.936997     -1.937686      9.929323
  H     -11.636086     -1.000720      9.719519
  H     -10.832909     -0.148012      7.532201
  H      -9.542828      0.522229      4.640697
  H      -7.780292     -0.968588      3.735660
  H      -4.355940     -5.976215      7.188369
  H      -2.770799     -6.772615      7.333503
  H      -3.236969     -5.524670      8.500107
  H      -3.323968     -3.809633      6.748099
  H      -1.029008     -3.380816      6.369139
  H      -1.337364     -3.954330      8.009761
  H      -0.765167     -6.565994      8.437862
  H       1.082580     -8.170012      8.156118
  H       3.617283     -7.940181      5.373133
  H       2.781484     -9.124458      6.391183
  H       3.805542     -9.794242      8.393882
  H       5.486413     -9.460249     10.191801
  H       6.843327     -7.370518     10.260551
  H       6.500519     -5.619292      8.519407
  H       4.806620     -5.948834      6.738075
  H       2.655548     -5.800404      4.928688
  H       0.806668     -4.196318      5.208323
  N      -4.373291     -2.512521      4.844131
  H      -4.569240     -1.666911      5.387040
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.300148779349
  N      -3.259698     -3.231257      2.259191
  C      -2.950279     -4.120501      1.132215
  C      -2.672838     -5.518657      1.641100
  N      -3.670685     -5.869525      2.677904
  C      -4.976153     -6.256336      2.092591
  C      -6.060983     -5.996462      3.118898
  N      -5.856764     -4.672763      3.715728
  Mo     -4.051813     -3.924505      3.919239
  N      -2.893525     -4.979105      5.114158
  C      -2.228562     -6.189974      4.613017
  C      -3.147098     -6.884402      3.625143
  H      -1.987917     -6.871923      5.439368
  H      -1.264572     -5.930742      4.144264
  H      -4.001236     -7.317092      4.162391
  H      -2.628205     -7.690643      3.079596
  H      -7.046019     -6.051405      2.630925
  H      -6.054869     -6.772717      3.904836
  H      -5.149606     -5.623544      1.211931
  H      -4.960358     -7.310399      1.767819
  H      -2.055296     -3.760491      0.604904
  H      -3.783981     -4.111002      0.407573
  H      -1.682081     -5.535411      2.109829
  H      -2.686508     -6.258015      0.822820
  C      -3.225721     -1.353507      0.583952
  C      -2.968445     -1.791753      2.026108
  C      -1.539669     -1.415781      2.522183
  C      -0.438670     -2.310784      2.025457
  C      -0.106769     -3.462936      2.750937
  C       0.853231     -4.359148      2.289561
  C       1.531140     -4.129290      1.084521
  C       2.598186     -5.091705      0.603272
  C       3.905058     -4.936610      1.355540
  C       4.873928     -4.025505      0.917528
  C       6.060868     -3.847474      1.630538
  C       6.298996     -4.581629      2.795029
  C       5.345046     -5.502024      3.235476
  C       4.160026     -5.677349      2.518306
  C       1.220642     -2.965097      0.368893
  C       0.253287     -2.069100      0.830929
  C      -7.848467     -4.936976      5.198074
  C      -7.090399     -4.033913      4.226025
  C      -7.980043     -3.539134      3.055913
  C      -9.084243     -2.639243      3.546339
  C     -10.394229     -3.111716      3.707556
  C     -11.393898     -2.290820      4.225140
  C     -11.117127     -0.969611      4.602505
  C     -12.200758     -0.096324      5.198009
  C     -12.711744     -0.631807      6.519169
  C     -13.998082     -1.172671      6.629021
  C     -14.454656     -1.694554      7.842508
  C     -13.626908     -1.680900      8.965673
  C     -12.340634     -1.141414      8.867772
  C     -11.888459     -0.623684      7.654485
  C      -9.811282     -0.493741      4.433568
  C      -8.810941     -1.314710      3.910973
  C      -3.297923     -5.802816      7.424884
  C      -2.715562     -4.683254      6.556364
  C      -1.275954     -4.253734      6.949360
  C      -0.145151     -5.239374      6.789549
  C      -0.015495     -6.374051      7.607565
  C       1.048963     -7.259292      7.443356
  C       2.022581     -7.048250      6.455711
  C       3.198756     -7.988398      6.304677
  C       4.228304     -7.803037      7.400189
  C       4.444732     -8.797187      8.362021
  C       5.386419     -8.616636      9.378486
  C       6.125586     -7.434535      9.444605
  C       5.917336     -6.435968      8.488694
  C       4.975546     -6.619434      7.476863
  C       1.908158     -5.906275      5.656682
  C       0.849115     -5.014930      5.829486
  H      -4.234747     -1.639425      0.256200
  H      -2.497335     -1.767369     -0.125866
  H      -3.152284     -0.258656      0.534056
  H      -3.666645     -1.232987      2.662706
  H      -1.356011     -0.371387      2.227025
  H      -1.559398     -1.448525      3.622110
  H      -0.628992     -3.661655      3.688422
  H       1.095961     -5.243120      2.884371
  H       2.770502     -4.926525     -0.470259
  H       2.240862     -6.126184      0.721500
  H       4.695221     -3.443867      0.010302
  H       6.804284     -3.131836      1.275404
  H       7.227221     -4.444653      3.351622
  H       5.528439     -6.094244      4.134182
  H       3.423712     -6.410947      2.857089
  H       1.746354     -2.753150     -0.564673
  H       0.041296     -1.164237      0.256855
  H      -7.191526     -5.265724      6.015578
  H      -8.689535     -4.380573      5.631815
  H      -8.260689     -5.825594      4.698674
  H      -6.769995     -3.138555      4.772998
  H      -7.331124     -2.997872      2.350008
  H      -8.415651     -4.396637      2.520004
  H     -10.632577     -4.138890      3.421438
  H     -12.405516     -2.682863      4.350931
  H     -11.804686      0.921431      5.335027
  H     -13.043850     -0.022034      4.493799
  H     -14.652094     -1.182239      5.753811
  H     -15.461432     -2.110482      7.909501
  H     -13.982032     -2.084986      9.914851
  H     -11.689048     -1.121730      9.743248
  H     -10.879901     -0.209198      7.582974
  H      -9.578211      0.536995      4.710479
  H      -7.799271     -0.920353      3.781939
  H      -4.356007     -5.957780      7.171111
  H      -2.772237     -6.759229      7.304765
  H      -3.233365     -5.520211      8.484629
  H      -3.325508     -3.790485      6.744416
  H      -1.039032     -3.350568      6.366055
  H      -1.340767     -3.936076      8.003165
  H      -0.741177     -6.558095      8.402162
  H       1.132249     -8.128303      8.100348
  H       3.671200     -7.810907      5.325927
  H       2.849176     -9.032156      6.311783
  H       3.878189     -9.729797      8.306372
  H       5.544515     -9.403255     10.118212
  H       6.862655     -7.290655     10.235958
  H       6.494138     -5.510435      8.530821
  H       4.812520     -5.832664      6.736420
  H       2.674423     -5.686142      4.909682
  H       0.798289     -4.118375      5.210149
  N      -4.358145     -2.480617      4.834131
  H      -4.549830     -1.635165      5.380042
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.300222493848
  N      -3.255236     -3.247013      2.273050
  C      -2.940893     -4.142224      1.152209
  C      -2.657378     -5.534768      1.673245
  N      -3.653780     -5.880298      2.713474
  C      -4.958021     -6.274858      2.132621
  C      -6.043032     -6.011871      3.157078
  N      -5.841213     -4.683779      3.743789
  Mo     -4.040756     -3.927459      3.938806
  N      -2.879892     -4.969526      5.138853
  C      -2.210442     -6.182488      4.648160
  C      -3.127491     -6.886831      3.667378
  H      -1.966796     -6.858199      5.478801
  H      -1.247786     -5.923753      4.176750
  H      -3.980040     -7.316467      4.209941
  H      -2.609106     -7.697579      3.127757
  H      -7.027412     -6.073253      2.668243
  H      -6.035450     -6.783378      3.947768
  H      -5.133047     -5.647693      1.248045
  H      -4.939644     -7.330765      1.813629
  H      -2.048122     -3.783035      0.620580
  H      -3.774185     -4.143166      0.427005
  H      -1.665506     -5.542386      2.142160
  H      -2.666185     -6.282011      0.861805
  C      -3.241244     -1.375348      0.588645
  C      -2.974722     -1.804701      2.031530
  C      -1.548050     -1.417362      2.518835
  C      -0.444191     -2.305980      2.017637
  C      -0.095318     -3.452169      2.745420
  C       0.868571     -4.342392      2.279087
  C       1.532848     -4.111447      1.066920
  C       2.607287     -5.061111      0.579114
  C       3.926876     -4.852746      1.295006
  C       4.868607     -3.935113      0.812416
  C       6.063785     -3.711421      1.499258
  C       6.336021     -4.404997      2.681188
  C       5.408732     -5.330386      3.166387
  C       4.216339     -5.551727      2.474882
  C       1.205323     -2.953589      0.349072
  C       0.234405     -2.063882      0.815515
  C      -7.834271     -4.936052      5.229187
  C      -7.076069     -4.040755      4.249973
  C      -7.962801     -3.555891      3.074823
  C      -9.071953     -2.655061      3.552737
  C     -10.382659     -3.127734      3.709540
  C     -11.386621     -2.303621      4.214020
  C     -11.114195     -0.978066      4.580717
  C     -12.203174     -0.099967      5.160146
  C     -12.724503     -0.624105      6.482173
  C     -14.012745     -1.161669      6.588461
  C     -14.478239     -1.671762      7.803877
  C     -13.657651     -1.649231      8.932534
  C     -12.369644     -1.112852      8.838206
  C     -11.908544     -0.607139      7.622972
  C      -9.807771     -0.502185      4.415816
  C      -8.802671     -1.327035      3.907928
  C      -3.295560     -5.768835      7.456804
  C      -2.704769     -4.660360      6.580547
  C      -1.262575     -4.238234      6.971202
  C      -0.143311     -5.238891      6.819603
  C      -0.027879     -6.366697      7.649797
  C       1.017494     -7.274962      7.487167
  C       1.987306     -7.093787      6.490216
  C       3.138725     -8.063811      6.337636
  C       4.185384     -7.892671      7.420625
  C       4.377195     -8.876194      8.397911
  C       5.333249     -8.708685      9.403661
  C       6.112174     -7.551297      9.442610
  C       5.929824     -6.563401      8.469999
  C       4.973217     -6.733327      7.469384
  C       1.890196     -5.956146      5.682172
  C       0.849453     -5.042652      5.851931
  H      -4.249921     -1.670316      0.266930
  H      -2.512814     -1.788079     -0.121851
  H      -3.175878     -0.280191      0.531341
  H      -3.673996     -1.249671      2.669715
  H      -1.372737     -0.372462      2.220007
  H      -1.561348     -1.447095      3.619268
  H      -0.607138     -3.651622      3.689045
  H       1.121768     -5.222333      2.875759
  H       2.746567     -4.919681     -0.502675
  H       2.277010     -6.099998      0.733567
  H       4.661823     -3.385902     -0.109325
  H       6.786526     -2.992466      1.109368
  H       7.270627     -4.232165      3.216974
  H       5.618819     -5.889176      4.081024
  H       3.500636     -6.287821      2.849356
  H       1.721526     -2.741529     -0.590171
  H       0.008315     -1.164038      0.238504
  H      -7.177424     -5.258531      6.049581
  H      -8.675411     -4.376053      5.658542
  H      -8.246892     -5.828647      4.737305
  H      -6.753809     -3.142034      4.790187
  H      -7.312659     -3.016728      2.368002
  H      -8.391756     -4.419074      2.542488
  H     -10.617944     -4.157985      3.431173
  H     -12.398571     -2.696299      4.336876
  H     -11.808353      0.919081      5.291865
  H     -13.040554     -0.031147      4.448348
  H     -14.661030     -1.177454      5.708873
  H     -15.486473     -2.085058      7.868104
  H     -14.019782     -2.043951      9.883204
  H     -11.723681     -1.086247      9.717872
  H     -10.898701     -0.194676      7.554119
  H      -9.577650      0.531505      4.684818
  H      -7.790760     -0.931777      3.781945
  H      -4.354090     -5.921569      7.202648
  H      -2.774153     -6.728634      7.348055
  H      -3.232461     -5.476346      8.514214
  H      -3.311873     -3.763519      6.757742
  H      -1.016731     -3.341655      6.381080
  H      -1.323878     -3.912443      8.023019
  H      -0.751948     -6.529096      8.450332
  H       1.087970     -8.139175      8.152265
  H       3.605459     -7.912062      5.351519
  H       2.761636     -9.097408      6.362116
  H       3.777821     -9.789334      8.364398
  H       5.471131     -9.486995     10.156385
  H       6.860587     -7.418681     10.225472
  H       6.538286     -5.657395      8.490536
  H       4.832653     -5.954583      6.715184
  H       2.653511     -5.762310      4.925654
  H       0.812552     -4.153541      5.220329
  N      -4.351434     -2.474610      4.841967
  H      -4.545623     -1.624716      5.379672
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.300241829360
  N      -3.250400     -3.235178      2.275514
  C      -2.941096     -4.131455      1.154244
  C      -2.656686     -5.523616      1.675605
  N      -3.649841     -5.867515      2.719365
  C      -4.956345     -6.262353      2.143840
  C      -6.037735     -5.997366      3.171765
  N      -5.833532     -4.668402      3.755561
  Mo     -4.032035     -3.912840      3.944343
  N      -2.869050     -4.955572      5.141872
  C      -2.200513     -6.168089      4.649561
  C      -3.120685     -6.873354      3.672326
  H      -1.953279     -6.843042      5.479808
  H      -1.239967     -5.908689      4.174369
  H      -3.971378     -7.302816      4.217824
  H      -2.603778     -7.684320      3.131574
  H      -7.023711     -6.059084      2.686250
  H      -6.028050     -6.767681      3.963610
  H      -5.134452     -5.636857      1.258733
  H      -4.939578     -7.318821      1.826585
  H      -2.050388     -3.773335      0.618491
  H      -3.777419     -4.132488      0.432508
  H      -1.663295     -5.531076      2.141178
  H      -2.668801     -6.271715      0.864946
  C      -3.241054     -1.363520      0.590564
  C      -2.968674     -1.793655      2.032150
  C      -1.538977     -1.409527      2.514110
  C      -0.440386     -2.304131      2.012198
  C      -0.092541     -3.448293      2.743488
  C       0.865239     -4.344582      2.276426
  C       1.524152     -4.122163      1.059800
  C       2.592028     -5.079313      0.572405
  C       3.912508     -4.880426      1.289278
  C       4.857573     -3.964218      0.810622
  C       6.053849     -3.748440      1.497801
  C       6.323548     -4.447978      2.676769
  C       5.392517     -5.371271      3.158611
  C       4.199105     -5.585162      2.466488
  C       1.198116     -2.966066      0.338320
  C       0.233402     -2.070100      0.805707
  C      -7.826614     -4.915098      5.242044
  C      -7.067052     -4.022567      4.261343
  C      -7.952531     -3.538146      3.085102
  C      -9.067518     -2.643615      3.561208
  C     -10.377367     -3.122209      3.706548
  C     -11.388029     -2.304818      4.208414
  C     -11.123452     -0.980052      4.583371
  C     -12.220010     -0.109009      5.159104
  C     -12.749861     -0.642027      6.474099
  C     -14.037275     -1.183803      6.567681
  C     -14.510609     -1.701394      7.776843
  C     -13.698868     -1.682193      8.911891
  C     -12.411762     -1.141678      8.830254
  C     -11.942771     -0.628567      7.621210
  C      -9.817861     -0.498129      4.429784
  C      -8.805912     -1.316400      3.924899
  C      -3.280878     -5.752667      7.460354
  C      -2.689142     -4.645751      6.582658
  C      -1.244629     -4.227182      6.968878
  C      -0.127057     -5.229782      6.817503
  C      -0.011286     -6.356812      7.648755
  C       1.033346     -7.265698      7.485536
  C       2.001658     -7.086446      6.486522
  C       3.151766     -8.057847      6.333235
  C       4.195162     -7.893609      7.420185
  C       4.387095     -8.883692      8.390831
  C       5.340744     -8.721107      9.399671
  C       6.117035     -7.562311      9.448309
  C       5.934484     -6.568017      8.482362
  C       4.980215     -6.732962      7.478797
  C       1.904172     -5.949889      5.677299
  C       0.864414     -5.035408      5.848282
  H      -4.251638     -1.656637      0.273266
  H      -2.516646     -1.777401     -0.123327
  H      -3.174011     -0.268480      0.533258
  H      -3.664264     -1.237593      2.673387
  H      -1.360211     -0.366213      2.211916
  H      -1.549330     -1.436295      3.614550
  H      -0.601125     -3.641764      3.690066
  H       1.117405     -5.222876      2.875979
  H       2.732514     -4.939233     -0.509393
  H       2.254000     -6.115669      0.727259
  H       4.652656     -3.409887     -0.108453
  H       6.779505     -3.030894      1.110758
  H       7.259005     -4.281257      3.212982
  H       5.600003     -5.933928      4.071385
  H       3.479804     -6.318750      2.839020
  H       1.710179     -2.760700     -0.604650
  H       0.008558     -1.171753      0.225928
  H      -7.169419     -5.239456      6.061411
  H      -8.665191     -4.352282      5.672603
  H      -8.243188     -5.806438      4.751253
  H      -6.743071     -3.123569      4.800094
  H      -7.302362     -2.995050      2.381297
  H      -8.376300     -4.401787      2.549374
  H     -10.606422     -4.151982      3.421365
  H     -12.399211     -2.702159      4.322172
  H     -11.829845      0.910667      5.299508
  H     -13.051997     -0.039005      4.441116
  H     -14.678765     -1.196809      5.683101
  H     -15.518123     -2.117818      7.831197
  H     -14.067211     -2.082712      9.857719
  H     -11.772726     -1.117645      9.715017
  H     -10.933678     -0.212787      7.562276
  H      -9.593916      0.535097      4.705603
  H      -7.794865     -0.916366      3.807638
  H      -4.341720     -5.898813      7.212148
  H      -2.765686     -6.715239      7.346235
  H      -3.209796     -5.463021      8.518053
  H      -3.293301     -3.747180      6.760960
  H      -0.998098     -3.332685      6.375887
  H      -1.302640     -3.898499      8.020010
  H      -0.734221     -6.517978      8.450558
  H       1.104975     -8.128655      8.152080
  H       3.622179     -7.902069      5.349494
  H       2.772740     -9.090945      6.350769
  H       3.789515     -9.797680      8.349896
  H       5.478717     -9.504345     10.147222
  H       6.863475     -7.433564     10.233679
  H       6.540847     -5.660819      8.510663
  H       4.839406     -5.949282      6.729858
  H       2.666040     -5.757586      4.918786
  H       0.827354     -4.146586      5.216327
  N      -4.338854     -2.458369      4.847495
  H      -4.530824     -1.607797      5.384788
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.300256407414
  N      -3.241819     -3.220537      2.283768
  C      -2.942638     -4.119852      1.162541
  C      -2.659856     -5.511554      1.685670
  N      -3.648253     -5.849560      2.735668
  C      -4.959416     -6.242336      2.169269
  C      -6.034016     -5.970741      3.202767
  N      -5.823076     -4.640156      3.780211
  Mo     -4.018002     -3.891100      3.957926
  N      -2.853930     -4.935834      5.152380
  C      -2.189390     -6.149423      4.658166
  C      -3.116620     -6.855002      3.687724
  H      -1.937058     -6.823118      5.487933
  H      -1.232118     -5.891287      4.175942
  H      -3.965174     -7.281248      4.238959
  H      -2.604835     -7.668367      3.145699
  H      -7.022666     -6.031718      2.722716
  H      -6.022334     -6.738343      3.997229
  H      -5.141486     -5.619877      1.282805
  H      -4.947565     -7.299972      1.855644
  H      -2.054608     -3.766024      0.619518
  H      -3.783777     -4.119751      0.446289
  H      -1.664129     -5.520264      2.145869
  H      -2.678687     -6.262033      0.877349
  C      -3.234962     -1.351703      0.595811
  C      -2.955222     -1.780852      2.036108
  C      -1.520409     -1.403236      2.509747
  C      -0.429682     -2.307977      2.008808
  C      -0.082308     -3.446855      2.748355
  C       0.866721     -4.353007      2.282422
  C       1.516101     -4.146930      1.057831
  C       2.573307     -5.116909      0.572009
  C       3.898799     -4.922106      1.280547
  C       4.839385     -4.002537      0.799604
  C       6.040413     -3.789091      1.478811
  C       6.319355     -4.494144      2.652371
  C       5.392736     -5.420483      3.136662
  C       4.194319     -5.632258      2.452380
  C       1.190779     -2.995947      0.327635
  C       0.235702     -2.089465      0.794603
  C      -7.820422     -4.872370      5.263026
  C      -7.053183     -3.985524      4.283296
  C      -7.932007     -3.497388      3.103865
  C      -9.058078     -2.614440      3.575286
  C     -10.366708     -3.103311      3.695151
  C     -11.390420     -2.298996      4.191452
  C     -11.140625     -0.977022      4.585593
  C     -12.251663     -0.119980      5.154520
  C     -12.797191     -0.670793      6.455602
  C     -14.082344     -1.221374      6.524950
  C     -14.569712     -1.754209      7.721849
  C     -13.774529     -1.741667      8.868635
  C     -12.489752     -1.192622      8.811133
  C     -12.006696     -0.664349      7.614284
  C      -9.836140     -0.484629      4.457400
  C      -8.810888     -1.290052      3.958605
  C      -3.260076     -5.729513      7.471960
  C      -2.666699     -4.625206      6.591961
  C      -1.218789     -4.212743      6.971079
  C      -0.104419     -5.218481      6.817564
  C       0.011369     -6.346173      7.647950
  C       1.054386     -7.256218      7.481644
  C       2.019843     -7.078678      6.479132
  C       3.167148     -8.052744      6.322233
  C       4.209457     -7.897222      7.411168
  C       4.401468     -8.893220      8.375776
  C       5.355009     -8.736244      9.385651
  C       6.130817     -7.577420      9.441351
  C       5.948101     -6.577411      8.481383
  C       4.994121     -6.736823      7.476742
  C       1.921931     -5.942177      5.670261
  C       0.884486     -5.025760      5.845550
  H      -4.248703     -1.640935      0.285180
  H      -2.516904     -1.770012     -0.121948
  H      -3.163445     -0.257086      0.536407
  H      -3.644143     -1.220938      2.681105
  H      -1.335319     -0.362903      2.201184
  H      -1.526780     -1.424398      3.610214
  H      -0.584933     -3.628452      3.700448
  H       1.117662     -5.227162      2.888552
  H       2.708229     -4.987601     -0.511826
  H       2.227680     -6.148879      0.738689
  H       4.627145     -3.443588     -0.114976
  H       6.762791     -3.069186      1.090051
  H       7.258747     -4.329500      3.182310
  H       5.607034     -5.986944      4.045444
  H       3.478037     -6.367799      2.827009
  H       1.695503     -2.803408     -0.621942
  H       0.011570     -1.195415      0.208005
  H      -7.165760     -5.203855      6.081534
  H      -8.653608     -4.302533      5.694691
  H      -8.245796     -5.759135      4.771424
  H      -6.724190     -3.088230      4.821915
  H      -7.279142     -2.946264      2.408771
  H      -8.345811     -4.360044      2.558823
  H     -10.583924     -4.131309      3.394772
  H     -12.400369     -2.704697      4.284903
  H     -11.870652      0.900629      5.312269
  H     -13.073205     -0.047187      4.424866
  H     -14.710925     -1.229061      5.631118
  H     -15.575286     -2.177275      7.757402
  H     -14.153975     -2.154086      9.804899
  H     -11.863686     -1.173816      9.705223
  H     -10.999557     -0.241702      7.574116
  H      -9.623683      0.546606      4.749205
  H      -7.801083     -0.881628      3.861561
  H      -4.324191     -5.865829      7.232575
  H      -2.754039     -6.696088      7.349990
  H      -3.177221     -5.444233      8.530027
  H      -3.265707     -3.723560      6.771986
  H      -0.971453     -3.320473      6.375097
  H      -1.271260     -3.881632      8.021802
  H      -0.709992     -6.506829      8.451387
  H       1.127441     -8.118800      8.148475
  H       3.639896     -7.892927      5.340254
  H       2.784687     -9.084785      6.332515
  H       3.803956     -9.806971      8.329436
  H       5.493134     -9.523970     10.128423
  H       6.877014     -7.453234     10.227680
  H       6.554169     -5.670225      8.515413
  H       4.853519     -5.948888      6.732308
  H       2.681614     -5.751237      4.909144
  H       0.847667     -4.136029      5.214831
  N      -4.314821     -2.433336      4.859296
  H      -4.501086     -1.580740      5.395325
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.300262032817
  N      -3.242519     -3.221466      2.284570
  C      -2.944164     -4.120794      1.163041
  C      -2.661352     -5.512626      1.685977
  N      -3.649163     -5.850478      2.736624
  C      -4.960557     -6.243420      2.171110
  C      -6.034515     -5.971393      3.205067
  N      -5.823450     -4.640368      3.781490
  Mo     -4.018328     -3.891752      3.958946
  N      -2.854127     -4.936797      5.152818
  C      -2.189682     -6.150508      4.658418
  C      -3.117144     -6.856056      3.688361
  H      -1.936747     -6.824176      5.487996
  H      -1.232623     -5.892469      4.175645
  H      -3.965514     -7.282213      4.239986
  H      -2.605777     -7.669513      3.146082
  H      -7.023473     -6.033023      2.725724
  H      -6.022043     -6.738558      3.999938
  H      -5.143110     -5.621390      1.284409
  H      -4.948829     -7.301206      1.857938
  H      -2.056456     -3.767255      0.619278
  H      -3.785684     -4.120625      0.447220
  H      -1.665263     -5.521449      2.145679
  H      -2.680582     -6.263233      0.877770
  C      -3.235262     -1.352086      0.596902
  C      -2.956100     -1.781409      2.037155
  C      -1.521780     -1.403663      2.511129
  C      -0.430493     -2.306079      2.007536
  C      -0.083816     -3.448012      2.742667
  C       0.865423     -4.352369      2.273785
  C       1.516698     -4.140607      1.051164
  C       2.574774     -5.107882      0.562284
  C       3.899071     -4.916033      1.273976
  C       4.843649     -3.998877      0.795940
  C       6.043685     -3.789453      1.478362
  C       6.317654     -4.496376      2.651977
  C       5.387089     -5.420389      3.133130
  C       4.189726     -5.627905      2.445758
  C       1.192479     -2.986333      0.325794
  C       0.236267     -2.082281      0.795109
  C      -7.822125     -4.870883      5.262945
  C      -7.053393     -3.984622      4.283788
  C      -7.930722     -3.495794      3.103714
  C      -9.057729     -2.613315      3.573819
  C     -10.366335     -3.102883      3.691699
  C     -11.391097     -2.299487      4.187381
  C     -11.142457     -0.977646      4.582854
  C     -12.254373     -0.121707      5.151798
  C     -12.797320     -0.671655      6.454363
  C     -14.081180     -1.224958      6.526258
  C     -14.565828     -1.756830      7.724734
  C     -13.769149     -1.740609      8.870490
  C     -12.485614     -1.188891      8.810403
  C     -12.005295     -0.661577      7.612016
  C      -9.838067     -0.484534      4.456451
  C      -8.811732     -1.289087      3.958400
  C      -3.257859     -5.728433      7.473851
  C      -2.664968     -4.625281      6.592126
  C      -1.216352     -4.213500      6.969101
  C      -0.103449     -5.221147      6.816694
  C       0.011505     -6.346746      7.650098
  C       1.053488     -7.258403      7.486041
  C       2.018960     -7.084488      6.483028
  C       3.165777     -8.059600      6.329155
  C       4.208574     -7.900949      7.417421
  C       4.403263     -8.895491      8.382868
  C       5.357561     -8.735710      9.391661
  C       6.131370     -7.575485      9.445493
  C       5.945950     -6.576699      8.484705
  C       4.991267     -6.738936      7.481139
  C       1.921618     -5.950314      5.670734
  C       0.885118     -5.032334      5.843470
  H      -4.248901     -1.641339      0.285862
  H      -2.516867     -1.770275     -0.120583
  H      -3.163757     -0.257449      0.537542
  H      -3.645015     -1.221519      2.682192
  H      -1.337592     -0.362353      2.205284
  H      -1.528049     -1.427717      3.611626
  H      -0.587029     -3.633175      3.693802
  H       1.115511     -5.229084      2.876561
  H       2.711413     -4.973453     -0.520701
  H       2.229119     -6.140712      0.723661
  H       4.635314     -3.438731     -0.118841
  H       6.769079     -3.071279      1.091988
  H       7.256222     -4.334902      3.184356
  H       5.597676     -5.988562      4.041756
  H       3.470586     -6.361775      2.818051
  H       1.698631     -2.789581     -0.622200
  H       0.012474     -1.185876      0.211931
  H      -7.168004     -5.204031      6.081224
  H      -8.654395     -4.300012      5.695021
  H      -8.249066     -5.756584      4.770802
  H      -6.723759     -3.087790      4.822809
  H      -7.277058     -2.944431      2.409514
  H      -8.343737     -4.358392      2.557953
  H     -10.582591     -4.130866      3.390470
  H     -12.400910     -2.705964      4.279280
  H     -11.874919      0.899755      5.307895
  H     -13.076784     -0.051144      4.422888
  H     -14.710797     -1.235575      5.633176
  H     -15.570427     -2.182069      7.762298
  H     -14.146497     -2.152252      9.807960
  H     -11.858420     -1.167223      9.703657
  H     -10.999148     -0.236729      7.569768
  H      -9.626469      0.546607      4.749300
  H      -7.802006     -0.879956      3.863300
  H      -4.322425     -5.864257      7.236125
  H      -2.752568     -6.695286      7.351776
  H      -3.173214     -5.442673      8.531643
  H      -3.263188     -3.723084      6.772110
  H      -0.968493     -3.322423      6.371510
  H      -1.267681     -3.880590      8.019359
  H      -0.709871     -6.504501      8.454020
  H       1.125849     -8.119271      8.155202
  H       3.638522     -7.903096      5.346601
  H       2.782837     -9.091371      6.342615
  H       3.807336     -9.810367      8.337978
  H       5.497797     -9.522465     10.135092
  H       6.878072     -7.449248     10.231037
  H       6.550380     -5.668351      8.517344
  H       4.848347     -5.951864      6.736217
  H       2.681292     -5.762659      4.908872
  H       0.848998     -4.144579      5.209879
  N      -4.314566     -2.433789      4.860363
  H      -4.500401     -1.581107      5.396364
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.300272881563
  N      -3.242639     -3.224883      2.289771
  C      -2.947196     -4.125780      1.168781
  C      -2.666130     -5.517563      1.692774
  N      -3.653207     -5.852575      2.744987
  C      -4.965718     -6.244615      2.181585
  C      -6.037851     -5.969065      3.216373
  N      -5.824966     -4.636709      3.788980
  Mo     -4.018622     -3.891645      3.965359
  N      -2.855495     -4.937623      5.159039
  C      -2.192723     -6.152812      4.665438
  C      -3.121741     -6.858240      3.697042
  H      -1.939075     -6.825785      5.495335
  H      -1.235918     -5.896595      4.181065
  H      -3.970264     -7.282291      4.250104
  H      -2.612587     -7.673231      3.155055
  H      -7.027579     -6.031617      2.738714
  H      -6.024454     -6.734266      4.013108
  H      -5.148561     -5.624151      1.293773
  H      -4.955750     -7.303038      1.870440
  H      -2.059668     -3.774624      0.623078
  H      -3.789479     -4.125170      0.453811
  H      -1.669532     -5.527234      2.151587
  H      -2.686955     -6.269385      0.885787
  C      -3.233070     -1.358629      0.598747
  C      -2.955513     -1.784876      2.040032
  C      -1.521704     -1.406919      2.513788
  C      -0.429405     -2.305749      2.006107
  C      -0.083712     -3.452284      2.734589
  C       0.866169     -4.353783      2.261530
  C       1.520746     -4.133230      1.042214
  C       2.581007     -5.095893      0.549061
  C       3.903598     -4.906551      1.264915
  C       4.852749     -3.992198      0.790341
  C       6.051286     -3.786956      1.476888
  C       6.319445     -4.495870      2.650678
  C       5.384545     -5.417509      3.127946
  C       4.188628     -5.620401      2.436683
  C       1.198079     -2.974040      0.324127
  C       0.239661     -2.073941      0.796553
  C      -7.829337     -4.860616      5.263703
  C      -7.054077     -3.976346      4.287845
  C      -7.924890     -3.483964      3.104874
  C      -9.055959     -2.604366      3.570514
  C     -10.364509     -3.096727      3.677944
  C     -11.393972     -2.297563      4.170711
  C     -11.150319     -0.977096      4.573878
  C     -12.266734     -0.126448      5.141848
  C     -12.803538     -0.676105      6.447152
  C     -14.082668     -1.239684      6.523263
  C     -14.560852     -1.770946      7.724652
  C     -13.762301     -1.743901      8.868947
  C     -12.483367     -1.181995      8.804579
  C     -12.009518     -0.655277      7.603351
  C      -9.846086     -0.481076      4.457564
  C      -8.814983     -1.281442      3.962469
  C      -3.254728     -5.724295      7.482683
  C      -2.662084     -4.623894      6.597532
  C      -1.211781     -4.213859      6.969690
  C      -0.101692     -5.224704      6.817165
  C       0.012449     -6.347884      7.653953
  C       1.051882     -7.262631      7.490797
  C       2.016372     -7.093537      6.486184
  C       3.161551     -8.070832      6.334419
  C       4.207633     -7.908055      7.419242
  C       4.408827     -8.901388      8.384398
  C       5.366780     -8.738433      9.389295
  C       6.137625     -7.576160      9.439575
  C       5.945619     -6.578192      8.479081
  C       4.987376     -6.743646      7.479417
  C       1.919652     -5.961822      5.670201
  C       0.885234     -5.041213      5.841136
  H      -4.246592     -1.648045      0.287370
  H      -2.514086     -1.778781     -0.116992
  H      -3.160878     -0.264165      0.536780
  H      -3.643980     -1.223009      2.683848
  H      -1.339377     -0.364199      2.211569
  H      -1.527211     -1.435022      3.614334
  H      -0.587176     -3.642203      3.684698
  H       1.115157     -5.234147      2.859423
  H       2.719769     -4.954410     -0.532714
  H       2.236637     -6.130189      0.703502
  H       4.649157     -3.431097     -0.124943
  H       6.780002     -3.070597      1.093410
  H       7.256852     -4.337646      3.186086
  H       5.591094     -5.987992      4.036100
  H       3.466695     -6.353108      2.805769
  H       1.706875     -2.770692     -0.621088
  H       0.016068     -1.174273      0.218282
  H      -7.178180     -5.200155      6.081709
  H      -8.658589     -4.285919      5.696501
  H      -8.261460     -5.742229      4.768731
  H      -6.722152     -3.081625      4.829000
  H      -7.267795     -2.930495      2.415578
  H      -8.334094     -4.345669      2.554731
  H     -10.576777     -4.123911      3.371101
  H     -12.403457     -2.706785      4.254112
  H     -11.893454      0.897777      5.294858
  H     -13.090567     -0.062905      4.413942
  H     -14.713491     -1.258913      5.631167
  H     -15.561860     -2.204286      7.765574
  H     -14.134716     -2.155016      9.808635
  H     -11.854829     -1.151877      9.696655
  H     -11.007019     -0.222214      7.557590
  H      -9.638234      0.549154      4.756332
  H      -7.805504     -0.869629      3.876480
  H      -4.320129     -5.858727      7.247909
  H      -2.751200     -6.692007      7.360728
  H      -3.166718     -5.437394      8.539866
  H      -3.258231     -3.720231      6.777292
  H      -0.963386     -3.324408      6.369910
  H      -1.260167     -3.878812      8.019437
  H      -0.708115     -6.501700      8.459289
  H       1.123201     -8.121947      8.162117
  H       3.632122     -7.920009      5.349882
  H       2.777250     -9.101934      6.354004
  H       3.815235     -9.817929      8.342195
  H       5.512093     -9.524515     10.132490
  H       6.887055     -7.447676     10.222167
  H       6.547592     -5.668120      8.509095
  H       4.838957     -5.957004      6.735108
  H       2.678521     -5.778950      4.906437
  H       0.849505     -4.156132      5.203724
  N      -4.311305     -2.432062      4.865044
  H      -4.494890     -1.578282      5.400091
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.300281655605
  N      -3.241849     -3.224618      2.296447
  C      -2.950759     -4.127552      1.176054
  C      -2.671386     -5.519249      1.701161
  N      -3.656940     -5.850910      2.755802
  C      -4.971334     -6.241492      2.195658
  C      -6.040713     -5.961648      3.232131
  N      -5.824829     -4.628074      3.800757
  Mo     -4.016584     -3.887451      3.974217
  N      -2.853818     -4.934652      5.167001
  C      -2.193655     -6.151498      4.673668
  C      -3.125531     -6.856658      3.707919
  H      -1.938731     -6.823635      5.503819
  H      -1.237509     -5.897419      4.186791
  H      -3.973825     -7.278221      4.263243
  H      -2.619275     -7.673352      3.165859
  H      -7.031606     -6.024472      2.756940
  H      -6.026346     -6.724802      4.030810
  H      -5.154899     -5.622696      1.306805
  H      -4.963972     -7.300607      1.886783
  H      -2.063763     -3.779199      0.627622
  H      -3.794480     -4.126365      0.462749
  H      -1.673961     -5.530010      2.158188
  H      -2.694949     -6.272384      0.895519
  C      -3.231259     -1.361798      0.601452
  C      -2.953591     -1.785105      2.043528
  C      -1.519228     -1.407563      2.515272
  C      -0.427579     -2.305654      2.004898
  C      -0.083218     -3.454696      2.730128
  C       0.865499     -4.356081      2.254602
  C       1.521361     -4.132153      1.036587
  C       2.581133     -5.094097      0.540830
  C       3.902736     -4.910120      1.260035
  C       4.856133     -3.998177      0.789362
  C       6.053963     -3.798655      1.478848
  C       6.317415     -4.511294      2.651472
  C       5.378447     -5.430926      3.124606
  C       4.183150     -5.627898      2.430510
  C       1.200567     -2.970185      0.322208
  C       0.242256     -2.070878      0.796421
  C      -7.836172     -4.844043      5.267230
  C      -7.052713     -3.962152      4.295705
  C      -7.915379     -3.465007      3.109103
  C      -9.052518     -2.590605      3.569570
  C     -10.360865     -3.087012      3.660252
  C     -11.397421     -2.294347      4.148539
  C     -11.161319     -0.976464      4.564363
  C     -12.285026     -0.133914      5.129776
  C     -12.817252     -0.685831      6.436074
  C     -14.090192     -1.263146      6.512598
  C     -14.563542     -1.796290      7.715072
  C     -13.766272     -1.757502      8.859911
  C     -12.493440     -1.181920      8.795087
  C     -12.024388     -0.653307      7.592817
  C      -9.857293     -0.476278      4.464628
  C      -8.819070     -1.270082      3.973745
  C      -3.247189     -5.716717      7.493184
  C      -2.655115     -4.618960      6.604442
  C      -1.202927     -4.210787      6.971224
  C      -0.095115     -5.223913      6.816924
  C       0.018873     -6.346477      7.654510
  C       1.056553     -7.263025      7.490272
  C       2.019909     -7.095852      6.484310
  C       3.163832     -8.074482      6.332161
  C       4.212283     -7.911270      7.414746
  C       4.420234     -8.907463      8.375419
  C       5.381028     -8.744932      9.377698
  C       6.147916     -7.580187      9.429840
  C       5.949063     -6.579155      8.473853
  C       4.988020     -6.744206      7.476832
  C       1.923218     -5.964787      5.667324
  C       0.890185     -5.042754      5.838760
  H      -4.245090     -1.651013      0.290908
  H      -2.512692     -1.783974     -0.113468
  H      -3.158167     -0.267529      0.536979
  H      -3.640677     -1.220758      2.686672
  H      -1.337809     -0.364419      2.213967
  H      -1.522943     -1.437043      3.615846
  H      -0.586101     -3.645765      3.680316
  H       1.113325     -5.238322      2.850180
  H       2.722169     -4.947769     -0.539977
  H       2.235155     -6.128601      0.690028
  H       4.656404     -3.434460     -0.125162
  H       6.785829     -3.083827      1.098526
  H       7.254267     -4.357409      3.189110
  H       5.581598     -6.004837      4.031372
  H       3.458417     -6.359611      2.796092
  H       1.710558     -2.764268     -0.621808
  H       0.019391     -1.169558      0.220439
  H      -7.188730     -5.191876      6.084673
  H      -8.661425     -4.264569      5.701241
  H      -8.274894     -5.720252      4.768495
  H      -6.718204     -3.070091      4.839711
  H      -7.254113     -2.907619      2.426999
  H      -8.318732     -4.325252      2.552296
  H     -10.567226     -4.112437      3.343625
  H     -12.406521     -2.707150      4.218073
  H     -11.920464      0.893654      5.281446
  H     -13.108909     -0.078606      4.401354
  H     -14.719901     -1.291705      5.619964
  H     -15.559814     -2.240368      7.756371
  H     -14.135049     -2.170033      9.800412
  H     -11.866032     -1.142587      9.687598
  H     -11.026679     -0.209371      7.546599
  H      -9.655168      0.552245      4.773057
  H      -7.810045     -0.854542      3.901499
  H      -4.313626     -5.849136      7.262107
  H      -2.746089     -6.685608      7.370709
  H      -3.154854     -5.428927      8.549739
  H      -3.248932     -3.713788      6.784572
  H      -0.954714     -3.322453      6.369759
  H      -1.247790     -3.874394      8.020710
  H      -0.700720     -6.498681      8.460995
  H       1.127460     -8.122211      8.161814
  H       3.632772     -7.925884      5.346472
  H       2.778513     -9.105139      6.354148
  H       3.829765     -9.825944      8.331626
  H       5.531560     -9.533339     10.117388
  H       6.899493     -7.452118     10.210438
  H       6.547840     -5.667042      8.505471
  H       4.833963     -5.955044      6.736368
  H       2.681254     -5.783950      4.902263
  H       0.854197     -4.158735      5.199906
  N      -4.304112     -2.425877      4.872220
  H      -4.484464     -1.570838      5.406354
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.300288041448
  N      -3.241781     -3.226042      2.303519
  C      -2.953199     -4.131077      1.184307
  C      -2.675222     -5.522417      1.711095
  N      -3.660286     -5.851214      2.767058
  C      -4.975855     -6.240453      2.208470
  C      -6.043852     -5.956852      3.245367
  N      -5.825588     -4.622468      3.811227
  Mo     -4.015814     -3.885425      3.983078
  N      -2.853594     -4.933091      5.175974
  C      -2.195810     -6.151764      4.683844
  C      -3.129682     -6.856762      3.719910
  H      -1.940878     -6.822931      5.514764
  H      -1.239627     -5.900081      4.195740
  H      -3.978230     -7.275911      4.276680
  H      -2.625613     -7.675099      3.178354
  H      -7.035298     -6.019399      2.771338
  H      -6.029706     -6.718412      4.045575
  H      -5.159037     -5.622917      1.318667
  H      -4.970570     -7.300118      1.901470
  H      -2.066187     -3.785002      0.634384
  H      -3.797467     -4.129890      0.471639
  H      -1.677481     -5.533835      2.167359
  H      -2.700391     -6.276809      0.906714
  C      -3.230820     -1.367051      0.604193
  C      -2.953201     -1.787115      2.047273
  C      -1.518547     -1.408814      2.517361
  C      -0.426928     -2.306322      2.005738
  C      -0.082802     -3.456314      2.729729
  C       0.865962     -4.357253      2.253463
  C       1.522542     -4.131676      1.036117
  C       2.582703     -5.092732      0.539226
  C       3.903854     -4.910979      1.259841
  C       4.858700     -3.999922      0.790565
  C       6.056256     -3.802388      1.481049
  C       6.318156     -4.516295      2.653242
  C       5.377859     -5.435353      3.124912
  C       4.182779     -5.630297      2.429839
  C       1.202080     -2.968784      0.323145
  C       0.243351     -2.070153      0.797847
  C      -7.844199     -4.832045      5.268856
  C      -7.052803     -3.951972      4.302033
  C      -7.907375     -3.450294      3.111687
  C      -9.049701     -2.580079      3.567059
  C     -10.358218     -3.078802      3.641174
  C     -11.400801     -2.291095      4.124560
  C     -11.170760     -0.976104      4.552603
  C     -12.300787     -0.140395      5.115224
  C     -12.826440     -0.692062      6.424406
  C     -14.092400     -1.284154      6.503586
  C     -14.559370     -1.817414      7.708469
  C     -13.762625     -1.764039      8.853044
  C     -12.496739     -1.173623      8.785570
  C     -12.033996     -0.644878      7.580909
  C      -9.866517     -0.473477      4.469314
  C      -8.822289     -1.262174      3.982900
  C      -3.243195     -5.710467      7.504385
  C      -2.651371     -4.615165      6.612461
  C      -1.197937     -4.208020      6.975599
  C      -0.091521     -5.222306      6.819019
  C       0.022690     -6.345378      7.655806
  C       1.058704     -7.263340      7.488860
  C       2.020494     -7.096647      6.481347
  C       3.162634     -8.076825      6.326359
  C       4.215154     -7.914523      7.405146
  C       4.429744     -8.914313      8.360623
  C       5.394692     -8.753942      9.359235
  C       6.159184     -7.587718      9.412824
  C       5.953652     -6.583064      8.462044
  C       4.988436     -6.745937      7.468724
  C       1.923814     -5.964789      5.665387
  C       0.892180     -5.041682      5.839145
  H      -4.244587     -1.656886      0.294069
  H      -2.512000     -1.790579     -0.109645
  H      -3.157778     -0.272917      0.537340
  H      -3.639809     -1.220761      2.689170
  H      -1.338648     -0.365535      2.215614
  H      -1.520586     -1.438081      3.617949
  H      -0.585388     -3.647875      3.679955
  H       1.113767     -5.240110      2.848106
  H       2.724904     -4.943613     -0.541038
  H       2.236557     -6.127603      0.685384
  H       4.660308     -3.435318     -0.123691
  H       6.789164     -3.088063      1.101798
  H       7.254766     -4.363780      3.191681
  H       5.579967     -6.010552      4.031091
  H       3.457239     -6.361970      2.793935
  H       1.712849     -2.761481     -0.620135
  H       0.020494     -1.168320      0.222681
  H      -7.200596     -5.187669      6.085943
  H      -8.665955     -4.248405      5.703855
  H      -8.288592     -5.703110      4.766170
  H      -6.716621     -3.062456      4.849220
  H      -7.241846     -2.889522      2.436581
  H      -8.305395     -4.309013      2.548659
  H     -10.560007     -4.102147      3.315011
  H     -12.409921     -2.705972      4.180279
  H     -11.944955      0.890848      5.262597
  H     -13.125875     -0.095360      4.387600
  H     -14.721724     -1.324277      5.611121
  H     -15.550312     -2.273053      7.751843
  H     -14.126519     -2.176615      9.795420
  H     -11.869878     -1.122782      9.677878
  H     -11.041671     -0.189274      7.532643
  H      -9.668858      0.553184      4.786708
  H      -7.813391     -0.844258      3.923903
  H      -4.310013     -5.842447      7.274932
  H      -2.743135     -6.680112      7.383504
  H      -3.149143     -5.420456      8.560168
  H      -3.243688     -3.708920      6.792273
  H      -0.950203     -3.320076      6.373415
  H      -1.240222     -3.871290      8.025070
  H      -0.695561     -6.497145      8.463567
  H       1.129341     -8.123427      8.159270
  H       3.628251     -7.930147      5.338788
  H       2.776048     -9.106946      6.351049
  H       3.841118     -9.833909      8.315577
  H       5.550257     -9.545105     10.094922
  H       6.914005     -7.461250     10.190538
  H       6.550474     -5.669722      8.494876
  H       4.829029     -5.953848      6.732551
  H       2.680763     -5.784451      4.899138
  H       0.855673     -4.157619      5.200412
  N      -4.299566     -2.421926      4.878967
  H      -4.477425     -1.565676      5.412019
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.300292273263
  N      -3.242006     -3.225888      2.306525
  C      -2.953686     -4.131909      1.188090
  C      -2.675852     -5.522922      1.715896
  N      -3.660968     -5.850840      2.772103
  C      -4.976786     -6.239551      2.213610
  C      -6.044757     -5.954622      3.250185
  N      -5.825556     -4.620229      3.815731
  Mo     -4.015288     -3.884149      3.986962
  N      -2.852982     -4.931618      5.180087
  C      -2.196362     -6.151284      4.688902
  C      -3.130891     -6.856154      3.725476
  H      -1.942180     -6.821981      5.520435
  H      -1.239794     -5.900925      4.200880
  H      -3.979683     -7.274324      4.282608
  H      -2.627475     -7.675146      3.184304
  H      -7.036142     -6.016476      2.775970
  H      -6.031473     -6.715865      4.050719
  H      -5.159356     -5.622313      1.323500
  H      -4.972205     -7.299380      1.907199
  H      -2.066540     -3.786457      0.637954
  H      -3.797899     -4.131131      0.475372
  H      -1.678103     -5.534281      2.172108
  H      -2.701296     -6.277817      0.911988
  C      -3.231554     -1.368369      0.605440
  C      -2.953576     -1.787302      2.048860
  C      -1.518712     -1.408305      2.517997
  C      -0.427376     -2.306489      2.006907
  C      -0.083145     -3.455734      2.732095
  C       0.865364     -4.357302      2.256540
  C       1.521370     -4.133294      1.038594
  C       2.580824     -5.095281      0.542017
  C       3.902141     -4.914932      1.262525
  C       4.857287     -4.004219      0.793304
  C       6.055091     -3.807464      1.483526
  C       6.316892     -4.521700      2.655518
  C       5.376257     -5.440428      3.127225
  C       4.180954     -5.634704      2.432367
  C       1.200836     -2.971177      0.324425
  C       0.242555     -2.071761      0.798564
  C      -7.847948     -4.827903      5.268734
  C      -7.052687     -3.948137      4.304726
  C      -7.903185     -3.443654      3.112681
  C      -9.048024     -2.575673      3.565923
  C     -10.357063     -3.074403      3.629235
  C     -11.402535     -2.288834      4.109869
  C     -11.174931     -0.976259      4.546447
  C     -12.308175     -0.144043      5.107562
  C     -12.829572     -0.695267      6.418759
  C     -14.091051     -1.296699      6.499371
  C     -14.554221     -1.830209      7.705567
  C     -13.758128     -1.767791      8.850110
  C     -12.496773     -1.167931      8.781234
  C     -12.037769     -0.638918      7.575239
  C      -9.870067     -0.473565      4.473992
  C      -8.823022     -1.259946      3.989922
  C      -3.241660     -5.706604      7.509562
  C      -2.649934     -4.612408      6.616147
  C      -1.196302     -4.205132      6.978454
  C      -0.089846     -5.219117      6.820446
  C       0.024648     -6.343407      7.655516
  C       1.060356     -7.261352      7.486507
  C       2.021499     -7.093439      6.478557
  C       3.162809     -8.074111      6.320968
  C       4.217188     -7.914085      7.398265
  C       4.435219     -8.917757      8.348963
  C       5.401948     -8.760424      9.346302
  C       6.164875     -7.593321      9.403347
  C       5.955902     -6.584891      8.457379
  C       4.988871     -6.744709      7.465324
  C       1.924791     -5.960164      5.664576
  C       0.893461     -5.037115      5.840462
  H      -4.245247     -1.658679      0.295567
  H      -2.512586     -1.792013     -0.108173
  H      -3.158933     -0.274246      0.537961
  H      -3.640220     -1.220394      2.690230
  H      -1.339362     -0.365390      2.214679
  H      -1.519909     -1.435993      3.618594
  H      -0.585635     -3.646366      3.682537
  H       1.113455     -5.239538      2.851975
  H       2.723274     -4.946102     -0.538221
  H       2.233730     -6.129913      0.687767
  H       4.658930     -3.439236     -0.120719
  H       6.788288     -3.093449      1.104248
  H       7.253650     -4.369713      3.193839
  H       5.578207     -6.015733      4.033361
  H       3.455039     -6.366079      2.796340
  H       1.711277     -2.764964     -0.619267
  H       0.019734     -1.170495      0.222506
  H      -7.206117     -5.187896      6.085286
  H      -8.667789     -4.242401      5.704811
  H      -8.295277     -5.696067      4.763675
  H      -6.716081     -3.060073      4.854035
  H      -7.235422     -2.880725      2.441609
  H      -8.298382     -4.301242      2.545962
  H     -10.557172     -4.095912      3.296359
  H     -12.412120     -2.703700      4.156544
  H     -11.957407      0.889375      5.251701
  H     -13.134359     -0.105546      4.380916
  H     -14.720019     -1.343978      5.607001
  H     -15.541730     -2.293131      7.750016
  H     -14.119060     -2.180550      9.793537
  H     -11.870512     -1.109867      9.673521
  H     -11.048915     -0.175950      7.526046
  H      -9.674049      0.551512      4.797457
  H      -7.813814     -0.841703      3.939228
  H      -4.308380     -5.839177      7.280020
  H      -2.741515     -6.676455      7.390622
  H      -3.147964     -5.414645      8.564845
  H      -3.242069     -3.705949      6.795457
  H      -0.949136     -3.316959      6.376387
  H      -1.237856     -3.868738      8.028056
  H      -0.692966     -6.496127      8.463668
  H       1.131091     -8.122534      8.155486
  H       3.626839     -7.927059      5.332693
  H       2.775618     -9.104011      6.345583
  H       3.847756     -9.837952      8.301174
  H       5.560094     -9.554489     10.078293
  H       6.921112     -7.469039     10.180031
  H       6.551461     -5.670825      8.492928
  H       4.826812     -5.949663      6.732947
  H       2.681348     -5.778511      4.898250
  H       0.856695     -4.152038      5.203174
  N      -4.297915     -2.419706      4.881758
  H      -4.474878     -1.562911      5.414218
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.300294437356
  N      -3.242647     -3.226591      2.305653
  C      -2.952167     -4.132697      1.187843
  C      -2.673911     -5.523351      1.716390
  N      -3.660040     -5.851791      2.771509
  C      -4.975109     -6.240751      2.211434
  C      -6.044563     -5.956439      3.246656
  N      -5.825862     -4.622570      3.813662
  Mo     -4.016086     -3.885297      3.985858
  N      -2.853778     -4.931921      5.179877
  C      -2.197009     -6.151880      4.689825
  C      -3.130667     -6.856764      3.725516
  H      -1.944501     -6.822508      5.521947
  H      -1.239596     -5.901952      4.203286
  H      -3.979930     -7.275079      4.281820
  H      -2.626492     -7.675717      3.184952
  H      -7.035220     -6.017459      2.770815
  H      -6.032864     -6.718293      4.046639
  H      -5.156609     -5.623163      1.321373
  H      -4.969910     -7.300461      1.904646
  H      -2.064547     -3.786605      0.638883
  H      -3.795480     -4.132663      0.474084
  H      -1.676666     -5.534072      2.173667
  H      -2.698060     -6.278269      0.912433
  C      -3.232682     -1.369041      0.604698
  C      -2.954696     -1.788105      2.048143
  C      -1.519989     -1.408461      2.517654
  C      -0.428393     -2.307159      2.007956
  C      -0.083409     -3.455054      2.734940
  C       0.865641     -4.356751      2.260665
  C       1.520887     -4.134616      1.041963
  C       2.580481     -5.096999      0.546518
  C       3.902188     -4.914801      1.265696
  C       4.855726     -4.003293      0.794802
  C       6.053822     -3.804261      1.483842
  C       6.317368     -4.516792      2.656453
  C       5.378238     -5.436138      3.129998
  C       4.182713     -5.632828      2.436256
  C       1.199353     -2.974000      0.325792
  C       0.241056     -2.074110      0.798991
  C      -7.848584     -4.832163      5.266153
  C      -7.053429     -3.951481      4.302888
  C      -7.903981     -3.446247      3.111139
  C      -9.048036     -2.577651      3.565179
  C     -10.358107     -3.073845      3.625421
  C     -11.402677     -2.287024      4.106068
  C     -11.173079     -0.975906      4.545917
  C     -12.305561     -0.142985      5.107464
  C     -12.825009     -0.693319      6.419911
  C     -14.085307     -1.297193      6.501460
  C     -14.547109     -1.830617      7.708180
  C     -13.750845     -1.765650      8.852463
  C     -12.490780     -1.163225      8.782691
  C     -12.033102     -0.634300      7.576119
  C      -9.867073     -0.475719      4.476586
  C      -8.821008     -1.263245      3.992357
  C      -3.244822     -5.706215      7.509255
  C      -2.652565     -4.612099      6.616019
  C      -1.199518     -4.204174      6.979968
  C      -0.092319     -5.217322      6.822231
  C       0.022477     -6.342150      7.656542
  C       1.058395     -7.259726      7.486781
  C       2.019242     -7.091123      6.478607
  C       3.160099     -8.072055      6.319602
  C       4.215572     -7.913178      7.395977
  C       4.434539     -8.918240      8.345084
  C       5.402147     -8.762336      9.341764
  C       6.165085     -7.595242      9.399713
  C       5.955212     -6.585567      8.455348
  C       4.987271     -6.743942      7.463928
  C       1.922498     -5.957124      5.665695
  C       0.891101     -5.034325      5.842597
  H      -4.246217     -1.659707      0.294648
  H      -2.513450     -1.792272     -0.108918
  H      -3.160559     -0.274869      0.537549
  H      -3.642012     -1.221772      2.689283
  H      -1.340606     -0.365903      2.213139
  H      -1.521529     -1.434717      3.618247
  H      -0.586180     -3.645098      3.685341
  H       1.114468     -5.237990      2.857286
  H       2.722065     -4.949590     -0.534099
  H       2.233824     -6.131552      0.694042
  H       4.655878     -3.439477     -0.119619
  H       6.785884     -3.089825      1.103162
  H       7.254353     -4.363102      3.193898
  H       5.581400     -6.009775      4.036918
  H       3.457719     -6.364387      2.801684
  H       1.709111     -2.769184     -0.618570
  H       0.017860     -1.173745      0.221677
  H      -7.206678     -5.192515      6.082500
  H      -8.668497     -4.247077      5.702669
  H      -8.295689     -5.700115      4.760535
  H      -6.717450     -3.063656      4.852952
  H      -7.236004     -2.883174      2.440390
  H      -8.299635     -4.303298      2.543972
  H     -10.559977     -4.094182      3.290027
  H     -12.413250     -2.699746      4.150248
  H     -11.955037      0.890761      5.249681
  H     -13.132958     -0.106073      4.382171
  H     -14.714614     -1.346447      5.609432
  H     -15.533705     -2.295421      7.753296
  H     -14.110634     -2.178348      9.796352
  H     -11.864410     -1.103022      9.674764
  H     -11.045192     -0.169374      7.526475
  H      -9.669276      0.548319      4.802253
  H      -7.810889     -0.846955      3.943746
  H      -4.311040     -5.839965      7.278015
  H      -2.743761     -6.675864      7.392424
  H      -3.153325     -5.412810      8.564348
  H      -3.245412     -3.705961      6.794426
  H      -0.952382     -3.315723      6.378278
  H      -1.242022     -3.868092      8.029624
  H      -0.694903     -6.495514      8.464798
  H       1.129462     -8.121227      8.155305
  H       3.623172     -7.924932      5.330885
  H       2.772560     -9.101832      6.344324
  H       3.846940     -9.838313      8.296650
  H       5.560988     -9.557372     10.072543
  H       6.922037     -7.471892     10.175851
  H       6.550749     -5.671506      8.491575
  H       4.824686     -5.947943      6.732704
  H       2.678783     -5.774517      4.899319
  H       0.854333     -4.148470      5.206373
  N      -4.300199     -2.420743      4.880119
  H      -4.477879     -1.563880      5.412231
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.300295431670
  N      -3.242365     -3.225610      2.303771
  C      -2.951370     -4.131828      1.186149
  C      -2.673003     -5.522317      1.715051
  N      -3.659240     -5.850700      2.770073
  C      -4.974201     -6.239796      2.209983
  C      -6.043865     -5.955624      3.245013
  N      -5.825051     -4.621943      3.812360
  Mo     -4.015453     -3.884173      3.984127
  N      -2.852993     -4.930517      5.178248
  C      -2.196295     -6.150617      4.688548
  C      -3.129921     -6.855492      3.724216
  H      -1.944307     -6.821267      5.520819
  H      -1.238714     -5.900882      4.202278
  H      -3.979193     -7.273824      4.280494
  H      -2.625635     -7.674521      3.183833
  H      -7.034350     -6.016259      2.768730
  H      -6.032696     -6.717671      4.044816
  H      -5.155663     -5.622231      1.319896
  H      -4.968874     -7.299508      1.903184
  H      -2.063771     -3.785594      0.637265
  H      -3.794603     -4.132031      0.472292
  H      -1.675817     -5.532782      2.172490
  H      -2.696897     -6.277361      0.911180
  C      -3.232647     -1.367882      0.603094
  C      -2.954254     -1.787165      2.046376
  C      -1.519411     -1.407850      2.515740
  C      -0.428219     -2.307334      2.006655
  C      -0.083193     -3.454571      2.734582
  C       0.865281     -4.357042      2.260631
  C       1.519798     -4.136414      1.041280
  C       2.578671     -5.099792      0.546308
  C       3.900505     -4.917546      1.265194
  C       4.853952     -4.005896      0.794324
  C       6.052103     -3.806897      1.483305
  C       6.315699     -4.519557      2.655829
  C       5.376615     -5.438945      3.129372
  C       4.181071     -5.635618      2.435681
  C       1.198279     -2.976388      0.324120
  C       0.240621     -2.075678      0.797054
  C      -7.847198     -4.832189      5.265620
  C      -7.052465     -3.951147      4.302360
  C      -7.903689     -3.445463      3.111312
  C      -9.047474     -2.577037      3.566400
  C     -10.358016     -3.072161      3.624298
  C     -11.402326     -2.285367      4.105624
  C     -11.171973     -0.975402      4.548475
  C     -12.304260     -0.142688      5.110784
  C     -12.824292     -0.694732      6.422318
  C     -14.084434     -1.299223      6.502179
  C     -14.546925     -1.834388      7.707858
  C     -13.751533     -1.770541      8.852842
  C     -12.491692     -1.167486      8.784753
  C     -12.033309     -0.636842      7.579182
  C      -9.865425     -0.476253      4.481519
  C      -8.819642     -1.263736      3.996656
  C      -3.245039     -5.704364      7.507643
  C      -2.652364     -4.610432      6.614432
  C      -1.199411     -4.202656      6.978791
  C      -0.092198     -5.215892      6.821703
  C       0.022386     -6.340552      7.656313
  C       1.058499     -7.258013      7.487180
  C       2.019668     -7.089638      6.479241
  C       3.160588     -8.070593      6.320940
  C       4.215105     -7.912303      7.398376
  C       4.433798     -8.918038      8.346836
  C       5.400575     -8.762474      9.344384
  C       6.162910     -7.595048      9.403891
  C       5.953302     -6.584707      8.460195
  C       4.986206     -6.742759      7.467876
  C       1.923097     -5.955903      5.665981
  C       0.891556     -5.033127      5.842366
  H      -4.246418     -1.658212      0.293474
  H      -2.513910     -1.791432     -0.110841
  H      -3.160158     -0.273733      0.535980
  H      -3.641375     -1.220975      2.687841
  H      -1.339277     -0.365576      2.210682
  H      -1.521210     -1.433523      3.616344
  H      -0.585671     -3.643767      3.685317
  H       1.114056     -5.237810      2.857980
  H       2.719921     -4.953527     -0.534511
  H       2.231373     -6.133974      0.694971
  H       4.653986     -3.441953     -0.120000
  H       6.784152     -3.092419      1.102671
  H       7.252746     -4.365994      3.193212
  H       5.579771     -6.012548      4.036317
  H       3.455994     -6.367069      2.801149
  H       1.707369     -2.772801     -0.620875
  H       0.017458     -1.175760      0.219022
  H      -7.205016     -5.192547      6.081764
  H      -8.667099     -4.247290      5.702430
  H      -8.294267     -5.700142      4.759969
  H      -6.716383     -3.063436      4.852529
  H      -7.236072     -2.881988      2.440500
  H      -8.299598     -4.302209      2.543884
  H     -10.560515     -4.091633      3.286646
  H     -12.413351     -2.697188      4.147973
  H     -11.953394      0.890732      5.254437
  H     -13.131513     -0.104593      4.385389
  H     -14.713144     -1.347548      5.609678
  H     -15.533378     -2.299633      7.751644
  H     -14.111821     -2.184596      9.795950
  H     -11.866002     -1.108101      9.677361
  H     -11.045559     -0.171412      7.530985
  H      -9.666932      0.546860      4.809659
  H      -7.809061     -0.848343      3.949880
  H      -4.311308     -5.837794      7.276404
  H      -2.744334     -6.674204      7.390988
  H      -3.153546     -5.410833      8.562715
  H      -3.245214     -3.704246      6.792469
  H      -0.951993     -3.314446      6.376834
  H      -1.242169     -3.866219      8.028338
  H      -0.695282     -6.493821      8.464330
  H       1.129620     -8.119158      8.156164
  H       3.624691     -7.923095      5.332751
  H       2.772867     -9.100324      6.344711
  H       3.846605     -9.838312      8.297231
  H       5.559257     -9.558035     10.074630
  H       6.919188     -7.471945     10.180730
  H       6.548340     -5.670364      8.497649
  H       4.823904     -5.946245      6.737151
  H       2.679522     -5.773394      4.899719
  H       0.855150     -4.147257      5.206116
  N      -4.299819     -2.419413      4.878152
  H      -4.477581     -1.562409      5.409985
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.300297113522
  N      -3.242982     -3.226303      2.298646
  C      -2.949675     -4.132650      1.181645
  C      -2.671188     -5.522753      1.711398
  N      -3.658401     -5.851290      2.765419
  C      -4.972654     -6.240819      2.204180
  C      -6.043585     -5.957350      3.238096
  N      -5.825125     -4.624226      3.806756
  Mo     -4.016181     -3.884973      3.978796
  N      -2.853743     -4.930411      5.173769
  C      -2.196868     -6.150836      4.685252
  C      -3.129711     -6.855716      3.720156
  H      -1.946649     -6.821570      5.518002
  H      -1.238521     -5.901575      4.200289
  H      -3.979340     -7.274212      4.275775
  H      -2.624769     -7.674830      3.180458
  H      -7.033357     -6.017121      2.760144
  H      -6.034012     -6.720041      4.037291
  H      -5.153519     -5.623154      1.314036
  H      -4.966590     -7.300462      1.897129
  H      -2.061728     -3.785839      0.633742
  H      -3.792125     -4.133523      0.466856
  H      -1.674498     -5.532539      2.169972
  H      -2.693700     -6.278012      0.907665
  C      -3.233356     -1.368563      0.598254
  C      -2.955082     -1.787789      2.041542
  C      -1.520570     -1.408245      2.511683
  C      -0.428949     -2.307947      2.003971
  C      -0.083427     -3.454218      2.733074
  C       0.865333     -4.356830      2.259918
  C       1.519535     -4.137358      1.040210
  C       2.578810     -5.100932      0.546462
  C       3.900166     -4.917089      1.265826
  C       4.852856     -4.004257      0.795647
  C       6.050378     -3.804012      1.485415
  C       6.313994     -4.516576      2.658000
  C       5.375642     -5.437039      3.130875
  C       4.180770     -5.634951      2.436395
  C       1.197465     -2.978242      0.321767
  C       0.239590     -2.077366      0.793945
  C      -7.845785     -4.836994      5.261866
  C      -7.052475     -3.954735      4.298584
  C      -7.905798     -3.448419      3.109315
  C      -9.047472     -2.578601      3.567169
  C     -10.359577     -3.069700      3.621949
  C     -11.401746     -2.281312      4.105479
  C     -11.167573     -0.973856      4.553611
  C     -12.297571     -0.139839      5.118671
  C     -12.816821     -0.693485      6.429900
  C     -14.076541     -1.299067      6.509163
  C     -14.538482     -1.836186      7.714166
  C     -13.743000     -1.773162      8.859195
  C     -12.483707     -1.168962      8.791702
  C     -12.025839     -0.636409      7.586730
  C      -9.859333     -0.478637      4.489745
  C      -8.815749     -1.267684      4.002822
  C      -3.248659     -5.703642      7.503005
  C      -2.655144     -4.609837      6.610174
  C      -1.202694     -4.201848      6.976082
  C      -0.095187     -5.214981      6.820553
  C       0.019125     -6.339103      7.655989
  C       1.055840     -7.256150      7.488421
  C       2.017833     -7.088093      6.481176
  C       3.159311     -8.068659      6.324746
  C       4.211947     -7.910296      7.404062
  C       4.430822     -8.916772      8.351683
  C       5.396030     -8.760873      9.350706
  C       6.156523     -7.592356      9.412614
  C       5.946700     -6.581242      8.469797
  C       4.981199     -6.739665      7.475953
  C       1.921407     -5.955051      5.666984
  C       0.889301     -5.032578      5.841899
  H      -4.247284     -1.658657      0.288876
  H      -2.514986     -1.792779     -0.115667
  H      -3.160413     -0.274468      0.530885
  H      -3.642560     -1.222101      2.683050
  H      -1.339682     -0.366193      2.206307
  H      -1.523586     -1.433424      3.612304
  H      -0.585898     -3.642959      3.683917
  H       1.114373     -5.236920      2.858157
  H       2.720078     -4.956089     -0.534543
  H       2.231689     -6.134966      0.696549
  H       4.652783     -3.440387     -0.118706
  H       6.781888     -3.088670      1.105367
  H       7.250600     -4.362214      3.195936
  H       5.578830     -6.010454      4.037938
  H       3.456140     -6.367090      2.801364
  H       1.706036     -2.775687     -0.623734
  H       0.016054     -1.178105      0.215026
  H      -7.203009     -5.196565      6.077917
  H      -8.666348     -4.253109      5.698828
  H      -8.291781     -5.705481      4.756191
  H      -6.716537     -3.067158      4.848990
  H      -7.239169     -2.885431      2.437045
  H      -8.303843     -4.304654      2.542644
  H     -10.565132     -4.087283      3.280449
  H     -12.414186     -2.689892      4.145493
  H     -11.944633      0.892675      5.263581
  H     -13.125830     -0.099221      4.394579
  H     -14.705482     -1.346649      5.616783
  H     -15.524585     -2.302227      7.757455
  H     -14.102783     -2.188731      9.801832
  H     -11.857932     -1.110105      9.684291
  H     -11.038474     -0.170070      7.539270
  H      -9.657647      0.542454      4.822220
  H      -7.803703     -0.855575      3.958541
  H      -4.314755     -5.837172      7.270957
  H      -2.747857     -6.673523      7.387227
  H      -3.158205     -5.409672      8.558061
  H      -3.248412     -3.703768      6.787249
  H      -0.954700     -3.313930      6.373902
  H      -1.246552     -3.864947      8.025442
  H      -0.699298     -6.492262      8.463361
  H       1.127078     -8.116537      8.158381
  H       3.625277     -7.920789      5.337475
  H       2.771764     -9.098483      6.347346
  H       3.844957     -9.837797      8.300279
  H       5.554976     -9.557042     10.080238
  H       6.911528     -7.468968     10.190655
  H       6.540215     -5.665984      8.509150
  H       4.818829     -5.942535      6.745912
  H       2.678195     -5.772757      4.901018
  H       0.853388     -4.146884      5.205346
  N      -4.301956     -2.420071      4.872227
  H      -4.480365     -1.562820      5.403435
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.300298279947
  N      -3.243595     -3.227209      2.294482
  C      -2.948694     -4.133954      1.178169
  C      -2.670283     -5.523679      1.708863
  N      -3.658256     -5.851900      2.762226
  C      -4.972080     -6.241621      2.200204
  C      -6.043871     -5.958296      3.233296
  N      -5.825410     -4.625610      3.802880
  Mo     -4.016805     -3.885515      3.974730
  N      -2.854399     -4.930147      5.170474
  C      -2.197714     -6.151087      4.683049
  C      -3.130195     -6.856019      3.717590
  H      -1.948838     -6.821706      5.516287
  H      -1.238798     -5.902535      4.198872
  H      -3.980127     -7.274329      4.272886
  H      -2.625021     -7.675415      3.178513
  H      -7.033124     -6.017223      2.754109
  H      -6.035657     -6.721429      4.032073
  H      -5.152486     -5.624065      1.309890
  H      -4.965626     -7.301270      1.893167
  H      -2.060460     -3.786955      0.630893
  H      -3.790578     -4.135394      0.462703
  H      -1.673975     -5.532954      2.168298
  H      -2.691839     -6.279339      0.905477
  C      -3.233998     -1.370046      0.593633
  C      -2.955829     -1.788696      2.037077
  C      -1.521551     -1.408862      2.507681
  C      -0.429516     -2.308610      2.000949
  C      -0.083617     -3.454188      2.730893
  C       0.865435     -4.356838      2.258360
  C       1.519564     -4.138069      1.038505
  C       2.579343     -5.101689      0.545852
  C       3.900028     -4.917044      1.266269
  C       4.852165     -4.002878      0.797557
  C       6.048955     -3.802008      1.488416
  C       6.312371     -4.515274      2.660631
  C       5.374570     -5.437026      3.132063
  C       4.180426     -5.635558      2.436479
  C       1.197086     -2.979605      0.319164
  C       0.238885     -2.078735      0.790682
  C      -7.845285     -4.840080      5.259020
  C      -7.052547     -3.956867      4.296153
  C      -7.907157     -3.449518      3.108255
  C      -9.047148     -2.578559      3.568252
  C     -10.360830     -3.065808      3.617959
  C     -11.401576     -2.276411      4.103027
  C     -11.164282     -0.971888      4.557893
  C     -12.292652     -0.137221      5.125277
  C     -12.811424     -0.692829      6.435902
  C     -14.070080     -1.300833      6.514015
  C     -14.531493     -1.840147      7.718222
  C     -13.736576     -1.776896      8.863664
  C     -12.478431     -1.170235      8.797327
  C     -12.021064     -0.635503      7.593097
  C      -9.854349     -0.480425      4.499085
  C      -8.812253     -1.270408      4.010621
  C      -3.250909     -5.702223      7.499926
  C      -2.656794     -4.608897      6.606907
  C      -1.204536     -4.200876      6.973449
  C      -0.096997     -5.214143      6.819083
  C       0.017204     -6.337597      7.655453
  C       1.054376     -7.254352      7.489235
  C       2.016882     -7.086787      6.482377
  C       3.158918     -8.066950      6.327649
  C       4.209759     -7.908508      7.408707
  C       4.429715     -8.916219      8.354741
  C       5.393555     -8.760083      9.355054
  C       6.151516     -7.590087      9.419905
  C       5.940565     -6.577682      8.478707
  C       4.976461     -6.736372      7.483547
  C       1.920374     -5.954580      5.667061
  C       0.887857     -5.032304      5.840700
  H      -4.248130     -1.659856      0.284629
  H      -2.516064     -1.795242     -0.120144
  H      -3.160429     -0.276043      0.525565
  H      -3.643492     -1.223085      2.678449
  H      -1.340248     -0.366941      2.202107
  H      -1.525429     -1.433750      3.608315
  H      -0.586058     -3.642527      3.681837
  H       1.114686     -5.236434      2.857236
  H       2.721220     -4.957545     -0.535158
  H       2.232255     -6.135639      0.696545
  H       4.652230     -3.438447     -0.116477
  H       6.780041     -3.085614      1.109541
  H       7.248445     -4.360495      3.199380
  H       5.577631     -6.010956      4.038831
  H       3.456180     -6.368636      2.800337
  H       1.705416     -2.777708     -0.626608
  H       0.015006     -1.179987      0.211102
  H      -7.202458     -5.199499      6.075107
  H      -8.666327     -4.256836      5.695968
  H      -8.290590     -5.708665      4.752909
  H      -6.716476     -3.069715      4.847103
  H      -7.241100     -2.887020      2.434961
  H      -8.307047     -4.305159      2.542004
  H     -10.568828     -4.081194      3.271429
  H     -12.415386     -2.681961      4.139006
  H     -11.938119      0.894484      5.271908
  H     -13.121512     -0.094218      4.402041
  H     -14.698688     -1.348520      5.621405
  H     -15.516769     -2.308021      7.760609
  H     -14.095935     -2.194160      9.805715
  H     -11.853108     -1.111083      9.690213
  H     -11.034583     -0.167187      7.546715
  H      -9.650105      0.538389      4.836934
  H      -7.798803     -0.861332      3.970409
  H      -4.317014     -5.835486      7.267746
  H      -2.750367     -6.672297      7.384670
  H      -3.160652     -5.407895      8.554904
  H      -3.250096     -3.702704      6.783178
  H      -0.956117     -3.313361      6.370850
  H      -1.248930     -3.863359      8.022590
  H      -0.701733     -6.490466      8.462428
  H       1.125791     -8.113986      8.160148
  H       3.626611     -7.918607      5.341250
  H       2.771645     -9.096909      6.349069
  H       3.845761     -9.838330      8.301068
  H       5.553433     -9.557248     10.083296
  H       6.905404     -7.466522     10.199003
  H       6.532033     -5.661205      8.520403
  H       4.813217     -5.938233      6.754808
  H       2.677368     -5.772745      4.901183
  H       0.852127     -4.146990      5.203613
  N      -4.303204     -2.420290      4.867455
  H      -4.481770     -1.562636      5.397969
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.300299405399
  N      -3.244584     -3.229366      2.290744
  C      -2.948100     -4.136511      1.175148
  C      -2.669771     -5.525877      1.706758
  N      -3.658566     -5.853768      2.759429
  C      -4.971915     -6.243711      2.196465
  C      -6.044600     -5.960537      3.228694
  N      -5.826366     -4.628206      3.799107
  Mo     -4.018105     -3.887268      3.971007
  N      -2.855796     -4.930989      5.167653
  C      -2.199193     -6.152421      4.681324
  C      -3.131200     -6.857569      3.715521
  H      -1.951384     -6.822776      5.515085
  H      -1.239771     -5.904517      4.197828
  H      -3.981487     -7.275618      4.270473
  H      -2.625799     -7.677256      3.177092
  H      -7.033369     -6.018870      2.748388
  H      -6.037496     -6.724037      4.027123
  H      -5.151787     -5.626259      1.305976
  H      -4.965025     -7.303361      1.889447
  H      -2.059474     -3.789359      0.628624
  H      -3.789310     -4.138528      0.458891
  H      -1.673866     -5.534656      2.167095
  H      -2.690342     -6.281973      0.903758
  C      -3.234988     -1.373101      0.589004
  C      -2.957308     -1.790793      2.032796
  C      -1.523523     -1.410108      2.504109
  C      -0.430574     -2.309217      1.998202
  C      -0.084171     -3.454310      2.728651
  C       0.865798     -4.356379      2.256836
  C       1.520409     -4.137429      1.037284
  C       2.581428     -5.100302      0.545783
  C       3.901233     -4.914268      1.267483
  C       4.852459     -3.998408      0.800247
  C       6.048335     -3.796288      1.492299
  C       6.311782     -4.509990      2.664248
  C       5.374912     -5.433430      3.134217
  C       4.181656     -5.633205      2.437434
  C       1.197365     -2.979456      0.317408
  C       0.238182     -2.079232      0.788145
  C      -7.845500     -4.844425      5.256234
  C      -7.053449     -3.960323      4.293617
  C      -7.909357     -3.452398      3.106901
  C      -9.047306     -2.579659      3.568706
  C     -10.362537     -3.062964      3.614821
  C     -11.401531     -2.272035      4.101248
  C     -11.160795     -0.969968      4.561213
  C     -12.287085     -0.133971      5.130782
  C     -12.805084     -0.690406      6.441381
  C     -14.062665     -1.300662      6.519344
  C     -14.523113     -1.841074      7.723414
  C     -13.728321     -1.776672      8.868886
  C     -12.471287     -1.167718      8.802716
  C     -12.014869     -0.631884      7.598600
  C      -9.849236     -0.482362      4.505925
  C      -8.808953     -1.273806      4.016076
  C      -3.253419     -5.701865      7.497413
  C      -2.658939     -4.609022      6.604065
  C      -1.206882     -4.200707      6.971076
  C      -0.099207     -5.213960      6.817525
  C       0.014989     -6.336860      7.654627
  C       1.052560     -7.253344      7.489455
  C       2.015473     -7.086044      6.482948
  C       3.158121     -8.065703      6.329595
  C       4.207308     -7.907240      7.412245
  C       4.428234     -8.916270      8.356619
  C       5.390785     -8.760145      9.358182
  C       6.146425     -7.588836      9.425986
  C       5.934455     -6.575052      8.486475
  C       4.971663     -6.733748      7.490062
  C       1.918811     -5.954484      5.666750
  C       0.885896     -5.032456      5.839331
  H      -4.249115     -1.662975      0.280031
  H      -2.517050     -1.799084     -0.124293
  H      -3.161119     -0.279179      0.520062
  H      -3.645509     -1.225235      2.673638
  H      -1.342536     -0.368114      2.198594
  H      -1.528183     -1.434968      3.604746
  H      -0.586875     -3.642704      3.679446
  H       1.115429     -5.235619      2.856067
  H       2.724190     -4.956418     -0.535138
  H       2.235079     -6.134466      0.696648
  H       4.652518     -3.433626     -0.113568
  H       6.778690     -3.078542      1.114577
  H       7.247165     -4.354226      3.203908
  H       5.578044     -6.007725      4.040736
  H       3.458172     -6.367602      2.800164
  H       1.705978     -2.777494     -0.628196
  H       0.013796     -1.180879      0.208150
  H      -7.202704     -5.203214      6.072617
  H      -8.667342     -4.261982      5.692777
  H      -8.289685     -5.713417      4.749848
  H      -6.717355     -3.073481      4.845002
  H      -7.243836     -2.891105      2.432041
  H      -8.311503     -4.307716      2.541768
  H     -10.573178     -4.076499      3.264488
  H     -12.416646     -2.674549      4.134362
  H     -11.930532      0.896884      5.278384
  H     -13.116722     -0.088707      4.408605
  H     -14.691223     -1.349196      5.626745
  H     -15.507573     -2.310665      7.765693
  H     -14.086958     -2.194773      9.810838
  H     -11.846086     -1.107573      9.695620
  H     -11.029270     -0.161702      7.552413
  H      -9.642282      0.534580      4.847738
  H      -7.794175     -0.867765      3.978744
  H      -4.319457     -5.835200      7.264970
  H      -2.752819     -6.671992      7.382845
  H      -3.163529     -5.407048      8.552284
  H      -3.252355     -3.702750      6.779540
  H      -0.958267     -3.313400      6.368262
  H      -1.251761     -3.862813      8.020070
  H      -0.704307     -6.489511      8.461326
  H       1.124096     -8.112451      8.161032
  H       3.627282     -7.916740      5.343973
  H       2.771266     -9.095847      6.349900
  H       3.846075     -9.839377      8.300638
  H       5.551465     -9.558365     10.085092
  H       6.899272     -7.465300     10.206092
  H       6.524075     -5.657499      8.530518
  H       4.807562     -5.934535      6.762698
  H       2.676051     -5.772990      4.901027
  H       0.850149     -4.147517      5.201737
  N      -4.305162     -2.421748      4.863037
  H      -4.483895     -1.563708      5.392872
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.300299943395
  N      -3.245282     -3.231367      2.288811
  C      -2.948066     -4.139049      1.173850
  C      -2.669898     -5.528097      1.706354
  N      -3.659147     -5.855353      2.758792
  C      -4.972310     -6.245402      2.195406
  C      -6.045433     -5.961962      3.227132
  N      -5.827187     -4.629763      3.797810
  Mo     -4.019016     -3.888473      3.969340
  N      -2.856742     -4.931403      5.166709
  C      -2.200361     -6.153322      4.681241
  C      -3.132270     -6.858817      3.715564
  H      -1.952930     -6.823221      5.515471
  H      -1.240733     -5.906009      4.197847
  H      -3.982792     -7.276376      4.270523
  H      -2.626961     -7.678898      3.177662
  H      -7.033967     -6.019960      2.746280
  H      -6.038967     -6.725551      4.025482
  H      -5.151840     -5.628212      1.304671
  H      -4.965296     -7.305121      1.888640
  H      -2.059155     -3.792075      0.627677
  H      -3.788866     -4.141506      0.457118
  H      -1.674209     -5.536550      2.167170
  H      -2.690024     -6.284730      0.903859
  C      -3.235748     -1.376236      0.585805
  C      -2.958407     -1.792818      2.029965
  C      -1.524939     -1.411394      2.501584
  C      -0.431311     -2.309844      1.995936
  C      -0.084528     -3.454763      2.726514
  C       0.866209     -4.356227      2.255108
  C       1.521303     -4.136756      1.035904
  C       2.583404     -5.098833      0.545164
  C       3.902480     -4.911926      1.267997
  C       4.852810     -3.994387      0.802242
  C       6.047964     -3.791349      1.495231
  C       6.311633     -4.505787      2.666687
  C       5.375674     -5.430891      3.135190
  C       4.183114     -5.631600      2.437449
  C       1.197803     -2.979015      0.315880
  C       0.237772     -2.079454      0.786150
  C      -7.846185     -4.846622      5.255226
  C      -7.054190     -3.962160      4.292894
  C      -7.910645     -3.453839      3.106759
  C      -9.047236     -2.579734      3.569421
  C     -10.363689     -3.060008      3.611662
  C     -11.401732     -2.268091      4.098571
  C     -11.158706     -0.968084      4.563052
  C     -12.283765     -0.131244      5.133823
  C     -12.801864     -0.688578      6.444001
  C     -14.058056     -1.301797      6.520893
  C     -14.518215     -1.843282      7.724582
  C     -13.724542     -1.777013      8.870711
  C     -12.468906     -1.165062      8.805633
  C     -12.012769     -0.628136      7.601896
  C      -9.845873     -0.483432      4.511553
  C      -8.806589     -1.275797      4.021154
  C      -3.254227     -5.700635      7.497091
  C      -2.659645     -4.608550      6.602907
  C      -1.207486     -4.200173      6.969467
  C      -0.099931     -5.213627      6.816313
  C       0.014453     -6.335874      7.654238
  C       1.052097     -7.252380      7.489639
  C       2.014845     -7.085725      6.482869
  C       3.157725     -8.065222      6.330229
  C       4.205919     -7.907066      7.413858
  C       4.428262     -8.917661      8.356208
  C       5.390150     -8.761915      9.358478
  C       6.143677     -7.589427      9.429017
  C       5.930252     -6.574039      8.491543
  C       4.968140     -6.732357      7.494445
  C       1.917863     -5.954880      5.665710
  C       0.884911     -5.032803      5.837732
  H      -4.249887     -1.666158      0.276921
  H      -2.517803     -1.802947     -0.127043
  H      -3.161602     -0.282393      0.515935
  H      -3.646967     -1.227031      2.670224
  H      -1.344540     -0.369252      2.196229
  H      -1.529845     -1.436401      3.602218
  H      -0.587486     -3.643340      3.677136
  H       1.116179     -5.235329      2.854395
  H       2.727065     -4.954761     -0.535610
  H       2.237722     -6.133258      0.695743
  H       4.652723     -3.428995     -0.111163
  H       6.777594     -3.072270      1.118642
  H       7.246450     -4.349236      3.207094
  H       5.578990     -6.005776      4.041291
  H       3.460405     -6.367310      2.799082
  H       1.706780     -2.776699     -0.629451
  H       0.012968     -1.181293      0.206022
  H      -7.203793     -5.204899      6.072141
  H      -8.668721     -4.264583      5.691022
  H      -8.289480     -5.715930      4.748605
  H      -6.717934     -3.075629      4.844650
  H      -7.245294     -2.893706      2.430751
  H      -8.314417     -4.308997      2.542544
  H     -10.576026     -4.071987      3.257875
  H     -12.417835     -2.668342      4.128535
  H     -11.925738      0.898905      5.282688
  H     -13.113532     -0.084031      4.411941
  H     -14.685741     -1.351754      5.627758
  H     -15.501621     -2.315146      7.766056
  H     -14.083030     -2.195926      9.812359
  H     -11.844629     -1.103387      9.699077
  H     -11.028307     -0.155509      7.556521
  H      -9.637186      0.531988      4.856815
  H      -7.790815     -0.871989      3.986903
  H      -4.320346     -5.833809      7.264947
  H      -2.753867     -6.670952      7.382989
  H      -3.164007     -5.405295      8.551782
  H      -3.252842     -3.702007      6.777770
  H      -0.958851     -3.313187      6.366202
  H      -1.252228     -3.861744      8.018288
  H      -0.704742     -6.487979      8.461135
  H       1.123832     -8.110968      8.161855
  H       3.627773     -7.915759      5.345094
  H       2.771051     -9.095458      6.349678
  H       3.847764     -9.841679      8.298062
  H       5.551923     -9.561357     10.083801
  H       6.895981     -7.466211     10.209696
  H       6.518220     -5.655535      8.537771
  H       4.802790     -5.931913      6.768722
  H       2.675032     -5.774045      4.899755
  H       0.848905     -4.148384      5.199449
  N      -4.306071     -2.422536      4.860649
  H      -4.484568     -1.564037      5.389826
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.300301097776
  N      -3.245776     -3.232830      2.288528
  C      -2.948442     -4.140668      1.173744
  C      -2.670316     -5.529639      1.706502
  N      -3.659622     -5.856648      2.758982
  C      -4.972749     -6.246769      2.195522
  C      -6.045927     -5.963292      3.227171
  N      -5.827794     -4.631058      3.797807
  Mo     -4.019663     -3.889599      3.969153
  N      -2.857323     -4.932177      5.166739
  C      -2.200956     -6.154230      4.681500
  C      -3.132851     -6.859967      3.716007
  H      -1.953325     -6.823855      5.515889
  H      -1.241367     -5.907033      4.197959
  H      -3.983443     -7.277268      4.271051
  H      -2.627641     -7.680208      3.178272
  H      -7.034461     -6.021415      2.746334
  H      -6.039379     -6.726843      4.025563
  H      -5.152198     -5.629630      1.304736
  H      -4.965702     -7.306505      1.888819
  H      -2.059388     -3.793794      0.627720
  H      -3.789074     -4.143240      0.456826
  H      -1.674646     -5.538026      2.167363
  H      -2.690431     -6.286476      0.904204
  C      -3.236342     -1.378237      0.584853
  C      -2.959311     -1.794237      2.029238
  C      -1.526112     -1.412186      2.501040
  C      -0.431992     -2.310009      1.995347
  C      -0.085017     -3.454984      2.725787
  C       0.866285     -4.355925      2.254566
  C       1.521833     -4.135805      1.035714
  C       2.584662     -5.097189      0.545245
  C       3.903397     -4.909564      1.268521
  C       4.853095     -3.991063      0.803361
  C       6.047886     -3.787282      1.496742
  C       6.311848     -4.501921      2.668013
  C       5.376535     -5.427984      3.135908
  C       4.184330     -5.629442      2.437771
  C       1.198119     -2.978045      0.315845
  C       0.237464     -2.079034      0.785902
  C      -7.846772     -4.847958      5.255334
  C      -7.054867     -3.963534      4.292890
  C      -7.911506     -3.455472      3.106798
  C      -9.047426     -2.580471      3.569447
  C     -10.364278     -3.059684      3.611407
  C     -11.401783     -2.267040      4.098289
  C     -11.157774     -0.967322      4.563051
  C     -12.282141     -0.129651      5.133996
  C     -12.800433     -0.686679      6.444215
  C     -14.055837     -1.301519      6.520809
  C     -14.515898     -1.842851      7.724606
  C     -13.722922     -1.774809      8.871100
  C     -12.468066     -1.161212      8.806333
  C     -12.012029     -0.624425      7.602505
  C      -9.844548     -0.483704      4.511756
  C      -8.805812     -1.276787      4.021380
  C      -3.254269     -5.700825      7.497418
  C      -2.659882     -4.608990      6.602816
  C      -1.207684     -4.200390      6.969018
  C      -0.100053     -5.213762      6.815760
  C       0.014531     -6.335852      7.653853
  C       1.052188     -7.252353      7.489242
  C       2.014769     -7.085766      6.482318
  C       3.157737     -8.065155      6.329624
  C       4.205608     -7.907449      7.413628
  C       4.428481     -8.919021      8.354802
  C       5.390119     -8.763852      9.357408
  C       6.142866     -7.590962      9.429450
  C       5.928899     -6.574589      8.493160
  C       4.967040     -6.732327      7.495741
  C       1.917595     -5.955041      5.664999
  C       0.884615     -5.033003      5.836989
  H      -4.250334     -1.668438      0.275766
  H      -2.518073     -1.804956     -0.127659
  H      -3.162398     -0.284399      0.514636
  H      -3.648230     -1.228380      2.669056
  H      -1.346412     -0.369872      2.195851
  H      -1.530969     -1.437364      3.601670
  H      -0.588235     -3.643855      3.676212
  H       1.116475     -5.235047      2.853727
  H       2.728700     -4.952892     -0.535452
  H       2.239630     -6.131868      0.695559
  H       4.652789     -3.425503     -0.109891
  H       6.777015     -3.067461      1.120595
  H       7.246368     -4.344726      3.208744
  H       5.580080     -6.003038      4.041850
  H       3.462194     -6.365947      2.798939
  H       1.707491     -2.775224     -0.629165
  H       0.012434     -1.180875      0.205859
  H      -7.204606     -5.205526      6.072728
  H      -8.669835     -4.266135      5.690432
  H      -8.289367     -5.717721      4.748889
  H      -6.718578     -3.077001      4.844618
  H      -7.246182     -2.896243      2.430017
  H      -8.316063     -4.310797      2.543393
  H     -10.577312     -4.071432      3.257381
  H     -12.418178     -2.666555      4.128022
  H     -11.923227      0.900159      5.283017
  H     -13.111907     -0.081662      4.412165
  H     -14.682946     -1.352845      5.627347
  H     -15.498710     -2.315969      7.765873
  H     -14.081394     -2.193584      9.812815
  H     -11.844382     -1.098133      9.700091
  H     -11.028215     -0.150439      7.557277
  H      -9.635173      0.531529      4.857153
  H      -7.789745     -0.873705      3.987348
  H      -4.320358     -5.834261      7.265296
  H      -2.753744     -6.671100      7.383653
  H      -3.164064     -5.405139      8.552009
  H      -3.253084     -3.702408      6.777506
  H      -0.959262     -3.313380      6.365707
  H      -1.252293     -3.861922      8.017833
  H      -0.704464     -6.487795      8.460957
  H       1.124014     -8.110875      8.161529
  H       3.628013     -7.915251      5.344661
  H       2.771169     -9.095440      6.348571
  H       3.848624     -9.843365      8.295452
  H       5.552267     -9.564044     10.081817
  H       6.894970     -7.468200     10.210392
  H       6.516280     -5.655771      8.540582
  H       4.801176     -5.931130      6.770969
  H       2.674768     -5.774321      4.899019
  H       0.848403     -4.148750      5.198498
  N      -4.306638     -2.423513      4.860257
  H      -4.484936     -1.564836      5.389210
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.300301303340
  N      -3.245976     -3.234010      2.289927
  C      -2.949340     -4.142162      1.175257
  C      -2.671341     -5.531074      1.708306
  N      -3.660272     -5.857488      2.761354
  C      -4.973666     -6.247645      2.198433
  C      -6.046421     -5.963765      3.230401
  N      -5.828174     -4.631237      3.800357
  Mo     -4.019876     -3.889961      3.970943
  N      -2.857314     -4.932186      5.168586
  C      -2.201049     -6.154354      4.683404
  C      -3.133316     -6.860536      3.718634
  H      -1.952528     -6.823484      5.517926
  H      -1.241805     -5.907177      4.199143
  H      -3.983836     -7.277330      4.274165
  H      -2.628500     -7.681079      3.181018
  H      -7.035212     -6.022339      2.750178
  H      -6.039271     -6.726961      4.029137
  H      -5.153281     -5.630700      1.307545
  H      -4.966878     -7.307463      1.892014
  H      -2.060243     -3.795722      0.628992
  H      -3.790049     -4.144715      0.458444
  H      -1.675471     -5.539574      2.168723
  H      -2.692073     -6.288230      0.906337
  C      -3.236682     -1.380159      0.585260
  C      -2.959755     -1.795484      2.029867
  C      -1.526591     -1.413026      2.501391
  C      -0.432320     -2.310362      1.995121
  C      -0.085277     -3.455655      2.725123
  C       0.866343     -4.356146      2.253773
  C       1.522225     -4.135225      1.035216
  C       2.585560     -5.095975      0.544675
  C       3.904111     -4.908020      1.268216
  C       4.853049     -3.988340      0.803809
  C       6.047621     -3.784045      1.497391
  C       6.312131     -4.499296      2.668173
  C       5.377581     -5.426497      3.135315
  C       4.185598     -5.628510      2.436944
  C       1.198389     -2.977247      0.315785
  C       0.237373     -2.078674      0.785980
  C      -7.847698     -4.846901      5.257339
  C      -7.055275     -3.963147      4.294708
  C      -7.911404     -3.455586      3.108074
  C      -9.047316     -2.580100      3.569829
  C     -10.364255     -3.059141      3.611437
  C     -11.401915     -2.266233      4.097544
  C     -11.157956     -0.966361      4.561883
  C     -12.282386     -0.128218      5.132082
  C     -12.802038     -0.685360      6.441679
  C     -14.055703     -1.303965      6.516203
  C     -14.516563     -1.845636      7.719542
  C     -13.726147     -1.774180      8.867580
  C     -12.473042     -1.156768      8.804899
  C     -12.016212     -0.619621      7.601554
  C      -9.844657     -0.482900      4.510872
  C      -8.805763     -1.276247      4.021260
  C      -3.252516     -5.699761      7.499864
  C      -2.658629     -4.608423      6.604333
  C      -1.206106     -4.199837      6.969262
  C      -0.098662     -5.213355      6.815643
  C       0.016346     -6.335079      7.654157
  C       1.053650     -7.251915      7.489129
  C       2.015410     -7.085989      6.481310
  C       3.157934     -8.065776      6.327866
  C       4.206230     -7.909073      7.411589
  C       4.430596     -8.922279      8.350661
  C       5.392744     -8.768228      9.352958
  C       6.144537     -7.594836      9.426748
  C       5.929082     -6.576853      8.492553
  C       4.966702     -6.733454      7.495481
  C       1.917876     -5.955557      5.663619
  C       0.885273     -5.033192      5.836034
  H      -4.250552     -1.670628      0.276045
  H      -2.518096     -1.806776     -0.126993
  H      -3.163012     -0.286314      0.514725
  H      -3.648812     -1.229262      2.669218
  H      -1.347691     -0.370521      2.196374
  H      -1.530865     -1.438437      3.602014
  H      -0.588709     -3.644891      3.675356
  H       1.116722     -5.235458      2.852576
  H       2.729884     -4.951189     -0.535927
  H       2.241073     -6.130915      0.694441
  H       4.652311     -3.422256     -0.109026
  H       6.776169     -3.063353      1.121783
  H       7.246449     -4.341606      3.209102
  H       5.581496     -6.001985      4.040900
  H       3.464123     -6.365933      2.797567
  H       1.708083     -2.773795     -0.628914
  H       0.012243     -1.180338      0.206250
  H      -7.206165     -5.203547      6.075619
  H      -8.671320     -4.264904      5.691152
  H      -8.289616     -5.717247      4.751298
  H      -6.718801     -3.076547      4.846232
  H      -7.245764     -2.897140      2.430962
  H      -8.316083     -4.311230      2.545223
  H     -10.577144     -4.071007      3.257651
  H     -12.418305     -2.665758      4.126972
  H     -11.922910      0.901266      5.281899
  H     -13.111407     -0.079406      4.409445
  H     -14.680777     -1.357914      5.621470
  H     -15.498035     -2.321659      7.759245
  H     -14.085340     -2.193186      9.808921
  H     -11.851467     -1.090987      9.699931
  H     -11.033841     -0.142522      7.557783
  H      -9.635443      0.532502      4.855878
  H      -7.789694     -0.873157      3.987526
  H      -4.318671     -5.833428      7.268198
  H      -2.751975     -6.670079      7.386420
  H      -3.161840     -5.403520      8.554254
  H      -3.251554     -3.701648      6.779028
  H      -0.958046     -3.313004      6.365548
  H      -1.249964     -3.861056      8.018008
  H      -0.701948     -6.486397      8.462008
  H       1.125710     -8.110235      8.161647
  H       3.627866     -7.915613      5.342771
  H       2.771054     -9.095956      6.346516
  H       3.851514     -9.847019      8.289905
  H       5.555964     -9.569651     10.075764
  H       6.897036     -7.472938     10.207445
  H       6.515759     -5.657656      8.541375
  H       4.799551     -5.931038      6.772354
  H       2.674646     -5.775394      4.897109
  H       0.848688     -4.149285      5.197092
  N      -4.306138     -2.423556      4.861710
  H      -4.483733     -1.564543      5.390364
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.300301772030
  N      -3.246155     -3.234408      2.290508
  C      -2.949819     -4.142550      1.175769
  C      -2.671837     -5.531511      1.708749
  N      -3.660519     -5.857811      2.762078
  C      -4.974041     -6.247965      2.199448
  C      -6.046543     -5.964114      3.231666
  N      -5.828288     -4.631484      3.801396
  Mo     -4.019969     -3.890188      3.971639
  N      -2.857205     -4.932356      5.169122
  C      -2.200969     -6.154522      4.683839
  C      -3.133406     -6.860795      3.719342
  H      -1.952102     -6.823546      5.518345
  H      -1.241868     -5.907287      4.199321
  H      -3.983861     -7.277440      4.275080
  H      -2.628741     -7.681418      3.181709
  H      -7.035478     -6.022931      2.751778
  H      -6.039005     -6.727206      4.030503
  H      -5.153799     -5.630935      1.308643
  H      -4.967357     -7.307772      1.892977
  H      -2.060726     -3.796200      0.629422
  H      -3.790579     -4.145011      0.459026
  H      -1.675830     -5.540146      2.168867
  H      -2.692953     -6.288671      0.906796
  C      -3.237031     -1.380644      0.585669
  C      -2.960095     -1.795860      2.030319
  C      -1.526962     -1.413187      2.501667
  C      -0.432679     -2.310433      1.995292
  C      -0.085629     -3.455741      2.725279
  C       0.866027     -4.356188      2.253959
  C       1.521959     -4.135200      1.035433
  C       2.585368     -5.095852      0.544913
  C       3.903871     -4.907671      1.268477
  C       4.852483     -3.987470      0.804414
  C       6.046939     -3.782951      1.498128
  C       6.311643     -4.498479      2.668704
  C       5.377428     -5.426188      3.135491
  C       4.185566     -5.628433      2.436978
  C       1.198125     -2.977220      0.316026
  C       0.237053     -2.078681      0.786205
  C      -7.848036     -4.846577      5.258152
  C      -7.055415     -3.963131      4.295395
  C      -7.911251     -3.455762      3.108486
  C      -9.047217     -2.580129      3.569812
  C     -10.364054     -3.059365      3.612237
  C     -11.401693     -2.266258      4.098066
  C     -11.157820     -0.965960      4.561265
  C     -12.282227     -0.127446      5.131054
  C     -12.802360     -0.684433      6.440508
  C     -14.054581     -1.306108      6.513922
  C     -14.515626     -1.847940      7.717112
  C     -13.726866     -1.773552      8.866107
  C     -12.475258     -1.153008      8.804549
  C     -12.018229     -0.615706      7.601348
  C      -9.844625     -0.482314      4.509432
  C      -8.805749     -1.275872      4.020122
  C      -3.251854     -5.699989      7.500465
  C      -2.658256     -4.608583      6.604823
  C      -1.205731     -4.199798      6.969528
  C      -0.098147     -5.213133      6.815675
  C       0.017089     -6.334922      7.654085
  C       1.054383     -7.251723      7.488782
  C       2.015941     -7.085674      6.480793
  C       3.158356     -8.065500      6.326886
  C       4.206834     -7.909438      7.410546
  C       4.432240     -8.923825      8.348099
  C       5.394604     -8.770525      9.350305
  C       6.145570     -7.596693      9.425527
  C       5.929073     -6.577533      8.492863
  C       4.966484     -6.733389      7.495872
  C       1.918271     -5.955109      5.663298
  C       0.885663     -5.032794      5.835976
  H      -4.250779     -1.671383      0.276325
  H      -2.518198     -1.806942     -0.126520
  H      -3.163729     -0.286766      0.515212
  H      -3.649242     -1.229606      2.669550
  H      -1.348342     -0.370672      2.196511
  H      -1.530990     -1.438468      3.602293
  H      -0.589095     -3.644970      3.675494
  H       1.116480     -5.235485      2.852756
  H       2.729662     -4.951090     -0.535700
  H       2.241041     -6.130845      0.694665
  H       4.651570     -3.421161     -0.108240
  H       6.775249     -3.061884      1.122784
  H       7.245867     -4.340599      3.209740
  H       5.581477     -6.001863      4.040927
  H       3.464364     -6.366275      2.797291
  H       1.707851     -2.773712     -0.628644
  H       0.011928     -1.180342      0.206476
  H      -7.206727     -5.202736      6.076817
  H      -8.671897     -4.264509      5.691413
  H      -8.289632     -5.717240      4.752381
  H      -6.718862     -3.076471      4.846793
  H      -7.245419     -2.897472      2.431436
  H      -8.315800     -4.311505      2.545687
  H     -10.576862     -4.071549      3.259321
  H     -12.417983     -2.665983      4.128153
  H     -11.922478      0.901918      5.280945
  H     -13.110999     -0.078463      4.408135
  H     -14.678389     -1.362306      5.618443
  H     -15.495969     -2.326353      7.755966
  H     -14.086238     -2.192657      9.807332
  H     -11.855062     -1.084873      9.700358
  H     -11.037051     -0.136074      7.558408
  H      -9.635491      0.533400      4.853561
  H      -7.789768     -0.872612      3.985768
  H      -4.317900     -5.834177      7.268596
  H      -2.750916     -6.670140      7.387385
  H      -3.161513     -5.403421      8.554791
  H      -3.251301     -3.701912      6.779635
  H      -0.957912     -3.312858      6.365869
  H      -1.249469     -3.861130      8.018321
  H      -0.700975     -6.486272      8.462128
  H       1.126576     -8.110094      8.161217
  H       3.628150     -7.915053      5.341764
  H       2.771384     -9.095649      6.345229
  H       3.853802     -9.848893      8.286215
  H       5.558614     -9.572853     10.071923
  H       6.898225     -7.475349     10.206157
  H       6.515100     -5.657982      8.542825
  H       4.798477     -5.930070      6.773951
  H       2.674964     -5.774802      4.896747
  H       0.849002     -4.148821      5.197133
  N      -4.305954     -2.423693      4.862393
  H      -4.483148     -1.564562      5.390978
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.300303683030
  N      -3.246217     -3.234495      2.293181
  C      -2.951183     -4.142882      1.178349
  C      -2.673276     -5.531889      1.711368
  N      -3.660917     -5.857478      2.765904
  C      -4.975043     -6.247673      2.204654
  C      -6.046475     -5.963588      3.237880
  N      -5.827950     -4.630492      3.806489
  Mo     -4.019490     -3.889196      3.975032
  N      -2.855905     -4.931037      5.172003
  C      -2.199863     -6.153278      4.686536
  C      -3.133092     -6.860016      3.723236
  H      -1.949860     -6.821846      5.521078
  H      -1.241296     -5.905931      4.200998
  H      -3.983200     -7.276094      4.279927
  H      -2.628999     -7.681039      3.185681
  H      -7.035969     -6.023201      2.759290
  H      -6.037624     -6.726144      4.037224
  H      -5.155498     -5.630540      1.314047
  H      -4.968838     -7.307501      1.898222
  H      -2.062267     -3.797008      0.631371
  H      -3.792334     -4.145131      0.462085
  H      -1.676709     -5.540981      2.170245
  H      -2.695977     -6.289194      0.909604
  C      -3.237869     -1.381219      0.587595
  C      -2.960280     -1.796062      2.032285
  C      -1.526806     -1.413214      2.502385
  C      -0.433111     -2.310950      1.995606
  C      -0.086097     -3.456177      2.725793
  C       0.865071     -4.357032      2.254365
  C       1.520532     -4.136626      1.035456
  C       2.583571     -5.097640      0.544928
  C       3.902015     -4.909568      1.268622
  C       4.849717     -3.987561      0.806242
  C       6.043887     -3.783049      1.500428
  C       6.309138     -4.500290      2.669854
  C       5.375839     -5.429724      3.134975
  C       4.184289     -5.632031      2.435917
  C       1.196723     -2.978811      0.315821
  C       0.236158     -2.079772      0.786193
  C      -7.848784     -4.842987      5.261991
  C      -7.055022     -3.960836      4.298992
  C      -7.909341     -3.453792      3.110892
  C      -9.046215     -2.578473      3.570476
  C     -10.362458     -3.059101      3.614779
  C     -11.400718     -2.266035      4.099354
  C     -11.158103     -0.964342      4.559297
  C     -12.283203     -0.125246      5.127272
  C     -12.805971     -0.682997      6.435269
  C     -14.051029     -1.319742      6.502232
  C     -14.513363     -1.863713      7.703924
  C     -13.733190     -1.776325      8.857895
  C     -12.489034     -1.140434      8.802847
  C     -12.030644     -0.601010      7.601092
  C      -9.845478     -0.479357      4.505646
  C      -8.805980     -1.272895      4.017616
  C      -3.248673     -5.698521      7.503663
  C      -2.656001     -4.607030      6.607477
  C      -1.203328     -4.197930      6.971129
  C      -0.095638     -5.211007      6.816544
  C       0.020394     -6.332814      7.654875
  C       1.057309     -7.249825      7.488425
  C       2.017729     -7.084018      6.479284
  C       3.159177     -8.064578      6.323432
  C       4.209022     -7.911117      7.406195
  C       4.440396     -8.930718      8.336628
  C       5.404490     -8.780329      9.337610
  C       6.151196     -7.604162      9.418742
  C       5.928699     -6.579794      8.493240
  C       4.964411     -6.732770      7.497439
  C       1.919573     -5.953236      5.662170
  C       0.887341     -5.030691      5.836044
  H      -4.251419     -1.672701      0.278326
  H      -2.518659     -1.806711     -0.124692
  H      -3.165636     -0.287246      0.517318
  H      -3.649192     -1.229441      2.671438
  H      -1.348466     -0.370924      2.196287
  H      -1.529753     -1.437608      3.603031
  H      -0.589279     -3.644942      3.676245
  H       1.115693     -5.236184      2.853323
  H       2.727752     -4.953060     -0.535735
  H       2.239047     -6.132564      0.694690
  H       4.648289     -3.419842     -0.105416
  H       6.771567     -3.060673      1.126388
  H       7.243147     -4.342389      3.211267
  H       5.580221     -6.006576      4.039588
  H       3.463754     -6.371209      2.794825
  H       1.705969     -2.775764     -0.629203
  H       0.011177     -1.181519      0.206276
  H      -7.208427     -5.197721      6.082016
  H      -8.673278     -4.260401      5.693326
  H      -8.289532     -5.714571      4.757074
  H      -6.718120     -3.074019      4.849963
  H      -7.242605     -2.895189      2.435002
  H      -8.312579     -4.309650      2.547319
  H     -10.574284     -4.072362      3.264383
  H     -12.416474     -2.666976      4.130942
  H     -11.922876      0.903639      5.278548
  H     -13.110472     -0.075384      4.402667
  H     -14.668343     -1.385891      5.602935
  H     -15.488091     -2.353832      7.737806
  H     -14.093690     -2.196992      9.797984
  H     -11.875919     -1.061799      9.702657
  H     -11.055390     -0.109010      7.563167
  H      -9.637288      0.537340      4.847413
  H      -7.790469     -0.868569      3.981870
  H      -4.314376     -5.834417      7.271191
  H      -2.746449     -6.668163      7.391967
  H      -3.159452     -5.400645      8.557721
  H      -3.249268     -3.700591      6.782732
  H      -0.956145     -3.310938      6.367277
  H      -1.246352     -3.859302      8.019975
  H      -0.696698     -6.483923      8.463827
  H       1.130090     -8.108136      8.160868
  H       3.628104     -7.913624      5.337946
  H       2.771330     -9.094419      6.340995
  H       3.865210     -9.857488      8.270114
  H       5.573113     -9.586662     10.053675
  H       6.905134     -7.484951     10.198466
  H       6.511316     -5.658340      8.547929
  H       4.791605     -5.925447      6.781161
  H       2.675513     -5.772937      4.894874
  H       0.850474     -4.146562      5.197417
  N      -4.304169     -2.422150      4.865306
  H      -4.479488     -1.562320      5.393354
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.300304174662
  N      -3.246376     -3.234431      2.293649
  C      -2.951591     -4.142959      1.178876
  C      -2.673608     -5.531930      1.711965
  N      -3.660892     -5.857264      2.766894
  C      -4.975208     -6.247504      2.206149
  C      -6.046269     -5.963409      3.239746
  N      -5.827632     -4.630223      3.808087
  Mo     -4.019202     -3.888763      3.975851
  N      -2.855196     -4.930398      5.172612
  C      -2.199307     -6.152737      4.687182
  C      -3.132816     -6.859601      3.724257
  H      -1.949224     -6.821221      5.521762
  H      -1.240847     -5.905469      4.201411
  H      -3.982755     -7.275548      4.281296
  H      -2.628876     -7.680776      3.186781
  H      -7.035923     -6.023162      2.761505
  H      -6.037082     -6.725844      4.039197
  H      -5.156007     -5.630299      1.315657
  H      -4.969102     -7.307320      1.899664
  H      -2.062824     -3.797134      0.631622
  H      -3.792920     -4.145271      0.462817
  H      -1.676839     -5.541133      2.170408
  H      -2.696827     -6.289276      0.910251
  C      -3.238688     -1.381447      0.587752
  C      -2.960567     -1.796040      2.032430
  C      -1.526934     -1.413021      2.501875
  C      -0.433487     -2.311183      1.995334
  C      -0.086367     -3.456053      2.725999
  C       0.864570     -4.357229      2.254734
  C       1.519621     -4.137578      1.035475
  C       2.582448     -5.098998      0.545251
  C       3.900705     -4.911066      1.269301
  C       4.848078     -3.988133      0.808098
  C       6.041966     -3.783776      1.502809
  C       6.307227     -4.502061      2.671597
  C       5.374257     -5.432395      3.135559
  C       4.182998     -5.634573      2.435945
  C       1.195697     -2.980120      0.315320
  C       0.235400     -2.080719      0.785569
  C      -7.848775     -4.842016      5.263181
  C      -7.054606     -3.960155      4.300262
  C      -7.908311     -3.452804      3.111833
  C      -9.045472     -2.577644      3.570971
  C     -10.361479     -3.058795      3.616360
  C     -11.399846     -2.265672      4.100622
  C     -11.157598     -0.963420      4.559165
  C     -12.282791     -0.123860      5.126532
  C     -12.806765     -0.682049      6.433808
  C     -14.047374     -1.327871      6.497267
  C     -14.510176     -1.873103      7.698172
  C     -13.735003     -1.777862      8.854923
  C     -12.495491     -1.132725      8.803423
  C     -12.036591     -0.592033      7.602398
  C      -9.845193     -0.477954      4.504511
  C      -8.805599     -1.271535      4.016764
  C      -3.247945     -5.698136      7.504217
  C      -2.655494     -4.606438      6.608117
  C      -1.202930     -4.197042      6.971909
  C      -0.095039     -5.209853      6.817043
  C       0.021329     -6.331845      7.655106
  C       1.058239     -7.248755      7.488144
  C       2.018386     -7.082682      6.478774
  C       3.159531     -8.063414      6.322176
  C       4.209888     -7.911185      7.404662
  C       4.445449     -8.934064      8.330422
  C       5.410403     -8.785139      9.330796
  C       6.153738     -7.607134      9.416030
  C       5.927009     -6.579449      8.495243
  C       4.961895     -6.730993      7.500014
  C       1.920041     -5.951622      5.662082
  C       0.887786     -5.029175      5.836468
  H      -4.252171     -1.673423      0.278729
  H      -2.519434     -1.806692     -0.124637
  H      -3.167022     -0.287444      0.517417
  H      -3.649284     -1.229355      2.671724
  H      -1.348450     -0.370992      2.194978
  H      -1.529610     -1.436628      3.602538
  H      -0.589240     -3.644327      3.676708
  H       1.115321     -5.236077      2.854075
  H       2.726756     -4.954728     -0.535436
  H       2.237577     -6.133774      0.695217
  H       4.646603     -3.419568     -0.103021
  H       6.769422     -3.060694      1.129702
  H       7.241030     -4.344295      3.213404
  H       5.578643     -6.009997      4.039693
  H       3.462667     -6.374429      2.793869
  H       1.704545     -2.777662     -0.630046
  H       0.010382     -1.182726      0.205261
  H      -7.208678     -5.196460      6.083536
  H      -8.673405     -4.259305      5.694075
  H      -8.289310     -5.713795      4.758426
  H      -6.717569     -3.073366      4.851208
  H      -7.241140     -2.893734      2.436760
  H      -8.310970     -4.308451      2.547526
  H     -10.573088     -4.072491      3.267095
  H     -12.415399     -2.667032      4.133021
  H     -11.921875      0.904665      5.278548
  H     -13.109412     -0.073297      4.401226
  H     -14.660966     -1.400020      5.595887
  H     -15.481417     -2.370268      7.729331
  H     -14.095917     -2.199461      9.794436
  H     -11.886477     -1.047699      9.705435
  H     -11.065022     -0.092582      7.567322
  H      -9.637204      0.539111      4.845306
  H      -7.790248     -0.866882      3.980175
  H      -4.313365     -5.835013      7.271022
  H      -2.744844     -6.667405      7.393371
  H      -3.159824     -5.399650      8.558200
  H      -3.249058     -3.700221      6.783493
  H      -0.955947     -3.309898      6.368200
  H      -1.246002     -3.858635      8.020827
  H      -0.695532     -6.483181      8.464211
  H       1.131316     -8.107157      8.160442
  H       3.628252     -7.912154      5.336614
  H       2.771351     -9.093140      6.339186
  H       3.872818     -9.862182      8.260710
  H       5.582310     -9.594016     10.043199
  H       6.908290     -7.488998     10.195321
  H       6.506895     -5.656476      8.553204
  H       4.785746     -5.921081      6.787499
  H       2.675704     -5.771014      4.894588
  H       0.850874     -4.144786      5.198204
  N      -4.303436     -2.421405      4.865808
  H      -4.477782     -1.561153      5.393490
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.300305779515
  N      -3.246369     -3.234096      2.293695
  C      -2.951605     -4.143088      1.179285
  C      -2.673457     -5.531829      1.712855
  N      -3.660536     -5.856717      2.768074
  C      -4.974994     -6.247090      2.207785
  C      -6.045828     -5.962680      3.241554
  N      -5.826989     -4.629393      3.809556
  Mo     -4.018594     -3.887750      3.976445
  N      -2.854244     -4.928962      5.173285
  C      -2.198597     -6.151580      4.688275
  C      -3.132324     -6.858686      3.725697
  H      -1.948805     -6.819889      5.523075
  H      -1.240112     -5.904646      4.202400
  H      -3.982109     -7.274499      4.283068
  H      -2.628456     -7.680091      3.188491
  H      -7.035540     -6.022371      2.763414
  H      -6.036669     -6.724932      4.041171
  H      -5.156108     -5.630087      1.317215
  H      -4.968940     -7.306968      1.901518
  H      -2.063071     -3.797336      0.631627
  H      -3.793141     -4.145792      0.463459
  H      -1.676573     -5.540905      2.171055
  H      -2.696914     -6.289412      0.911367
  C      -3.239584     -1.381833      0.587079
  C      -2.960633     -1.795840      2.031768
  C      -1.526725     -1.412666      2.500331
  C      -0.433596     -2.311511      1.994312
  C      -0.086202     -3.455728      2.725828
  C       0.864494     -4.357346      2.254896
  C       1.518912     -4.138894      1.035100
  C       2.581506     -5.100910      0.545461
  C       3.899384     -4.913540      1.270320
  C       4.846666     -3.989716      0.810737
  C       6.040150     -3.785858      1.506274
  C       6.305073     -4.505495      2.674306
  C       5.372180     -5.436691      3.136696
  C       4.181334     -5.638403      2.436216
  C       1.194670     -2.982096      0.314013
  C       0.234685     -2.082211      0.783963
  C      -7.848433     -4.840645      5.264241
  C      -7.053786     -3.958946      4.301594
  C      -7.906829     -3.450950      3.112914
  C      -9.044454     -2.576264      3.571756
  C     -10.360170     -3.058149      3.617751
  C     -11.398879     -2.265311      4.101750
  C     -11.157294     -0.962663      4.559493
  C     -12.282749     -0.122904      5.126340
  C     -12.807958     -0.681796      6.432749
  C     -14.043066     -1.338562      6.492177
  C     -14.506262     -1.885344      7.692179
  C     -13.737082     -1.780676      8.852151
  C     -12.503299     -1.124407      8.804741
  C     -12.043960     -0.582138      7.604540
  C      -9.845163     -0.476514      4.504351
  C      -8.805242     -1.269775      4.016782
  C      -3.247542     -5.696515      7.504905
  C      -2.655059     -4.604810      6.608814
  C      -1.202619     -4.195239      6.972936
  C      -0.094680     -5.207946      6.817797
  C       0.021848     -6.330212      7.655485
  C       1.058617     -7.247146      7.487895
  C       2.018510     -7.080856      6.478293
  C       3.159170     -8.061942      6.320910
  C       4.210223     -7.911168      7.402973
  C       4.451907     -8.938460      8.322225
  C       5.418141     -8.791321      9.321633
  C       6.156574     -7.610669      9.412459
  C       5.923638     -6.578500      8.498246
  C       4.957293     -6.728297      7.503943
  C       1.920110     -5.949455      5.662093
  C       0.887971     -5.026976      5.837109
  H      -4.253122     -1.674296      0.278678
  H      -2.520585     -1.807261     -0.125462
  H      -3.168305     -0.287844      0.516276
  H      -3.648938     -1.228963      2.671317
  H      -1.347855     -0.371043      2.192297
  H      -1.529206     -1.435155      3.601016
  H      -0.588581     -3.643228      3.676949
  H       1.115464     -5.235672      2.854906
  H       2.726364     -4.956894     -0.535182
  H       2.235933     -6.135442      0.695502
  H       4.645431     -3.420047     -0.099746
  H       6.767554     -3.062066      1.134443
  H       7.238573     -4.348137      3.216752
  H       5.576314     -6.015274      4.040258
  H       3.460983     -6.378865      2.792858
  H       1.702945     -2.780581     -0.631863
  H       0.009474     -1.184703      0.202981
  H      -7.208478     -5.195429      6.084565
  H      -8.672847     -4.257712      5.695230
  H      -8.289246     -5.712208      4.759362
  H      -6.716622     -3.072273      4.852655
  H      -7.239182     -2.891025      2.439021
  H      -8.308710     -4.306207      2.547469
  H     -10.571375     -4.072167      3.269179
  H     -12.414182     -2.667239      4.134500
  H     -11.921303      0.905239      5.279344
  H     -13.108638     -0.071540      4.400241
  H     -14.652217     -1.417921      5.588394
  H     -15.473204     -2.391001      7.720191
  H     -14.098358     -2.203427      9.791009
  H     -11.899166     -1.031692      9.709274
  H     -11.076941     -0.073718      7.572822
  H      -9.637567      0.540793      4.844663
  H      -7.790092     -0.864659      3.979702
  H      -4.312701     -5.834166      7.270973
  H      -2.743687     -6.665490      7.394995
  H      -3.160536     -5.397379      8.558801
  H      -3.248836     -3.698708      6.784060
  H      -0.955664     -3.308003      6.369354
  H      -1.245809     -3.857025      8.021908
  H      -0.694884     -6.481813      8.464656
  H       1.131900     -8.105736      8.159933
  H       3.627667     -7.910497      5.335234
  H       2.770483     -9.091491      6.337336
  H       3.882999     -9.868528      8.248151
  H       5.594854     -9.603628     10.028939
  H       6.912046     -7.493865     10.191059
  H       6.499538     -5.653326      8.560674
  H       4.776244     -5.914859      6.796715
  H       2.675423     -5.768617      4.894307
  H       0.851051     -4.142252      5.199310
  N      -4.302392     -2.419853      4.865640
  H      -4.475609     -1.558949      5.392635
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.300306395444
  N      -3.246373     -3.234072      2.292947
  C      -2.951295     -4.143572      1.179012
  C      -2.672969     -5.532015      1.713206
  N      -3.660161     -5.856552      2.768395
  C      -4.974595     -6.247058      2.208182
  C      -6.045526     -5.962246      3.241770
  N      -5.826535     -4.628936      3.809621
  Mo     -4.018187     -3.887170      3.976107
  N      -2.853797     -4.927991      5.173282
  C      -2.198358     -6.150939      4.688867
  C      -3.132074     -6.858223      3.726361
  H      -1.949128     -6.819084      5.523956
  H      -1.239693     -5.904452      4.203143
  H      -3.981852     -7.273956      4.283803
  H      -2.628153     -7.679806      3.189462
  H      -7.035132     -6.021684      2.763363
  H      -6.036793     -6.724388      4.041490
  H      -5.155752     -5.630399      1.317384
  H      -4.968503     -7.307035      1.902265
  H      -2.062911     -3.797842      0.631111
  H      -3.792902     -4.146793      0.463256
  H      -1.676143     -5.540773      2.171553
  H      -2.696171     -6.289900      0.911991
  C      -3.240238     -1.382600      0.585562
  C      -2.960756     -1.795923      2.030325
  C      -1.526740     -1.412483      2.498401
  C      -0.433646     -2.311728      1.993023
  C      -0.085933     -3.455295      2.725360
  C       0.864808     -4.357133      2.254903
  C       1.518862     -4.139601      1.034764
  C       2.581475     -5.101958      0.545781
  C       3.898896     -4.915083      1.271577
  C       4.846366     -3.990846      0.813221
  C       6.039437     -3.787418      1.509583
  C       6.303756     -4.507884      2.677235
  C       5.370664     -5.439480      3.138430
  C       4.180236     -5.640781      2.437110
  C       1.194256     -2.983448      0.312793
  C       0.234274     -2.083334      0.782277
  C      -7.847995     -4.840276      5.264278
  C      -7.053184     -3.958442      4.301909
  C      -7.905998     -3.449810      3.113291
  C      -9.043802     -2.575450      3.572273
  C     -10.359362     -3.057751      3.618632
  C     -11.398231     -2.265166      4.102712
  C     -11.156970     -0.962396      4.560270
  C     -12.282445     -0.122542      5.127099
  C     -12.808159     -0.681777      6.433106
  C     -14.040038     -1.344824      6.490494
  C     -14.503295     -1.892340      7.690106
  C     -13.737458     -1.782121      8.851798
  C     -12.507031     -1.119478      8.806469
  C     -12.047612     -0.576436      7.606607
  C      -9.844986     -0.475874      4.504850
  C      -8.804927     -1.268845      4.017113
  C      -3.248106     -5.695069      7.504943
  C      -2.655294     -4.603540      6.608847
  C      -1.203002     -4.193856      6.973524
  C      -0.095006     -5.206480      6.818255
  C       0.021471     -6.329057      7.655528
  C       1.058184     -7.245973      7.487551
  C       2.018120     -7.079334      6.478035
  C       3.158550     -8.060561      6.320277
  C       4.209955     -7.910727      7.402166
  C       4.456695     -8.941538      8.316099
  C       5.423798     -8.795689      9.314861
  C       6.157998     -7.612788      9.410405
  C       5.919924     -6.577030      8.501574
  C       4.952751     -6.725569      7.507889
  C       1.919817     -5.947581      5.662316
  C       0.887699     -5.025138      5.837689
  H      -4.253853     -1.675382      0.277697
  H      -2.521512     -1.808468     -0.126996
  H      -3.169054     -0.288656      0.514112
  H      -3.648818     -1.228897      2.669996
  H      -1.347632     -0.371155      2.189518
  H      -1.529283     -1.434127      3.599102
  H      -0.588001     -3.642178      3.676766
  H       1.115996     -5.234954      2.855554
  H       2.727097     -4.957995     -0.534762
  H       2.235347     -6.136329      0.695681
  H       4.645597     -3.420506     -0.096946
  H       6.766982     -3.063272      1.138715
  H       7.236934     -4.350870      3.220331
  H       5.574362     -6.018673      4.041701
  H       3.459687     -6.381509      2.792805
  H       1.702233     -2.782660     -0.633398
  H       0.008773     -1.186313      0.200656
  H      -7.207884     -5.195939      6.084105
  H      -8.671886     -4.257166      5.696016
  H      -8.289516     -5.711271      4.759042
  H      -6.715949     -3.071928      4.853179
  H      -7.238135     -2.889268      2.440130
  H      -8.307536     -4.304717      2.547081
  H     -10.570401     -4.071872      3.270255
  H     -12.413395     -2.667414      4.135614
  H     -11.920573      0.905341      5.280659
  H     -13.108018     -0.070573      4.400675
  H     -14.646723     -1.428425      5.585435
  H     -15.467720     -2.402860      7.716515
  H     -14.098815     -2.205416      9.790380
  H     -11.905596     -1.022224      9.712323
  H     -11.083261     -0.062872      7.576654
  H      -9.637561      0.541493      4.845087
  H      -7.789889     -0.863476      3.979723
  H      -4.313129     -5.832935      7.270521
  H      -2.743979     -6.663964      7.395643
  H      -3.161772     -5.395570      8.558794
  H      -3.249176     -3.697431      6.783698
  H      -0.955953     -3.306503      6.370155
  H      -1.246485     -3.855857      8.022546
  H      -0.695351     -6.481000      8.464552
  H       1.131480     -8.104841      8.159235
  H       3.627017     -7.908949      5.334580
  H       2.769623     -9.090029      6.336230
  H       3.891025     -9.873279      8.238337
  H       5.604468     -9.610738     10.018003
  H       6.914086     -7.496959     10.188553
  H       6.492387     -5.649988      8.567766
  H       4.767623     -5.909289      6.805024
  H       2.675041     -5.766479      4.894506
  H       0.850790     -4.140105      5.200318
  N      -4.301840     -2.418789      4.864554
  H      -4.474403     -1.557362      5.390906
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.300307301140
  N      -3.246284     -3.234393      2.291503
  C      -2.950628     -4.144947      1.178547
  C      -2.672047     -5.532770      1.714117
  N      -3.659579     -5.856565      2.769178
  C      -4.973914     -6.247356      2.208977
  C      -6.045169     -5.961570      3.242007
  N      -5.825905     -4.628138      3.809429
  Mo     -4.017583     -3.886283      3.975385
  N      -2.853354     -4.926318      5.173439
  C      -2.198236     -6.149916      4.690290
  C      -3.131840     -6.857637      3.727931
  H      -1.949924     -6.817591      5.526014
  H      -1.239220     -5.904295      4.204846
  H      -3.981719     -7.273097      4.285426
  H      -2.627822     -7.679595      3.191681
  H      -7.034530     -6.020585      2.763005
  H      -6.037348     -6.723400      4.042028
  H      -5.154921     -5.631551      1.317563
  H      -4.967785     -7.307593      1.903968
  H      -2.062407     -3.799411      0.630282
  H      -3.792258     -4.149165      0.462802
  H      -1.675414     -5.540814      2.172923
  H      -2.694580     -6.291373      0.913556
  C      -3.240927     -1.384544      0.582469
  C      -2.960864     -1.796461      2.027481
  C      -1.526777     -1.412477      2.494974
  C      -0.433564     -2.312120      1.990569
  C      -0.085281     -3.454686      2.724161
  C       0.865753     -4.356678      2.254549
  C       1.519428     -4.140343      1.034007
  C       2.582298     -5.102974      0.546071
  C       3.898874     -4.916942      1.273591
  C       4.846837     -3.992261      0.817143
  C       6.039174     -3.789517      1.514948
  C       6.302266     -4.511095      2.682187
  C       5.368664     -5.443112      3.141519
  C       4.178985     -5.643759      2.438730
  C       1.194168     -2.985204      0.310695
  C       0.233947     -2.084933      0.779343
  C      -7.847297     -4.839629      5.264230
  C      -7.052332     -3.957607      4.302181
  C      -7.904996     -3.448190      3.113739
  C      -9.043024     -2.574309      3.573024
  C     -10.358412     -3.057117      3.619445
  C     -11.397567     -2.265010      4.103708
  C     -11.156768     -0.962251      4.561525
  C     -12.282310     -0.122469      5.128489
  C     -12.808542     -0.682209      6.434004
  C     -14.036916     -1.351968      6.489230
  C     -14.500230     -1.900268      7.688427
  C     -13.738008     -1.784133      8.851937
  C     -12.511202     -1.114708      8.808817
  C     -12.051713     -0.570824      7.609318
  C      -9.844949     -0.475270      4.506139
  C      -8.804632     -1.267712      4.018103
  C      -3.249183     -5.691763      7.505456
  C      -2.655709     -4.600943      6.608930
  C      -1.203550     -4.191228      6.974207
  C      -0.095600     -5.203865      6.818761
  C       0.020642     -6.326903      7.655432
  C       1.057151     -7.243942      7.486889
  C       2.017156     -7.076914      6.477485
  C       3.157166     -8.058438      6.319175
  C       4.209067     -7.910165      7.400858
  C       4.463949     -8.946662      8.306063
  C       5.432383     -8.802965      9.303858
  C       6.159714     -7.616502      9.407223
  C       5.913362     -6.574964      8.507228
  C       4.944912     -6.721391      7.514479
  C       1.919114     -5.944663      5.662425
  C       0.887156     -5.022135      5.838312
  H      -4.254689     -1.677677      0.275399
  H      -2.522629     -1.811404     -0.129937
  H      -3.169621     -0.290707      0.509714
  H      -3.648678     -1.229058      2.667077
  H      -1.347544     -0.371508      2.184960
  H      -1.529446     -1.432987      3.595695
  H      -0.587021     -3.640717      3.675909
  H       1.117335     -5.233711      2.856172
  H       2.729403     -4.958752     -0.534230
  H       2.235416     -6.137195      0.695328
  H       4.647018     -3.421019     -0.092671
  H       6.767086     -3.064982      1.145561
  H       7.234855     -4.354612      3.226440
  H       5.571455     -6.023116      4.044478
  H       3.458003     -6.384760      2.792985
  H       1.701876     -2.785377     -0.635847
  H       0.007904     -1.188677      0.196753
  H      -7.206789     -5.197070      6.082981
  H      -8.670040     -4.256077      5.697540
  H      -8.290403     -5.709465      4.758381
  H      -6.714956     -3.071327      4.853735
  H      -7.236955     -2.886930      2.441357
  H      -8.306190     -4.302699      2.546695
  H     -10.569184     -4.071242      3.270913
  H     -12.412562     -2.667679      4.136458
  H     -11.919984      0.905112      5.282833
  H     -13.107522     -0.069687      4.401700
  H     -14.640916     -1.440094      5.582803
  H     -15.461937     -2.415972      7.713136
  H     -14.099462     -2.208009      9.790221
  H     -11.912658     -1.012619      9.716052
  H     -11.090246     -0.051778      7.581247
  H      -9.637805      0.542067      4.846636
  H      -7.789735     -0.861993      3.980642
  H      -4.314163     -5.829455      7.270740
  H      -2.745192     -6.660820      7.396975
  H      -3.163235     -5.391673      8.559171
  H      -3.249533     -3.694615      6.782840
  H      -0.956325     -3.303789      6.371043
  H      -1.247344     -3.853429      8.023271
  H      -0.696328     -6.479241      8.464249
  H       1.130312     -8.103270      8.158002
  H       3.625622     -7.906534      5.333468
  H       2.767860     -9.087777      6.334346
  H       3.903567     -9.881064      8.222173
  H       5.619389     -9.622432     10.000179
  H       6.916746     -7.502314     10.184699
  H       6.480266     -5.644978      8.579663
  H       4.753162     -5.900537      6.818781
  H       2.674274     -5.763330      4.894605
  H       0.850271     -4.136703      5.201490
  N      -4.301051     -2.416989      4.862376
  H      -4.472803     -1.554679      5.387548
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.300308941100
  N      -3.246208     -3.235796      2.288731
  C      -2.949579     -4.148564      1.177803
  C      -2.670594     -5.535103      1.716312
  N      -3.658749     -5.857223      2.771253
  C      -4.972912     -6.248645      2.211165
  C      -6.044771     -5.960706      3.243042
  N      -5.824948     -4.626903      3.809296
  Mo     -4.016618     -3.884973      3.974100
  N      -2.852782     -4.923312      5.174061
  C      -2.198279     -6.148264      4.693552
  C      -3.131710     -6.857002      3.731705
  H      -1.951475     -6.814772      5.530633
  H      -1.238630     -5.904382      4.208516
  H      -3.981866     -7.271664      4.289381
  H      -2.627622     -7.679830      3.196832
  H      -7.033682     -6.019087      2.762971
  H      -6.038651     -6.721729      4.043840
  H      -5.153500     -5.634714      1.318384
  H      -4.966811     -7.309470      1.908217
  H      -2.061551     -3.803641      0.628861
  H      -3.791165     -4.154724      0.461995
  H      -1.674329     -5.541689      2.175990
  H      -2.691881     -6.295315      0.917229
  C      -3.242088     -1.389462      0.576047
  C      -2.961321     -1.798295      2.021728
  C      -1.527302     -1.412942      2.488327
  C      -0.433584     -2.312902      1.985600
  C      -0.084133     -3.453679      2.721389
  C       0.867755     -4.355649      2.253425
  C       1.520999     -4.141099      1.032346
  C       2.584709     -5.103791      0.546317
  C       3.899521     -4.919155      1.277344
  C       4.848350     -3.993461      0.824730
  C       6.039105     -3.791817      1.525530
  C       6.299733     -4.515473      2.692041
  C       5.365242     -5.448460      3.147606
  C       4.177184     -5.648069      2.441761
  C       1.194413     -2.987800      0.306699
  C       0.233396     -2.087554      0.773713
  C      -7.846081     -4.838277      5.264639
  C      -7.050961     -3.956181      4.302802
  C      -7.903588     -3.445870      3.114665
  C      -9.041894     -2.572611      3.574384
  C     -10.357107     -3.055980      3.620450
  C     -11.396703     -2.264574      4.104941
  C     -11.156520     -0.961976      4.563514
  C     -12.282157     -0.122324      5.130680
  C     -12.809270     -0.682868      6.435399
  C     -14.032961     -1.361459      6.487600
  C     -14.496517     -1.910816      7.686175
  C     -13.739287     -1.786938      8.852168
  C     -12.517304     -1.108614      8.812128
  C     -12.057563     -0.563589      7.613187
  C      -9.844859     -0.474489      4.508587
  C      -8.804140     -1.266164      4.020187
  C      -3.250937     -5.684621      7.507167
  C      -2.656221     -4.595636      6.609221
  C      -1.204160     -4.185919      6.975053
  C      -0.096347     -5.198642      6.819287
  C       0.019486     -6.322419      7.655006
  C       1.055518     -7.239808      7.485439
  C       2.015527     -7.072273      6.476094
  C       3.154684     -8.054406      6.316670
  C       4.207348     -7.909535      7.398198
  C       4.478065     -8.957163      8.285795
  C       5.448879     -8.817976      9.281936
  C       6.162653     -7.624833      9.401374
  C       5.900204     -6.572006      8.519211
  C       4.929473     -6.714001      7.528053
  C       1.917964     -5.939198      5.662112
  C       0.886391     -5.016411      5.838911
  H      -4.256062     -1.683238      0.270263
  H      -2.524383     -1.818292     -0.135787
  H      -3.170494     -0.295841      0.500603
  H      -3.648986     -1.230040      2.660722
  H      -1.348335     -0.372480      2.176455
  H      -1.530147     -1.431572      3.589080
  H      -0.585473     -3.638343      3.673618
  H       1.120198     -5.231238      2.856765
  H       2.734792     -4.958658     -0.533443
  H       2.236766     -6.137922      0.693845
  H       4.650422     -3.420540     -0.084445
  H       6.767676     -3.066438      1.159102
  H       7.231047     -4.359815      3.238704
  H       5.566183     -6.029971      4.050017
  H       3.455490     -6.389775      2.793091
  H       1.701859     -2.789435     -0.640294
  H       0.006251     -1.192684      0.189424
  H      -7.204743     -5.198969      6.081325
  H      -8.666503     -4.253680      5.700912
  H      -8.292404     -5.705964      4.757924
  H      -6.713226     -3.070207      4.854619
  H      -7.235417     -2.883834      2.443069
  H      -8.304433     -4.299980      2.546783
  H     -10.567513     -4.069994      3.271366
  H     -12.411496     -2.667778      4.137117
  H     -11.919124      0.904779      5.286345
  H     -13.106772     -0.068169      4.403296
  H     -14.633211     -1.455507      5.579277
  H     -15.454600     -2.433329      7.708513
  H     -14.101026     -2.211590      9.789994
  H     -11.922737     -1.000211      9.721243
  H     -11.099949     -0.037342      7.587700
  H      -9.638114      0.542714      4.849729
  H      -7.789407     -0.860005      3.982990
  H      -4.316014     -5.821600      7.272465
  H      -2.747759     -6.654272      7.400215
  H      -3.164969     -5.383203      8.560501
  H      -3.249729     -3.688712      6.781087
  H      -0.956727     -3.298443      6.372037
  H      -1.248228     -3.848267      8.024142
  H      -0.697620     -6.475268      8.463608
  H       1.128395     -8.099907      8.155598
  H       3.623260     -7.901660      5.331055
  H       2.764645     -9.083499      6.330006
  H       3.928158     -9.896562      8.189305
  H       5.648166     -9.646079      9.964501
  H       6.921357     -7.514083     10.177720
  H       6.456167     -5.636517      8.604478
  H       4.724761     -5.884249      6.846803
  H       2.673028     -5.757636      4.894256
  H       0.849523     -4.130388      5.202900
  N      -4.299623     -2.413792      4.858132
  H      -4.469983     -1.549760      5.380924
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.300306626282
  N      -3.246066     -3.242473      2.277393
  C      -2.946019     -4.164300      1.174767
  C      -2.665693     -5.545594      1.725343
  N      -3.656018     -5.860487      2.780270
  C      -4.969657     -6.254622      2.221093
  C      -6.043604     -5.957801      3.248511
  N      -5.821562     -4.622189      3.809300
  Mo     -4.013154     -3.879942      3.968871
  N      -2.850781     -4.911061      5.176664
  C      -2.198661     -6.141459      4.706979
  C      -3.131609     -6.854700      3.747824
  H      -1.957175     -6.802740      5.549677
  H      -1.236700     -5.904465      4.223224
  H      -3.982916     -7.265616      4.306562
  H      -2.627499     -7.681310      3.218740
  H      -7.030915     -6.014325      2.764711
  H      -6.043658     -6.715130      4.052826
  H      -5.148596     -5.648430      1.322742
  H      -4.963881     -7.317865      1.926763
  H      -2.058509     -3.822312      0.623196
  H      -3.787285     -4.178059      0.458612
  H      -1.670735     -5.546433      2.188095
  H      -2.682614     -6.312505      0.932533
  C      -3.246226     -1.410808      0.549466
  C      -2.963376     -1.806820      1.998060
  C      -1.529878     -1.415711      2.461336
  C      -0.433938     -2.316435      1.964938
  C      -0.079903     -3.450268      2.709163
  C       0.875733     -4.351746      2.247895
  C       1.527778     -4.143714      1.025026
  C       2.595359     -5.106005      0.546581
  C       3.902540     -4.926909      1.292427
  C       4.854427     -3.996160      0.856718
  C       6.038147     -3.798859      1.570459
  C       6.288588     -4.531704      2.733458
  C       5.351007     -5.469557      3.172394
  C       4.170123     -5.665100      2.453362
  C       1.195957     -2.997607      0.290411
  C       0.231365     -2.097832      0.750854
  C      -7.841224     -4.831977      5.267534
  C      -7.045922     -3.950356      4.305426
  C      -7.899038     -3.437922      3.118432
  C      -9.038190     -2.566645      3.579634
  C     -10.352944     -3.051577      3.623918
  C     -11.393978     -2.262516      4.109281
  C     -11.155680     -0.960719      4.570998
  C     -12.281545     -0.121511      5.139071
  C     -12.811954     -0.685387      6.440689
  C     -14.019070     -1.393995      6.482271
  C     -14.483602     -1.947460      7.678431
  C     -13.744166     -1.797777      8.852866
  C     -12.539251     -1.089218      8.823627
  C     -12.078504     -0.539811      7.626888
  C      -9.844417     -0.471802      4.518083
  C      -8.802388     -1.260935      4.028458
  C      -3.256710     -5.654335      7.514711
  C      -2.657410     -4.573340      6.610109
  C      -1.205459     -4.163627      6.976877
  C      -0.098292     -5.176799      6.820022
  C       0.016012     -6.303106      7.652468
  C       1.050094     -7.221982      7.479198
  C       2.009942     -7.052998      6.469823
  C       3.145615     -8.037602      6.306038
  C       4.200447     -7.907758      7.387878
  C       4.536697     -8.996984      8.199664
  C       5.516607     -8.876288      9.189358
  C       6.173512     -7.659835      9.378709
  C       5.844428     -6.564934      8.573385
  C       4.864982     -6.688722      7.588402
  C       1.914203     -5.917052      5.659607
  C       0.884216     -4.993097      5.839713
  H      -4.260874     -1.707086      0.248295
  H      -2.530374     -1.847342     -0.159576
  H      -3.173576     -0.318106      0.463249
  H      -3.650947     -1.234830      2.633779
  H      -1.352614     -0.377072      2.142465
  H      -1.533213     -1.427194      3.562174
  H      -0.580047     -3.629754      3.663001
  H       1.131705     -5.221616      2.857914
  H       2.757790     -4.956390     -0.530762
  H       2.243679     -6.140072      0.686028
  H       4.664261     -3.415794     -0.049423
  H       6.769072     -3.069407      1.217064
  H       7.214230     -4.379252      3.290495
  H       5.544232     -6.057755      4.072191
  H       3.445963     -6.410465      2.791715
  H       1.702722     -2.804594     -0.658072
  H      -0.000015     -1.208342      0.160037
  H      -7.196622     -5.204209      6.076473
  H      -8.652668     -4.243138      5.714696
  H      -8.299850     -5.691913      4.758557
  H      -6.706564     -3.065158      4.857456
  H      -7.230878     -2.873822      2.448575
  H      -8.298956     -4.291197      2.548662
  H     -10.562198     -4.065040      3.272489
  H     -12.408146     -2.667387      4.139133
  H     -11.915884      0.903753      5.299906
  H     -13.103974     -0.062048      4.409577
  H     -14.605914     -1.507757      5.567453
  H     -15.428862     -2.493096      7.692471
  H     -14.107045     -2.225461      9.788881
  H     -11.958891     -0.959802      9.739157
  H     -11.134553      0.010903      7.610315
  H      -9.638924      0.544783      4.861844
  H      -7.788142     -0.853443      3.992680
  H      -4.322359     -5.788344      7.280830
  H      -2.757300     -6.626627      7.414076
  H      -3.169726     -5.347022      8.566256
  H      -3.249446     -3.663901      6.773634
  H      -0.957491     -3.276345      6.373815
  H      -1.249940     -3.825941      8.025905
  H      -0.701373     -6.457447      8.460511
  H       1.121873     -8.084731      8.146084
  H       3.615493     -7.880531      5.321334
  H       2.752564     -9.065668      6.310614
  H       4.030729     -9.953733      8.048480
  H       5.766656     -9.736669      9.812753
  H       6.938530     -7.563223     10.150746
  H       6.354523     -5.610270      8.714519
  H       4.606429     -5.826085      6.969318
  H       2.668961     -5.734936      4.891571
  H       0.847511     -4.105060      5.206449
  N      -4.293962     -2.401062      4.840776
  H      -4.458782     -1.530121      5.353779
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.300314295803
  N      -3.245936     -3.237391      2.283617
  C      -2.947939     -4.152830      1.175223
  C      -2.668607     -5.537784      1.717433
  N      -3.657741     -5.857924      2.772015
  C      -4.971554     -6.250150      2.211751
  C      -6.044369     -5.959526      3.241935
  N      -5.823976     -4.625236      3.806718
  Mo     -4.015631     -3.883320      3.970570
  N      -2.852655     -4.919598      5.173180
  C      -2.198803     -6.146230      4.696095
  C      -3.131783     -6.856162      3.734651
  H      -1.953956     -6.811229      5.534935
  H      -1.238230     -5.904507      4.211845
  H      -3.982500     -7.269765      4.292272
  H      -2.627524     -7.680046      3.201541
  H      -7.032658     -6.017240      2.760425
  H      -6.040427     -6.719505      4.043742
  H      -5.151304     -5.638643      1.317152
  H      -4.965478     -7.311742      1.911509
  H      -2.059902     -3.808761      0.625766
  H      -3.789212     -4.161275      0.459048
  H      -1.672927     -5.542503      2.178452
  H      -2.688101     -6.300021      0.920218
  C      -3.242043     -1.395137      0.566663
  C      -2.961434     -1.800410      2.013303
  C      -1.527783     -1.413543      2.479733
  C      -0.433174     -2.313598      1.979116
  C      -0.082705     -3.452536      2.717268
  C       0.870400     -4.354338      2.251439
  C       1.523844     -4.141402      1.030174
  C       2.588644     -5.103996      0.546277
  C       3.901004     -4.921921      1.282289
  C       4.851764     -3.995597      0.834997
  C       6.040304     -3.796188      1.540169
  C       6.296758     -4.522695      2.705841
  C       5.360337     -5.456309      3.156137
  C       4.174540     -5.653743      2.445860
  C       1.196162     -2.989941      0.302109
  C       0.233902     -2.089914      0.766969
  C      -7.843538     -4.837107      5.264275
  C      -7.049520     -3.954763      4.301740
  C      -7.903490     -3.444430      3.114542
  C      -9.041801     -2.571891      3.575570
  C     -10.356491     -3.056504      3.624100
  C     -11.396098     -2.265883      4.109859
  C     -11.156448     -0.962782      4.567286
  C     -12.281787     -0.123382      5.135480
  C     -12.809371     -0.684712      6.439597
  C     -14.032655     -1.364125      6.490949
  C     -14.496655     -1.913864      7.689162
  C     -13.740293     -1.789576      8.855683
  C     -12.518735     -1.110464      8.816524
  C     -12.058574     -0.564989      7.617921
  C      -9.845334     -0.474094      4.509936
  C      -8.804615     -1.264975      4.020250
  C      -3.253888     -5.675270      7.507726
  C      -2.657419     -4.588808      6.607875
  C      -1.205513     -4.179073      6.974446
  C      -0.097805     -5.191924      6.818979
  C       0.017269     -6.316210      7.654096
  C       1.052850     -7.234034      7.484163
  C       2.013242     -7.066304      6.475191
  C       3.151570     -8.049053      6.315375
  C       4.204803     -7.907719      7.397006
  C       4.495960     -8.968571      8.262136
  C       5.469433     -8.834438      9.256373
  C       6.165352     -7.633037      9.396560
  C       5.882135     -6.566826      8.537184
  C       4.908805     -6.703844      7.547863
  C       1.916489     -5.932627      5.661918
  C       0.885247     -5.009504      5.838956
  H      -4.256173     -1.689312      0.261765
  H      -2.524704     -1.826353     -0.144107
  H      -3.169752     -0.301788      0.488176
  H      -3.649377     -1.231085      2.651049
  H      -1.349208     -0.373491      2.166260
  H      -1.531279     -1.430441      3.580511
  H      -0.584102     -3.635871      3.669723
  H       1.123551     -5.228408      2.856648
  H       2.742865     -4.956858     -0.532625
  H       2.239242     -6.138123      0.690501
  H       4.657043     -3.420419     -0.073453
  H       6.770374     -3.070249      1.177853
  H       7.226283     -4.368719      3.256005
  H       5.558092     -6.039936      4.057898
  H       3.451344     -6.395955      2.793035
  H       1.703896     -2.792911     -0.645013
  H       0.005796     -1.196458      0.180891
  H      -7.200225     -5.201654      6.077704
  H      -8.660719     -4.251388      5.705085
  H      -8.294224     -5.702239      4.757031
  H      -6.711425     -3.068780      4.853305
  H      -7.236129     -2.881864      2.442599
  H      -8.304434     -4.298593      2.546815
  H     -10.566539     -4.070901      3.275903
  H     -12.410401     -2.670160      4.143843
  H     -11.917969      0.903257      5.292397
  H     -13.106192     -0.067542      4.407955
  H     -14.632226     -1.458420      5.582203
  H     -15.454430     -2.436971      7.710824
  H     -14.102425     -2.214521      9.793227
  H     -11.924772     -1.001686      9.725989
  H     -11.101313     -0.038066      7.593191
  H      -9.639020      0.543480      4.850240
  H      -7.790345     -0.857841      3.981145
  H      -4.319224     -5.810868      7.273375
  H      -2.752313     -6.645945      7.402420
  H      -3.167316     -5.372325      8.560571
  H      -3.250478     -3.681062      6.776895
  H      -0.957703     -3.291720      6.371410
  H      -1.250103     -3.841274      8.023459
  H      -0.700238     -6.469286      8.462296
  H       1.125121     -8.094741      8.153609
  H       3.620629     -7.895732      5.329965
  H       2.760841     -9.077927      6.326851
  H       3.959792     -9.914111      8.149531
  H       5.684476     -9.672782      9.921439
  H       6.925897     -7.526122     10.171645
  H       6.423691     -5.624563      8.639020
  H       4.687287     -5.863590      6.885047
  H       2.671832     -5.751082      4.894326
  H       0.848585     -4.123133      5.203402
  N      -4.298387     -2.409954      4.851097
  H      -4.467702     -1.544019      5.371075
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.300626798730
  N      -3.236693     -3.252122      2.295163
  C      -2.933170     -4.172344      1.192413
  C      -2.653286     -5.553899      1.742833
  N      -3.644195     -5.869952      2.796926
  C      -4.955508     -6.267494      2.234721
  C      -6.031941     -5.974844      3.260265
  N      -5.816146     -4.637429      3.819367
  Mo     -4.010211     -3.889687      3.983493
  N      -2.848405     -4.917371      5.194416
  C      -2.189975     -6.144951      4.725712
  C      -3.118992     -6.862117      3.766148
  H      -1.944933     -6.804599      5.568780
  H      -1.228602     -5.903761      4.242807
  H      -3.970785     -7.272980      4.324175
  H      -2.613011     -7.688834      3.239091
  H      -7.018573     -6.037469      2.775989
  H      -6.028532     -6.731176      4.065572
  H      -5.133007     -5.659454      1.337306
  H      -4.946861     -7.330114      1.938122
  H      -2.043581     -3.829797      0.644383
  H      -3.771352     -4.186193      0.472784
  H      -1.658783     -5.554196      2.206332
  H      -2.668839     -6.321008      0.950197
  C      -3.256946     -1.421765      0.565119
  C      -2.967543     -1.814178      2.013631
  C      -1.536727     -1.408830      2.472146
  C      -0.431007     -2.281208      1.947290
  C      -0.061899     -3.431994      2.657766
  C       0.896842     -4.313110      2.164835
  C       1.541456     -4.063861      0.945613
  C       2.612212     -5.003602      0.430820
  C       3.905821     -4.876697      1.210292
  C       4.849939     -3.895988      0.880165
  C       6.017321     -3.748000      1.631798
  C       6.258860     -4.581214      2.727160
  C       5.329248     -5.569268      3.059910
  C       4.164581     -5.714590      2.303571
  C       1.201336     -2.896207      0.249878
  C       0.229079     -2.019963      0.739006
  C      -7.832367     -4.848723      5.282014
  C      -7.044269     -3.969292      4.311848
  C      -7.902256     -3.470973      3.122781
  C      -9.040440     -2.595709      3.579140
  C     -10.355374     -3.079246      3.630121
  C     -11.394879     -2.284583      4.109480
  C     -11.155498     -0.976911      4.553851
  C     -12.281941     -0.132427      5.111914
  C     -12.809675     -0.679994      6.421974
  C     -14.042625     -1.340627      6.484182
  C     -14.508900     -1.874462      7.688780
  C     -13.745297     -1.752372      8.850751
  C     -12.514029     -1.091626      8.800732
  C     -12.051378     -0.562659      7.595830
  C      -9.844408     -0.488658      4.492111
  C      -8.803128     -1.284970      4.012517
  C      -3.258212     -5.657205      7.531556
  C      -2.655880     -4.577536      6.627516
  C      -1.203622     -4.170097      6.994978
  C      -0.098608     -5.187609      6.851487
  C       0.011619     -6.304154      7.697618
  C       1.036195     -7.234580      7.529331
  C       1.994731     -7.083195      6.515990
  C       3.121448     -8.079208      6.356945
  C       4.190571     -7.931599      7.422151
  C       4.478770     -8.980132      8.303205
  C       5.465469     -8.840214      9.283505
  C       6.178367     -7.645561      9.393014
  C       5.898472     -6.591865      8.517336
  C       4.911331     -6.734273      7.542558
  C       1.906713     -5.953794      5.695809
  C       0.882615     -5.021649      5.866821
  H      -4.268876     -1.728315      0.265207
  H      -2.536937     -1.849371     -0.145096
  H      -3.196596     -0.328192      0.479412
  H      -3.659953     -1.248046      2.649336
  H      -1.380929     -0.361415      2.171243
  H      -1.527996     -1.440138      3.572589
  H      -0.552825     -3.640641      3.610480
  H       1.162635     -5.198491      2.747795
  H       2.794546     -4.791817     -0.632869
  H       2.253509     -6.042096      0.502560
  H       4.667323     -3.238749      0.026477
  H       6.743996     -2.980672      1.359074
  H       7.172484     -4.467854      3.312671
  H       5.515859     -6.235434      3.905095
  H       3.449173     -6.501571      2.555054
  H       1.702517     -2.670654     -0.694396
  H      -0.014702     -1.117483      0.173390
  H      -7.186267     -5.204275      6.097213
  H      -8.651780     -4.263695      5.719661
  H      -8.279676     -5.719643      4.781732
  H      -6.707617     -3.078906      4.857135
  H      -7.237695     -2.913607      2.443735
  H      -8.302871     -4.330847      2.563456
  H     -10.565201     -4.096483      3.290133
  H     -12.409255     -2.688424      4.146820
  H     -11.919812      0.896515      5.257608
  H     -13.106218     -0.085570      4.383651
  H     -14.648179     -1.431883      5.579079
  H     -15.474514     -2.382533      7.719082
  H     -14.109405     -2.164488      9.793249
  H     -11.914393     -0.984889      9.706727
  H     -11.086673     -0.049938      7.562178
  H      -9.638736      0.532690      4.821365
  H      -7.789155     -0.877543      3.969124
  H      -4.322358     -5.793907      7.292378
  H      -2.756952     -6.629147      7.436704
  H      -3.177049     -5.346435      8.582574
  H      -3.247840     -3.667620      6.788450
  H      -0.950809     -3.287735      6.386683
  H      -1.250365     -3.825094      8.041596
  H      -0.703042     -6.443150      8.510833
  H       1.103269     -8.090110      8.205926
  H       3.578330     -7.946886      5.362747
  H       2.721181     -9.103906      6.390955
  H       3.926894     -9.919388      8.216783
  H       5.677194     -9.668639      9.961949
  H       6.949656     -7.534289     10.156788
  H       6.453108     -5.654952      8.595413
  H       4.691917     -5.903483      6.867171
  H       2.658440     -5.787864      4.921193
  H       0.849730     -4.142419      5.221153
  N      -4.298211     -2.412247      4.855620
  H      -4.471363     -1.544035      5.370440
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.301278219183
  N      -3.236021     -3.261879      2.305503
  C      -2.924162     -4.184294      1.207294
  C      -2.648322     -5.564017      1.763448
  N      -3.641909     -5.876411      2.815708
  C      -4.949756     -6.279384      2.249665
  C      -6.031251     -5.987363      3.269474
  N      -5.821715     -4.647454      3.824806
  Mo     -4.019334     -3.891794      3.992015
  N      -2.857601     -4.911235      5.209398
  C      -2.191276     -6.137112      4.746788
  C      -3.116423     -6.862710      3.790318
  H      -1.943055     -6.791566      5.593114
  H      -1.230184     -5.893927      4.264473
  H      -3.968553     -7.271152      4.349657
  H      -2.609131     -7.692103      3.268734
  H      -7.015331     -6.055228      2.780723
  H      -6.029017     -6.741268      4.077161
  H      -5.123702     -5.672530      1.350729
  H      -4.937850     -7.342213      1.953786
  H      -2.029804     -3.843887      0.665418
  H      -3.755651     -4.199869      0.480099
  H      -1.655709     -5.562371      2.230858
  H      -2.659193     -6.334887      0.974364
  C      -3.227990     -1.441820      0.564005
  C      -2.965779     -1.824881      2.020248
  C      -1.545009     -1.417187      2.505194
  C      -0.426013     -2.279879      1.991827
  C      -0.083496     -3.449500      2.685612
  C       0.878576     -4.328531      2.196258
  C       1.563166     -4.052297      1.005193
  C       2.641344     -4.988300      0.499567
  C       3.863162     -4.981695      1.396196
  C       4.827183     -3.970714      1.292171
  C       5.919523     -3.935104      2.161085
  C       6.064074     -4.911933      3.149766
  C       5.113851     -5.929928      3.257586
  C       4.024675     -5.962568      2.384366
  C       1.259784     -2.859939      0.334918
  C       0.274153     -1.991761      0.812772
  C      -7.833198     -4.861720      5.294087
  C      -7.053640     -3.983906      4.315456
  C      -7.916822     -3.499064      3.125204
  C      -9.054956     -2.621272      3.577116
  C     -10.370122     -3.103509      3.631399
  C     -11.409327     -2.303934      4.103209
  C     -11.170394     -0.990372      4.530161
  C     -12.298672     -0.139615      5.074429
  C     -12.827404     -0.669894      6.391445
  C     -14.070235     -1.310326      6.465280
  C     -14.540193     -1.823632      7.677480
  C     -13.770656     -1.700189      8.835302
  C     -12.529522     -1.058970      8.773640
  C     -12.062832     -0.551513      7.561249
  C      -9.859420     -0.502548      4.462393
  C      -8.817398     -1.305842      3.996211
  C      -3.239583     -5.652037      7.548338
  C      -2.661435     -4.562831      6.640122
  C      -1.212524     -4.131140      6.992034
  C      -0.088096     -5.121980      6.818920
  C       0.063530     -6.246162      7.648260
  C       1.089891     -7.164835      7.431843
  C       2.016233     -6.986544      6.392964
  C       3.144645     -7.970021      6.179398
  C       4.260532     -7.815165      7.194734
  C       4.590127     -8.859792      8.065938
  C       5.617280     -8.713098      9.002732
  C       6.330509     -7.515892      9.077009
  C       6.009795     -6.466389      8.210460
  C       4.981578     -6.615097      7.280081
  C       1.893880     -5.843463      5.596405
  C       0.862280     -4.928488      5.809628
  H      -4.233376     -1.751633      0.246101
  H      -2.492892     -1.870926     -0.129607
  H      -3.168405     -0.348524      0.473492
  H      -3.671279     -1.256567      2.639248
  H      -1.390915     -0.365778      2.217444
  H      -1.553113     -1.458168      3.605363
  H      -0.597790     -3.673476      3.622494
  H       1.119504     -5.231858      2.762254
  H       2.921359     -4.694825     -0.522769
  H       2.243558     -6.013802      0.450217
  H       4.720874     -3.202964      0.521821
  H       6.666163     -3.145409      2.060795
  H       6.920011     -4.886272      3.825823
  H       5.225314     -6.706130      4.017886
  H       3.296949     -6.774980      2.455139
  H       1.793379     -2.613176     -0.586045
  H       0.050313     -1.076214      0.259986
  H      -7.183246     -5.206159      6.111001
  H      -8.656066     -4.279039      5.728516
  H      -8.275216     -5.739760      4.801596
  H      -6.718268     -3.089140      4.854258
  H      -7.255898     -2.946477      2.438672
  H      -8.315923     -4.365024      2.574190
  H     -10.579630     -4.124274      3.301882
  H     -12.423761     -2.707224      4.145302
  H     -11.939032      0.892165      5.205993
  H     -13.122401     -0.104326      4.344969
  H     -14.681092     -1.400423      5.563587
  H     -15.513976     -2.315222      7.717127
  H     -14.137954     -2.095597      9.783708
  H     -11.925408     -0.951509      9.676605
  H     -11.090702     -0.053656      7.517875
  H      -9.654686      0.523638      4.776920
  H      -7.803951     -0.897839      3.946627
  H      -4.301315     -5.811580      7.312455
  H      -2.718794     -6.614050      7.456791
  H      -3.162128     -5.335546      8.598002
  H      -3.268327     -3.663193      6.802921
  H      -0.986430     -3.237089      6.390310
  H      -1.250728     -3.799142      8.043289
  H      -0.623373     -6.404391      8.481594
  H       1.187015     -8.029065      8.093603
  H       3.553099     -7.832107      5.164970
  H       2.756804     -8.998734      6.230774
  H       4.034282     -9.799076      8.010548
  H       5.859974     -9.538079      9.675003
  H       7.134014     -7.399549      9.806023
  H       6.564134     -5.527437      8.261505
  H       4.729804     -5.787336      6.612229
  H       2.615666     -5.661733      4.796846
  H       0.797731     -4.042258      5.175724
  N      -4.313901     -2.411417      4.857236
  H      -4.491853     -1.541658      5.367643
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.301739528582
  N      -3.231096     -3.294774      2.274641
  C      -2.920267     -4.240217      1.195886
  C      -2.640270     -5.607362      1.780485
  N      -3.629951     -5.897117      2.843158
  C      -4.938840     -6.313072      2.289054
  C      -6.017137     -6.003513      3.306788
  N      -5.808952     -4.652189      3.834077
  Mo     -4.008079     -3.887809      3.977394
  N      -2.841449     -4.878618      5.213401
  C      -2.176633     -6.115374      4.777426
  C      -3.102832     -6.861646      3.838316
  H      -1.927853     -6.750967      5.637741
  H      -1.215537     -5.884114      4.289529
  H      -3.954412     -7.256454      4.408240
  H      -2.597426     -7.703355      3.334994
  H      -7.002950     -6.084122      2.823442
  H      -6.009626     -6.740985      4.129502
  H      -5.116472     -5.723075      1.379597
  H      -4.926296     -7.381148      2.012746
  H      -2.028741     -3.909193      0.643428
  H      -3.753937     -4.273585      0.471790
  H      -1.644902     -5.595826      2.242216
  H      -2.654417     -6.395131      1.008394
  C      -3.259413     -1.529654      0.479436
  C      -2.987735     -1.861458      1.946424
  C      -1.575776     -1.406031      2.412921
  C      -0.435215     -2.250514      1.917065
  C      -0.043975     -3.380741      2.650079
  C       0.949503     -4.238229      2.186574
  C       1.612405     -3.981574      0.979215
  C       2.721825     -4.894492      0.500497
  C       3.923058     -4.856509      1.423756
  C       4.827096     -3.787119      1.380851
  C       5.900192     -3.724126      2.271492
  C       6.085666     -4.731629      3.221817
  C       5.195994     -5.806943      3.269045
  C       4.123968     -5.866122      2.375327
  C       1.255600     -2.830315      0.265483
  C       0.243645     -1.980751      0.721691
  C      -7.804269     -4.849168      5.326628
  C      -7.040419     -3.985858      4.323259
  C      -7.918905     -3.530265      3.133058
  C      -9.058171     -2.651618      3.580352
  C     -10.369423     -3.141251      3.657271
  C     -11.408921     -2.339690      4.124966
  C     -11.174220     -1.017062      4.525381
  C     -12.302973     -0.164539      5.065688
  C     -12.815334     -0.675329      6.396942
  C     -14.060167     -1.308284      6.496539
  C     -14.515710     -1.803099      7.721896
  C     -13.729495     -1.668304      8.867131
  C     -12.486063     -1.034508      8.779660
  C     -12.033824     -0.545556      7.554311
  C      -9.867222     -0.522193      4.435343
  C      -8.824859     -1.327239      3.972855
  C      -3.242376     -5.562785      7.566315
  C      -2.646203     -4.500950      6.637601
  C      -1.192809     -4.085677      6.988542
  C      -0.090246     -5.103451      6.836445
  C       0.025582     -6.221489      7.679263
  C       1.017591     -7.178446      7.469714
  C       1.942198     -7.047672      6.422411
  C       3.025685     -8.080211      6.209360
  C       4.174028     -7.941339      7.190386
  C       4.475163     -8.967039      8.093818
  C       5.531787     -8.835482      8.999502
  C       6.303607     -7.672809      9.009767
  C       6.011726     -6.642505      8.110659
  C       4.954066     -6.775717      7.211372
  C       1.860158     -5.908309      5.614695
  C       0.864903     -4.952701      5.824324
  H      -4.258513     -1.869689      0.173009
  H      -2.515979     -1.964407     -0.201648
  H      -3.222864     -0.438627      0.355108
  H      -3.703874     -1.287710      2.547969
  H      -1.452698     -0.359392      2.094156
  H      -1.576262     -1.414622      3.513979
  H      -0.538163     -3.585978      3.601691
  H       1.232157     -5.109351      2.782870
  H       3.016618     -4.596984     -0.516575
  H       2.347992     -5.928933      0.445255
  H       4.688724     -2.995335      0.640519
  H       6.600422     -2.888672      2.217997
  H       6.926719     -4.684196      3.915275
  H       5.341136     -6.605785      3.999043
  H       3.442846     -6.720910      2.400492
  H       1.772655     -2.598116     -0.668560
  H      -0.018695     -1.095255      0.137736
  H      -7.144867     -5.170306      6.145435
  H      -8.628815     -4.264380      5.755132
  H      -8.242348     -5.741409      4.856573
  H      -6.704982     -3.078774      4.840957
  H      -7.269138     -2.986446      2.429058
  H      -8.317566     -4.409140      2.602661
  H     -10.575377     -4.169368      3.349129
  H     -12.420153     -2.748608      4.185727
  H     -11.949839      0.872089      5.175276
  H     -13.134176     -0.148163      4.344112
  H     -14.683851     -1.407437      5.604651
  H     -15.491139     -2.289375      7.781564
  H     -14.085357     -2.049416      9.825689
  H     -11.868878     -0.918591      9.672676
  H     -11.059753     -0.053760      7.490543
  H      -9.666030      0.510737      4.729348
  H      -7.814599     -0.913881      3.905743
  H      -4.303377     -5.718514      7.324916
  H      -2.729439     -6.531312      7.503580
  H      -3.171347     -5.221258      8.608622
  H      -3.242121     -3.590417      6.778430
  H      -0.947323     -3.205825      6.373719
  H      -1.229907     -3.737300      8.034640
  H      -0.665487     -6.346970      8.514898
  H       1.085170     -8.039053      8.139813
  H       3.410845     -7.988002      5.181324
  H       2.599396     -9.090677      6.301680
  H       3.873174     -9.879081      8.088949
  H       5.751925     -9.645429      9.697316
  H       7.130467     -7.568554      9.714079
  H       6.611674     -5.730573      8.111792
  H       4.725991     -5.962880      6.517399
  H       2.583186     -5.763764      4.807994
  H       0.831702     -4.069196      5.184380
  N      -4.303272     -2.389368      4.810882
  H      -4.482041     -1.509174      5.302787
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.302160053372
  N      -3.225411     -3.250770      2.224516
  C      -2.910858     -4.196698      1.147910
  C      -2.626351     -5.561733      1.735595
  N      -3.614569     -5.851344      2.799543
  C      -4.924048     -6.268545      2.247740
  C      -5.999478     -5.963055      3.269597
  N      -5.792174     -4.612663      3.799453
  Mo     -3.993081     -3.841779      3.932210
  N      -2.818920     -4.827066      5.165155
  C      -2.158298     -6.067197      4.731791
  C      -3.087262     -6.814140      3.796215
  H      -1.909687     -6.700627      5.593439
  H      -1.197521     -5.839795      4.242078
  H      -3.938578     -7.205729      4.368853
  H      -2.584430     -7.658348      3.294567
  H      -6.986836     -6.044461      2.789412
  H      -5.988160     -6.702424      4.090600
  H      -5.105839     -5.677112      1.339898
  H      -4.910334     -7.336043      1.969315
  H      -2.019417     -3.863113      0.596469
  H      -3.743013     -4.233360      0.422231
  H      -1.630305     -5.547016      2.196659
  H      -2.639350     -6.351321      0.965483
  C      -3.241978     -1.478593      0.432769
  C      -2.971179     -1.818471      1.898204
  C      -1.552773     -1.385144      2.359594
  C      -0.429697     -2.248957      1.857351
  C      -0.052874     -3.385434      2.589310
  C       0.942701     -4.244434      2.134295
  C       1.611234     -3.992470      0.928436
  C       2.720374     -4.910296      0.456479
  C       3.878702     -4.948947      1.432495
  C       4.757179     -3.862439      1.539324
  C       5.794793     -3.872855      2.472452
  C       5.971001     -4.972921      3.316314
  C       5.108338     -6.065561      3.212990
  C       4.069067     -6.050264      2.278486
  C       1.254712     -2.847047      0.206055
  C       0.249310     -1.988412      0.660592
  C      -7.771302     -4.830225      5.309340
  C      -7.023121     -3.955855      4.304111
  C      -7.916867     -3.500183      3.125764
  C      -9.061578     -2.637926      3.590629
  C     -10.366711     -3.142747      3.673300
  C     -11.411158     -2.357191      4.156791
  C     -11.186778     -1.037595      4.572738
  C     -12.320290     -0.204114      5.132192
  C     -12.821380     -0.739339      6.458204
  C     -14.067544     -1.369689      6.557320
  C     -14.512650     -1.888171      7.776724
  C     -13.714216     -1.780503      8.916288
  C     -12.468931     -1.150202      8.829195
  C     -12.027482     -0.636909      7.609900
  C      -9.885418     -0.528503      4.480294
  C      -8.838935     -1.315984      3.997217
  C      -3.237017     -5.499233      7.520952
  C      -2.627719     -4.446239      6.590379
  C      -1.176473     -4.035126      6.956837
  C      -0.079310     -5.061841      6.827094
  C       0.013105     -6.174427      7.679553
  C       1.004345     -7.137736      7.497350
  C       1.945908     -7.023290      6.463645
  C       3.025171     -8.065223      6.278507
  C       4.176064     -7.906397      7.254019
  C       4.479607     -8.915863      8.174762
  C       5.540288     -8.769743      9.073338
  C       6.313153     -7.607768      9.060171
  C       6.017891     -6.592790      8.144960
  C       4.956863     -6.740814      7.251844
  C       1.885360     -5.890771      5.643855
  C       0.895188     -4.925170      5.831043
  H      -4.246279     -1.803825      0.127681
  H      -2.505982     -1.920419     -0.251661
  H      -3.191389     -0.387684      0.312299
  H      -3.678074     -1.236529      2.503047
  H      -1.415127     -0.339826      2.041789
  H      -1.548662     -1.395585      3.460702
  H      -0.552159     -3.587737      3.538636
  H       1.224753     -5.112264      2.735519
  H       3.068096     -4.569948     -0.530138
  H       2.326624     -5.931203      0.329720
  H       4.624626     -2.997664      0.884425
  H       6.473372     -3.020491      2.537792
  H       6.783807     -4.982273      4.044349
  H       5.248339     -6.934461      3.858441
  H       3.404415     -6.914095      2.190815
  H       1.776966     -2.618529     -0.725952
  H      -0.002905     -1.099607      0.077216
  H      -7.102338     -5.150277      6.120759
  H      -8.596734     -4.254183      5.747966
  H      -8.206427     -5.723460      4.838261
  H      -6.689421     -3.049215      4.823621
  H      -7.279563     -2.943898      2.420093
  H      -8.311609     -4.378556      2.591827
  H     -10.564078     -4.169438      3.355059
  H     -12.417593     -2.777306      4.220623
  H     -11.976564      0.834242      5.255224
  H     -13.155510     -0.184813      4.415337
  H     -14.699833     -1.449444      5.669603
  H     -15.488799     -2.373047      7.835989
  H     -14.061532     -2.180781      9.870152
  H     -11.841975     -1.056024      9.717928
  H     -11.051691     -0.148664      7.546021
  H      -9.692393      0.502137      4.787413
  H      -7.833303     -0.891710      3.928798
  H      -4.295278     -5.655071      7.268125
  H      -2.725140     -6.469089      7.473449
  H      -3.178065     -5.148735      8.561112
  H      -3.220653     -3.532541      6.722352
  H      -0.917515     -3.159233      6.342102
  H      -1.226897     -3.682135      8.000956
  H      -0.692751     -6.287415      8.504663
  H       1.054949     -7.992758      8.176031
  H       3.408912     -8.002672      5.248089
  H       2.594594     -9.070872      6.398676
  H       3.878560     -9.828423      8.186814
  H       5.763172     -9.567936      9.783675
  H       7.142908     -7.491847      9.759239
  H       6.617793     -5.680930      8.128480
  H       4.726410     -5.939672      6.545662
  H       2.626229     -5.756153      4.851459
  H       0.882399     -4.043865      5.187537
  N      -4.288518     -2.342444      4.764311
  H      -4.467005     -1.461424      5.254890
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.302718730279
  N      -3.225769     -3.251267      2.234030
  C      -2.911837     -4.192371      1.153599
  C      -2.637778     -5.562132      1.735422
  N      -3.630903     -5.850695      2.794728
  C      -4.941591     -6.257280      2.237419
  C      -6.017684     -5.952996      3.258983
  N      -5.804131     -4.607560      3.798753
  Mo     -4.001661     -3.845135      3.936848
  N      -2.832920     -4.840765      5.165796
  C      -2.179608     -6.083185      4.728697
  C      -3.112054     -6.820536      3.788932
  H      -1.936965     -6.721211      5.588599
  H      -1.216642     -5.859876      4.241635
  H      -3.966707     -7.208341      4.359140
  H      -2.614075     -7.666600      3.285582
  H      -7.004308     -6.025425      2.775800
  H      -6.013090     -6.698172      4.074771
  H      -5.119107     -5.658340      1.333570
  H      -4.932830     -7.322746      1.951150
  H      -2.015462     -3.860421      0.609248
  H      -3.740002     -4.219320      0.422905
  H      -1.643150     -5.556427      2.199771
  H      -2.653844     -6.347814      0.961424
  C      -3.213116     -1.459122      0.458280
  C      -2.953269     -1.819052      1.921242
  C      -1.531228     -1.410241      2.392735
  C      -0.415838     -2.284316      1.889533
  C      -0.042416     -3.421765      2.623105
  C       0.961466     -4.275443      2.176835
  C       1.636424     -4.022206      0.973893
  C       2.752625     -4.937043      0.509560
  C       3.865510     -5.042938      1.531656
  C       4.694596     -3.942925      1.792074
  C       5.693144     -4.015756      2.763443
  C       5.881449     -5.194217      3.491731
  C       5.070128     -6.299836      3.233723
  C       4.066809     -6.221334      2.262660
  C       1.275053     -2.883125      0.244860
  C       0.266472     -2.025314      0.694794
  C      -7.786439     -4.824833      5.304787
  C      -7.033220     -3.948084      4.305665
  C      -7.922577     -3.482058      3.128121
  C      -9.066537     -2.619294      3.594189
  C     -10.373390     -3.121034      3.668993
  C     -11.417937     -2.334388      4.150456
  C     -11.191245     -1.018135      4.575747
  C     -12.325599     -0.183720      5.131775
  C     -12.842900     -0.726180      6.448632
  C     -14.099931     -1.336726      6.532827
  C     -14.561014     -1.862453      7.743165
  C     -13.767576     -1.782439      8.888413
  C     -12.511177     -1.172548      8.816111
  C     -12.054074     -0.651487      7.605932
  C      -9.887564     -0.513289      4.494552
  C      -8.841649     -1.300637      4.009982
  C      -3.248429     -5.530957      7.517718
  C      -2.645332     -4.468099      6.594014
  C      -1.198625     -4.044507      6.965811
  C      -0.087983     -5.053702      6.814703
  C       0.031845     -6.172541      7.655345
  C       1.040526     -7.114508      7.456182
  C       1.967785     -6.975083      6.412927
  C       3.063221     -7.996236      6.207411
  C       4.240102     -7.802471      7.145098
  C       4.579647     -8.787982      8.079138
  C       5.663581     -8.611981      8.943833
  C       6.423762     -7.443145      8.883611
  C       6.092461     -6.451633      7.955161
  C       5.008714     -6.629629      7.095257
  C       1.877936     -5.837525      5.602395
  C       0.874125     -4.890822      5.810253
  H      -4.220237     -1.767241      0.144998
  H      -2.479916     -1.902125     -0.228167
  H      -3.148116     -0.367581      0.351269
  H      -3.654985     -1.233168      2.528549
  H      -1.377725     -0.364290      2.084108
  H      -1.532578     -1.429072      3.493692
  H      -0.546432     -3.625584      3.569627
  H       1.248328     -5.138358      2.782811
  H       3.148406     -4.555135     -0.443499
  H       2.352184     -5.944389      0.313011
  H       4.550244     -3.016704      1.230237
  H       6.330568     -3.149907      2.951534
  H       6.663568     -5.252850      4.250595
  H       5.222407     -7.227652      3.787543
  H       3.437271     -7.091817      2.059469
  H       1.802324     -2.653446     -0.684037
  H       0.018638     -1.135084      0.111765
  H      -7.120929     -5.148188      6.117769
  H      -8.613005     -4.249413      5.742073
  H      -8.220562     -5.715986      4.828882
  H      -6.697235     -3.045200      4.830218
  H      -7.281653     -2.922635      2.428191
  H      -8.318544     -4.355029      2.586446
  H     -10.572465     -4.145159      3.343700
  H     -12.426314     -2.751000      4.206304
  H     -11.978327      0.852229      5.265508
  H     -13.154008     -0.154905      4.407335
  H     -14.727733     -1.396095      5.640369
  H     -15.545093     -2.332354      7.790646
  H     -14.126872     -2.188920      9.835181
  H     -11.887852     -1.100315      9.709426
  H     -11.069518     -0.179831      7.553512
  H      -9.692533      0.514488      4.809844
  H      -7.834256     -0.879364      3.949299
  H      -4.303380     -5.697655      7.258030
  H      -2.725346     -6.494745      7.470793
  H      -3.200001     -5.182726      8.559244
  H      -3.245596     -3.559973      6.730682
  H      -0.952652     -3.155907      6.364337
  H      -1.252038     -3.707907      8.015195
  H      -0.662116     -6.304133      8.487671
  H       1.114203     -7.973827      8.127300
  H       3.413608     -7.938744      5.165096
  H       2.656993     -9.008442      6.353381
  H       3.990289     -9.706957      8.126727
  H       5.915019     -9.392361      9.664339
  H       7.271501     -7.303580      9.556294
  H       6.681950     -5.534356      7.901909
  H       4.751603     -5.846679      6.378271
  H       2.608945     -5.682120      4.804851
  H       0.839291     -4.003396      5.175767
  N      -4.291064     -2.348169      4.775604
  H      -4.466236     -1.468801      5.270329
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.303045957621
  N      -3.217793     -3.241834      2.215509
  C      -2.893599     -4.190774      1.144976
  C      -2.610251     -5.552706      1.740796
  N      -3.603779     -5.837448      2.801049
  C      -4.911374     -6.256416      2.245574
  C      -5.990827     -5.951400      3.263652
  N      -5.785967     -4.601246      3.794925
  Mo     -3.989125     -3.824195      3.924133
  N      -2.813779     -4.799995      5.162365
  C      -2.154768     -6.044344      4.740122
  C      -3.081848     -6.794994      3.805643
  H      -1.912155     -6.672018      5.607815
  H      -1.191203     -5.822118      4.253363
  H      -3.935553     -7.181293      4.378188
  H      -2.578981     -7.643753      3.311673
  H      -6.976286     -6.032709      2.779462
  H      -5.983489     -6.691084      4.084365
  H      -5.091935     -5.665460      1.337160
  H      -4.895463     -7.323887      1.967155
  H      -1.998750     -3.856740      0.599560
  H      -3.719791     -4.231203      0.412643
  H      -1.616229     -5.535405      2.206641
  H      -2.619644     -6.346276      0.974673
  C      -3.218691     -1.468742      0.420549
  C      -2.959584     -1.810318      1.888065
  C      -1.544444     -1.381498      2.363267
  C      -0.416389     -2.241873      1.865622
  C      -0.039288     -3.378760      2.597847
  C       0.972059     -4.224279      2.154617
  C       1.657289     -3.958184      0.960172
  C       2.779384     -4.866980      0.499154
  C       3.831593     -5.072545      1.568708
  C       4.608963     -3.992493      2.011973
  C       5.556923     -4.161784      3.020788
  C       5.746818     -5.418763      3.603632
  C       4.985853     -6.502671      3.164828
  C       4.031113     -6.327513      2.157760
  C       1.296838     -2.816142      0.235669
  C       0.275024     -1.970370      0.679063
  C      -7.758721     -4.823974      5.313276
  C      -7.017954     -3.948559      4.303652
  C      -7.917157     -3.497698      3.127630
  C      -9.065951     -2.641034      3.593444
  C     -10.368125     -3.153335      3.678640
  C     -11.416761     -2.372451      4.160626
  C     -11.199434     -1.050721      4.573767
  C     -12.337956     -0.221534      5.128865
  C     -12.844666     -0.756656      6.452781
  C     -14.101953     -1.364488      6.551151
  C     -14.554112     -1.881464      7.768644
  C     -13.751343     -1.795162      8.906922
  C     -12.494566     -1.187912      8.820436
  C     -12.046288     -0.675892      7.603147
  C      -9.900861     -0.534981      4.480766
  C      -8.850431     -1.317328      3.997890
  C      -3.238298     -5.461649      7.520432
  C      -2.628962     -4.411688      6.586121
  C      -1.180219     -3.993683      6.954766
  C      -0.078987     -5.014020      6.809810
  C       0.033803     -6.124001      7.662874
  C       1.029471     -7.080520      7.467342
  C       1.952799     -6.962524      6.418343
  C       3.035428     -7.998087      6.218269
  C       4.232033     -7.794096      7.128481
  C       4.589066     -8.769326      8.066919
  C       5.691808     -8.586492      8.906020
  C       6.453758     -7.420737      8.815678
  C       6.104860     -6.439357      7.882921
  C       5.002342     -6.624088      7.048643
  C       1.871237     -5.833163      5.595160
  C       0.877834     -4.874098      5.796632
  H      -4.221498     -1.791044      0.107363
  H      -2.478662     -1.910969     -0.259058
  H      -3.165203     -0.377720      0.302541
  H      -3.670603     -1.226432      2.486263
  H      -1.402411     -0.334042      2.054414
  H      -1.549405     -1.398918      3.464125
  H      -0.552369     -3.593030      3.537232
  H       1.258969     -5.089744      2.756745
  H       3.235682     -4.432460     -0.403400
  H       2.369936     -5.848339      0.210200
  H       4.462945     -3.006577      1.563712
  H       6.154425     -3.310417      3.351750
  H       6.489923     -5.553601      4.391404
  H       5.139387     -7.488720      3.606585
  H       3.438676     -7.180085      1.815571
  H       1.831151     -2.577603     -0.687019
  H       0.025418     -1.079067      0.098453
  H      -7.086275     -5.135814      6.125103
  H      -8.587629     -4.252084      5.750688
  H      -8.188173     -5.722034      4.846345
  H      -6.686464     -3.039269      4.819992
  H      -7.284549     -2.938011      2.420340
  H      -8.309119     -4.377442      2.593989
  H     -10.559941     -4.181733      3.362520
  H     -12.421118     -2.797444      4.225437
  H     -11.998702      0.818404      5.252185
  H     -13.170046     -0.205332      4.408212
  H     -14.737093     -1.428497      5.664207
  H     -15.538609     -2.349239      7.827209
  H     -14.103639     -2.194696      9.859268
  H     -11.863867     -1.110901      9.708172
  H     -11.061327     -0.206385      7.539685
  H      -9.713231      0.497052      4.786589
  H      -7.847183     -0.887603      3.928459
  H      -4.292526     -5.629497      7.258299
  H      -2.716836     -6.427069      7.488323
  H      -3.193748     -5.100111      8.557534
  H      -3.224938     -3.499022      6.711153
  H      -0.928072     -3.111440      6.346467
  H      -1.231549     -3.649163      8.001515
  H      -0.656736     -6.238279      8.500555
  H       1.097151     -7.933403      8.147255
  H       3.366221     -7.968591      5.168294
  H       2.623207     -9.002585      6.396617
  H       3.998127     -9.685764      8.138676
  H       5.956031     -9.358682      9.630795
  H       7.315995     -7.275525      9.468466
  H       6.695266     -5.524288      7.806045
  H       4.731968     -5.848845      6.328547
  H       2.597719     -5.697539      4.789885
  H       0.846426     -3.994973      5.150272
  N      -4.288595     -2.320954      4.748272
  H      -4.468852     -1.437483      5.233710
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.303113661019
  N      -3.219670     -3.241499      2.201250
  C      -2.890469     -4.193340      1.134071
  C      -2.595643     -5.550466      1.735661
  N      -3.588074     -5.837206      2.796792
  C      -4.894193     -6.263946      2.243770
  C      -5.976243     -5.959738      3.260250
  N      -5.775700     -4.608622      3.790646
  Mo     -3.982458     -3.822870      3.913690
  N      -2.801970     -4.788165      5.155075
  C      -2.140321     -6.033295      4.741180
  C      -3.062422     -6.789143      3.805175
  H      -1.903382     -6.656967      5.613824
  H      -1.174399     -5.811640      4.257912
  H      -3.914624     -7.179705      4.376754
  H      -2.553405     -7.636099      3.314137
  H      -6.960615     -6.042842      2.774104
  H      -5.969607     -6.698376      4.081758
  H      -5.078948     -5.678806      1.332734
  H      -4.872537     -7.332661      1.970547
  H      -2.001215     -3.854054      0.583521
  H      -3.719968     -4.244126      0.405985
  H      -1.602001     -5.524064      2.201011
  H      -2.600701     -6.347100      0.972380
  C      -3.251471     -1.481562      0.399662
  C      -2.978394     -1.809266      1.867483
  C      -1.568053     -1.351125      2.339090
  C      -0.420380     -2.187538      1.845770
  C      -0.005669     -3.303675      2.588258
  C       1.006040     -4.142028      2.131818
  C       1.665144     -3.878171      0.922159
  C       2.776266     -4.787705      0.439504
  C       3.817801     -5.073460      1.500022
  C       4.573613     -4.025419      2.048752
  C       5.539885     -4.276094      3.022173
  C       5.770212     -5.583747      3.463116
  C       5.021425     -6.632361      2.927765
  C       4.048684     -6.375851      1.956602
  C       1.280972     -2.744456      0.197173
  C       0.250621     -1.913568      0.647624
  C      -7.743282     -4.833380      5.317065
  C      -7.006789     -3.959077      4.303049
  C      -7.909951     -3.509597      3.128562
  C      -9.059715     -2.654702      3.595757
  C     -10.359303     -3.172467      3.690492
  C     -11.408624     -2.394957      4.176488
  C     -11.195654     -1.069484      4.580060
  C     -12.333235     -0.240456      5.137430
  C     -12.830634     -0.766196      6.468194
  C     -14.083472     -1.381180      6.578707
  C     -14.527298     -1.887287      7.803748
  C     -13.720574     -1.782715      8.937855
  C     -12.468473     -1.168008      8.839382
  C     -12.028328     -0.667201      7.614342
  C      -9.900674     -0.547486      4.474317
  C      -8.848718     -1.327833      3.991643
  C      -3.243503     -5.453047      7.506672
  C      -2.629869     -4.400788      6.578036
  C      -1.181930     -3.987670      6.953674
  C      -0.085203     -5.012859      6.807547
  C       0.016734     -6.125325      7.658482
  C       1.012462     -7.083092      7.470602
  C       1.956856     -6.955437      6.442543
  C       3.054015     -7.980065      6.268424
  C       4.217892     -7.776888      7.219987
  C       4.586334     -8.783753      8.120204
  C       5.660451     -8.604477      8.996497
  C       6.381661     -7.409780      8.983705
  C       6.019677     -6.396300      8.090944
  C       4.945816     -6.578026      7.219558
  C       1.884476     -5.824791      5.619404
  C       0.881255     -4.871917      5.803112
  H      -4.251112     -1.822503      0.095129
  H      -2.509635     -1.918904     -0.281516
  H      -3.215107     -0.390826      0.273535
  H      -3.696963     -1.235674      2.466189
  H      -1.443342     -0.303198      2.025309
  H      -1.573486     -1.363757      3.439726
  H      -0.504280     -3.520795      3.535302
  H       1.311845     -5.002072      2.732133
  H       3.251773     -4.326243     -0.440345
  H       2.348296     -5.744501      0.098937
  H       4.399441     -3.002642      1.706186
  H       6.122713     -3.450037      3.433707
  H       6.529478     -5.784121      4.220398
  H       5.200845     -7.655593      3.264704
  H       3.466127     -7.200527      1.539154
  H       1.793074     -2.509189     -0.738978
  H      -0.025027     -1.033658      0.061500
  H      -7.066383     -5.145536      6.125191
  H      -8.569161     -4.260845      5.759008
  H      -8.176259     -5.731017      4.852948
  H      -6.676272     -3.047780      4.816645
  H      -7.279756     -2.949084      2.419786
  H      -8.302622     -4.390296      2.596730
  H     -10.548483     -4.203552      3.381432
  H     -12.410419     -2.824761      4.249227
  H     -11.994818      0.800769      5.251799
  H     -13.169244     -0.230085      4.421033
  H     -14.722306     -1.458613      5.695451
  H     -15.508750     -2.360170      7.871739
  H     -14.066411     -2.173406      9.896241
  H     -11.834447     -1.076082      9.723332
  H     -11.046872     -0.191448      7.542620
  H      -9.716018      0.487372      4.772504
  H      -7.848098     -0.893463      3.913292
  H      -4.296640     -5.620123      7.239086
  H      -2.720981     -6.418221      7.473037
  H      -3.204046     -5.094706      8.544881
  H      -3.224533     -3.486863      6.701212
  H      -0.924855     -3.103416      6.350114
  H      -1.236947     -3.647652      8.001151
  H      -0.685804     -6.243494      8.485533
  H       1.071125     -7.938855      8.147718
  H       3.418902     -7.934886      5.229689
  H       2.645513     -8.989903      6.423128
  H       4.027106     -9.722677      8.132078
  H       5.932795     -9.401042      9.691339
  H       7.220766     -7.266482      9.666437
  H       6.577454     -5.457832      8.074198
  H       4.664940     -5.777973      6.532361
  H       2.621661     -5.688665      4.823839
  H       0.851726     -3.993386      5.155009
  N      -4.288820     -2.317322      4.731209
  H      -4.469995     -1.431202      5.211410
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.303566883210
  N      -3.226016     -3.238964      2.152230
  C      -2.898362     -4.195333      1.088815
  C      -2.605991     -5.550637      1.694821
  N      -3.596883     -5.830670      2.758384
  C      -4.906819     -6.251887      2.210919
  C      -5.982946     -5.943035      3.232051
  N      -5.772926     -4.594275      3.764418
  Mo     -3.976837     -3.812802      3.872714
  N      -2.790201     -4.778761      5.107930
  C      -2.140391     -6.030842      4.694247
  C      -3.072704     -6.783304      3.765959
  H      -1.904631     -6.653778      5.567071
  H      -1.175509     -5.819131      4.205629
  H      -3.924240     -7.167236      4.343212
  H      -2.571792     -7.634724      3.274350
  H      -6.969360     -6.018896      2.748607
  H      -5.978532     -6.683500      4.052024
  H      -5.093430     -5.666578      1.300211
  H      -4.890974     -7.320776      1.938007
  H      -2.009173     -3.858954      0.535909
  H      -3.728448     -4.247612      0.361539
  H      -1.612161     -5.525004      2.159674
  H      -2.613165     -6.350100      0.934659
  C      -3.258106     -1.491327      0.337953
  C      -2.986732     -1.808491      1.808229
  C      -1.577074     -1.349995      2.275210
  C      -0.432089     -2.198743      1.796211
  C      -0.015373     -3.298269      2.562541
  C       1.013028     -4.131511      2.134596
  C       1.676641     -3.888244      0.923052
  C       2.806036     -4.792578      0.473500
  C       3.792348     -5.112249      1.576194
  C       4.465118     -4.075342      2.241710
  C       5.377021     -4.353253      3.259032
  C       5.634439     -5.677557      3.629518
  C       4.967796     -6.715896      2.978344
  C       4.050127     -6.432660      1.961414
  C       1.278855     -2.780544      0.165832
  C       0.239539     -1.948330      0.593224
  C      -7.726647     -4.824671      5.306610
  C      -6.997885     -3.944982      4.292014
  C      -7.910300     -3.487350      3.128084
  C      -9.057480     -2.637515      3.610174
  C     -10.355773     -3.157674      3.709409
  C     -11.403499     -2.384611      4.205773
  C     -11.189597     -1.062243      4.618722
  C     -12.324915     -0.237410      5.187120
  C     -12.820466     -0.775684      6.513439
  C     -14.068614     -1.401368      6.617502
  C     -14.510396     -1.919797      7.838020
  C     -13.706303     -1.817266      8.974153
  C     -12.458919     -1.192058      8.882232
  C     -12.020971     -0.678387      7.661624
  C      -9.895343     -0.538627      4.511209
  C      -8.845588     -1.313545      4.015094
  C      -3.236565     -5.438892      7.461618
  C      -2.616438     -4.390756      6.532358
  C      -1.169745     -3.975196      6.917434
  C      -0.066655     -4.995462      6.783274
  C       0.032479     -6.106830      7.635864
  C       1.033927     -7.060481      7.457037
  C       1.984992     -6.930972      6.435127
  C       3.084934     -7.953397      6.268919
  C       4.246002     -7.747397      7.223848
  C       4.652548     -8.776079      8.082034
  C       5.728601     -8.597910      8.956139
  C       6.413605     -7.382307      8.983606
  C       6.013005     -6.346872      8.133600
  C       4.937308     -6.527682      7.264253
  C       1.916499     -5.799823      5.612150
  C       0.910458     -4.848906      5.790004
  H      -4.258374     -1.832149      0.036092
  H      -2.517386     -1.936052     -0.339619
  H      -3.218719     -0.401755      0.202963
  H      -3.704044     -1.229166      2.403174
  H      -1.448325     -0.306723      1.947186
  H      -1.585023     -1.347729      3.376096
  H      -0.511818     -3.494881      3.515001
  H       1.330931     -4.969169      2.759831
  H       3.327507     -4.312222     -0.369562
  H       2.390964     -5.737352      0.085603
  H       4.266617     -3.039108      1.957565
  H       5.895000     -3.534680      3.762182
  H       6.350121     -5.898963      4.422480
  H       5.167575     -7.751250      3.261285
  H       3.530480     -7.249323      1.454261
  H       1.797451     -2.558413     -0.769883
  H      -0.039235     -1.082537     -0.012181
  H      -7.041885     -5.146832      6.104055
  H      -8.544710     -4.252251      5.763118
  H      -8.169224     -5.716371      4.839724
  H      -6.661483     -3.037352      4.808072
  H      -7.285562     -2.920337      2.419732
  H      -8.305703     -4.363992      2.591732
  H     -10.545842     -4.186437      3.393342
  H     -12.404436     -2.816082      4.280081
  H     -11.984163      0.801891      5.311504
  H     -13.162145     -0.217875      4.472350
  H     -14.705473     -1.477303      5.732714
  H     -15.488181     -2.400900      7.900963
  H     -14.050590     -2.217694      9.929071
  H     -11.826937     -1.101385      9.767760
  H     -11.043363     -0.194131      7.595206
  H      -9.709923      0.493948      4.816638
  H      -7.845970     -0.877328      3.933959
  H      -4.288723     -5.604792      7.189775
  H      -2.715718     -6.404843      7.433987
  H      -3.201479     -5.077289      8.498982
  H      -3.210320     -3.476069      6.652264
  H      -0.910233     -3.090522      6.315770
  H      -1.233715     -3.634241      7.964296
  H      -0.676493     -6.227186      8.457165
  H       1.089850     -7.916374      8.134236
  H       3.453738     -7.911479      5.231431
  H       2.678153     -8.963778      6.424966
  H       4.121131     -9.730865      8.062978
  H       6.030672     -9.411728      9.617889
  H       7.253962     -7.239768      9.664931
  H       6.541433     -5.391573      8.149297
  H       4.625767     -5.710590      6.611120
  H       2.660231     -5.661271      4.822906
  H       0.884880     -3.968788      5.144460
  N      -4.271892     -2.303425      4.687547
  H      -4.443497     -1.413513      5.164286
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.303848989043
  N      -3.219916     -3.206187      2.161950
  C      -2.876615     -4.162962      1.104121
  C      -2.578903     -5.513863      1.716371
  N      -3.573192     -5.798401      2.774937
  C      -4.878359     -6.228561      2.223749
  C      -5.960123     -5.924182      3.240170
  N      -5.758586     -4.574783      3.773972
  Mo     -3.967932     -3.780986      3.883496
  N      -2.774757     -4.735984      5.121028
  C      -2.116668     -5.984784      4.710104
  C      -3.044797     -6.746002      3.784835
  H      -1.875786     -6.603727      5.583955
  H      -1.154164     -5.767545      4.219304
  H      -3.893936     -7.134593      4.362660
  H      -2.537896     -7.594779      3.294761
  H      -6.943791     -6.003601      2.751536
  H      -5.956991     -6.664905      4.059934
  H      -5.065318     -5.646812      1.310731
  H      -4.855252     -7.298018      1.953568
  H      -1.985078     -3.821477      0.557861
  H      -3.700104     -4.223409      0.370058
  H      -1.589183     -5.478248      2.189415
  H      -2.573517     -6.315782      0.958917
  C      -3.238903     -1.452741      0.349611
  C      -2.975852     -1.776143      1.820014
  C      -1.564910     -1.333842      2.292606
  C      -0.430159     -2.198185      1.815864
  C      -0.036776     -3.309899      2.576916
  C       0.992263     -4.147626      2.157383
  C       1.674496     -3.901780      0.956886
  C       2.802267     -4.812153      0.514734
  C       3.728650     -5.226681      1.638319
  C       4.335964     -4.252776      2.446854
  C       5.192322     -4.617855      3.485004
  C       5.459799     -5.968106      3.733657
  C       4.859089     -6.945089      2.938991
  C       3.996930     -6.574836      1.901320
  C       1.290543     -2.789473      0.198576
  C       0.254287     -1.950332      0.619128
  C      -7.715589     -4.822071      5.308905
  C      -6.988616     -3.934195      4.300417
  C      -7.899402     -3.477564      3.134715
  C      -9.054108     -2.636944      3.614449
  C     -10.349206     -3.166320      3.706513
  C     -11.405346     -2.400675      4.196353
  C     -11.202952     -1.077416      4.612104
  C     -12.347875     -0.260063      5.171930
  C     -12.856678     -0.806777      6.489606
  C     -14.102874     -1.438998      6.575717
  C     -14.556839     -1.965229      7.788387
  C     -13.766999     -1.864275      8.934554
  C     -12.521408     -1.233048      8.860487
  C     -12.071346     -0.711397      7.647675
  C      -9.911234     -0.545470      4.514570
  C      -8.853499     -1.312210      4.022545
  C      -3.204503     -5.370362      7.486851
  C      -2.589120     -4.334309      6.540807
  C      -1.136480     -3.920996      6.906191
  C      -0.036366     -4.943474      6.766225
  C       0.078224     -6.045080      7.629654
  C       1.078563     -6.998961      7.445106
  C       2.006723     -6.884580      6.400062
  C       3.103706     -7.908196      6.224759
  C       4.282085     -7.691364      7.155897
  C       4.747022     -8.731292      7.969858
  C       5.843617     -8.544508      8.816130
  C       6.491495     -7.309067      8.859438
  C       6.032649     -6.262519      8.053789
  C       4.936358     -6.452104      7.212423
  C       1.919111     -5.766028      5.562073
  C       0.919946     -4.810449      5.751391
  H      -4.240712     -1.784772      0.043767
  H      -2.499911     -1.901892     -0.326770
  H      -3.189960     -0.363268      0.217055
  H      -3.690676     -1.193379      2.414912
  H      -1.421840     -0.291129      1.968310
  H      -1.578420     -1.335726      3.393579
  H      -0.543145     -3.505916      3.524244
  H       1.297415     -4.990027      2.782102
  H       3.378179     -4.301283     -0.273693
  H       2.382373     -5.718976      0.047815
  H       4.126907     -3.196571      2.260810
  H       5.658037     -3.846562      4.101324
  H       6.130174     -6.257518      4.544005
  H       5.064796     -8.000344      3.126720
  H       3.528654     -7.344220      1.282246
  H       1.825201     -2.563013     -0.727007
  H      -0.007912     -1.077031      0.017080
  H      -7.030409     -5.146969      6.104795
  H      -8.535661     -4.254810      5.768366
  H      -8.155260     -5.712344      4.836300
  H      -6.659319     -3.026540      4.820866
  H      -7.274777     -2.903618      2.431977
  H      -8.286602     -4.354406      2.592847
  H     -10.530696     -4.195733      3.387589
  H     -12.403819     -2.838980      4.263521
  H     -12.012554      0.779928      5.305261
  H     -13.176911     -0.239909      4.447731
  H     -14.728465     -1.514054      5.682845
  H     -15.532925     -2.451373      7.837251
  H     -14.120867     -2.270807      9.883361
  H     -11.900295     -1.143666      9.753792
  H     -11.095233     -0.222472      7.595418
  H      -9.734586      0.487929      4.822314
  H      -7.856532     -0.868902      3.947259
  H      -4.260217     -5.533732      7.227824
  H      -2.688621     -6.338808      7.462821
  H      -3.156678     -4.999267      8.520419
  H      -3.177304     -3.415587      6.657122
  H      -0.882445     -3.042850      6.292791
  H      -1.185813     -3.570096      7.950809
  H      -0.615121     -6.155770      8.465617
  H       1.148507     -7.846287      8.131742
  H       3.454499     -7.876591      5.180678
  H       2.701401     -8.917678      6.398161
  H       4.244657     -9.701288      7.938320
  H       6.190997     -9.367365      9.443567
  H       7.347666     -7.159878      9.519252
  H       6.530963     -5.291579      8.083058
  H       4.578913     -5.626479      6.593762
  H       2.646110     -5.638638      4.755736
  H       0.880373     -3.939163      5.095268
  N      -4.273350     -2.271372      4.694265
  H      -4.448770     -1.380104      5.167084
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.303901051247
  N      -3.218827     -3.196382      2.144834
  C      -2.874056     -4.151324      1.085341
  C      -2.576003     -5.503258      1.694997
  N      -3.571521     -5.790527      2.751803
  C      -4.876675     -6.217834      2.198797
  C      -5.959630     -5.914336      3.214492
  N      -5.755176     -4.568214      3.755175
  Mo     -3.963849     -3.776423      3.865912
  N      -2.770815     -4.735342      5.100746
  C      -2.116285     -5.985581      4.688806
  C      -3.044942     -6.741876      3.759409
  H      -1.880942     -6.607474      5.562204
  H      -1.151754     -5.770844      4.200886
  H      -3.894850     -7.132169      4.334871
  H      -2.538110     -7.589309      3.266818
  H      -6.942218     -5.987366      2.722548
  H      -5.961697     -6.658922      4.030692
  H      -5.062739     -5.635146      1.286273
  H      -4.854236     -7.286961      1.927243
  H      -1.983287     -3.808024      0.539426
  H      -3.698113     -4.211123      0.351708
  H      -1.587249     -5.467547      2.169809
  H      -2.568647     -6.303542      0.935726
  C      -3.239314     -1.442978      0.333785
  C      -2.979165     -1.765076      1.804783
  C      -1.573236     -1.312759      2.286915
  C      -0.428133     -2.166013      1.815610
  C      -0.031424     -3.276891      2.574906
  C       0.998674     -4.112481      2.153216
  C       1.684071     -3.859886      0.956199
  C       2.799802     -4.777306      0.499743
  C       3.679294     -5.302151      1.614632
  C       4.259734     -4.416076      2.536787
  C       5.091186     -4.885347      3.553338
  C       5.358737     -6.253781      3.667564
  C       4.780053     -7.144228      2.762543
  C       3.944561     -6.669640      1.746073
  C       1.303839     -2.741247      0.204791
  C       0.262445     -1.908482      0.624131
  C      -7.709347     -4.823298      5.293171
  C      -6.982509     -3.929651      4.289623
  C      -7.894817     -3.462128      3.129015
  C      -9.049134     -2.625850      3.617076
  C     -10.343015     -3.158248      3.710196
  C     -11.399123     -2.397928      4.208318
  C     -11.198284     -1.076493      4.630575
  C     -12.342308     -0.263180      5.198386
  C     -12.850124     -0.819137      6.512277
  C     -14.089595     -1.465329      6.592302
  C     -14.541895     -2.000032      7.801823
  C     -13.757196     -1.893695      8.951108
  C     -12.518530     -1.248465      8.883228
  C     -12.070055     -0.718356      7.673391
  C      -9.908046     -0.541301      4.531311
  C      -8.850112     -1.303088      4.032059
  C      -3.199878     -5.377885      7.464231
  C      -2.587783     -4.337254      6.521259
  C      -1.137215     -3.918212      6.889316
  C      -0.029843     -4.933593      6.753859
  C       0.091365     -6.031160      7.621593
  C       1.106980     -6.971180      7.449929
  C       2.045298     -6.845379      6.415303
  C       3.166016     -7.845797      6.262627
  C       4.317891     -7.611496      7.222550
  C       4.843779     -8.669667      7.973606
  C       5.922060     -8.468748      8.839871
  C       6.490234     -7.200326      8.967427
  C       5.969265     -6.135347      8.226311
  C       4.891247     -6.339365      7.364864
  C       1.946731     -5.733860      5.569338
  C       0.931634     -4.792692      5.744921
  H      -4.238583     -1.780736      0.025450
  H      -2.496745     -1.889662     -0.340397
  H      -3.194970     -0.353458      0.200441
  H      -3.700167     -1.187986      2.397611
  H      -1.434443     -0.268145      1.967252
  H      -1.594714     -1.318628      3.387679
  H      -0.541922     -3.479629      3.518631
  H       1.300142     -4.959843      2.772650
  H       3.418510     -4.239550     -0.237327
  H       2.366513     -5.635791     -0.041087
  H       4.051977     -3.346635      2.454593
  H       5.536726     -4.181422      4.258835
  H       6.007642     -6.624849      4.461773
  H       4.982576     -8.213570      2.846582
  H       3.495576     -7.371721      1.039119
  H       1.840412     -2.509707     -0.718498
  H      -0.001068     -1.033745      0.024786
  H      -7.021262     -5.161564      6.081006
  H      -8.522359     -4.255485      5.764242
  H      -8.158481     -5.705246      4.814017
  H      -6.650894     -3.026264      4.816046
  H      -7.270578     -2.882002      2.431045
  H      -8.282947     -4.334203      2.580103
  H     -10.523757     -4.186291      3.386384
  H     -12.396283     -2.839128      4.276097
  H     -12.005273      0.775151      5.339815
  H     -13.171679     -0.235868      4.474718
  H     -14.711469     -1.544285      5.697157
  H     -15.512884     -2.496728      7.845943
  H     -14.109939     -2.306674      9.897557
  H     -11.901325     -1.154354      9.778753
  H     -11.099377     -0.218158      7.626572
  H      -9.732269      0.490695      4.844298
  H      -7.854300     -0.857281      3.956042
  H      -4.255546     -5.542657      7.205727
  H      -2.681402     -6.344950      7.435370
  H      -3.151811     -5.010905      8.499187
  H      -3.178527     -3.420380      6.639317
  H      -0.886357     -3.038891      6.276151
  H      -1.190921     -3.566729      7.933393
  H      -0.607417     -6.148225      8.452138
  H       1.184283     -7.813972      8.141353
  H       3.541993     -7.801001      5.227363
  H       2.781061     -8.864594      6.420685
  H       4.402981     -9.665028      7.877296
  H       6.316801     -9.306326      9.417912
  H       7.331315     -7.039942      9.643825
  H       6.403649     -5.138424      8.322854
  H       4.483645     -5.499373      6.798597
  H       2.679365     -5.599584      4.769294
  H       0.884633     -3.924803      5.084799
  N      -4.267264     -2.267931      4.679659
  H      -4.437845     -1.375451      5.151961
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.303702385789
  N      -3.227092     -3.207119      2.167281
  C      -2.888326     -4.158733      1.102659
  C      -2.594878     -5.514812      1.705845
  N      -3.591207     -5.804507      2.761849
  C      -4.896458     -6.227349      2.205673
  C      -5.979533     -5.923969      3.221143
  N      -5.773699     -4.578195      3.762580
  Mo     -3.979698     -3.793725      3.883064
  N      -2.793364     -4.761562      5.117942
  C      -2.140055     -6.010674      4.701383
  C      -3.068044     -6.761210      3.766732
  H      -1.905500     -6.637101      5.572302
  H      -1.174790     -5.794629      4.215340
  H      -3.920346     -7.151614      4.338440
  H      -2.561864     -7.607497      3.271583
  H      -6.962300     -5.996473      2.729723
  H      -5.981063     -6.668979      4.036912
  H      -5.079005     -5.641634      1.294466
  H      -4.876366     -7.295930      1.931741
  H      -1.996637     -3.817281      0.557454
  H      -3.713620     -4.212111      0.369867
  H      -1.605834     -5.483926      2.179823
  H      -2.590724     -6.311321      0.942546
  C      -3.248144     -1.446459      0.365396
  C      -2.985691     -1.774318      1.834786
  C      -1.579817     -1.316386      2.318173
  C      -0.426588     -2.155295      1.841127
  C      -0.024473     -3.272877      2.586251
  C       1.002962     -4.104986      2.149127
  C       1.686524     -3.835751      0.954960
  C       2.793984     -4.748221      0.469768
  C       3.738726     -5.235183      1.547802
  C       4.451349     -4.325691      2.345438
  C       5.352582     -4.776076      3.310696
  C       5.553820     -6.147260      3.500634
  C       4.843247     -7.060274      2.719985
  C       3.943745     -6.604528      1.752042
  C       1.307200     -2.703468      0.222916
  C       0.264956     -1.878883      0.654094
  C      -7.735745     -4.822150      5.292532
  C      -7.001539     -3.934207      4.288916
  C      -7.908283     -3.468296      3.123191
  C      -9.061273     -2.626716      3.605202
  C     -10.356008     -3.156145      3.702576
  C     -11.409693     -2.391535      4.199172
  C     -11.206123     -1.067751      4.612799
  C     -12.348437     -0.251354      5.179436
  C     -12.852611     -0.802457      6.496937
  C     -14.096660     -1.438521      6.585424
  C     -14.545280     -1.968841      7.798381
  C     -13.752310     -1.867882      8.942467
  C     -12.508952     -1.232654      8.865994
  C     -12.064004     -0.707488      7.652858
  C      -9.915581     -0.534656      4.506820
  C      -8.859441     -1.301698      4.011756
  C      -3.210515     -5.409593      7.480855
  C      -2.603337     -4.366870      6.537554
  C      -1.150101     -3.951684      6.895516
  C      -0.047960     -4.974217      6.770628
  C       0.076325     -6.055900      7.658093
  C       1.090930     -6.999475      7.500372
  C       2.022799     -6.895640      6.457230
  C       3.144417     -7.897124      6.316710
  C       4.294599     -7.647464      7.274426
  C       4.805398     -8.687583      8.060249
  C       5.881442     -8.471315      8.925433
  C       6.462895     -7.205705      9.016451
  C       5.958416     -6.158780      8.239283
  C       4.882568     -6.377997      7.378748
  C       1.918235     -5.802668      5.589274
  C       0.907223     -4.855292      5.753399
  H      -4.246580     -1.786265      0.055977
  H      -2.504293     -1.887410     -0.311191
  H      -3.207690     -0.356210      0.236921
  H      -3.708158     -1.202306      2.430465
  H      -1.448976     -0.269074      2.004674
  H      -1.600013     -1.329081      3.418792
  H      -0.536536     -3.490905      3.525725
  H       1.298448     -4.965377      2.753082
  H       3.367266     -4.225252     -0.313177
  H       2.344707     -5.626700     -0.022689
  H       4.298731     -3.253489      2.202409
  H       5.901614     -4.054953      3.919115
  H       6.253071     -6.501290      4.259511
  H       4.992412     -8.132703      2.861682
  H       3.397413     -7.324265      1.137217
  H       1.838860     -2.460521     -0.700363
  H      -0.002443     -0.998345      0.065098
  H      -7.053051     -5.158009      6.086123
  H      -8.550606     -4.250855      5.756081
  H      -8.183296     -5.705588      4.814939
  H      -6.669246     -3.030235      4.814085
  H      -7.280305     -2.893238      2.424329
  H      -8.297427     -4.341902      2.577335
  H     -10.538713     -4.186037      3.385729
  H     -12.407249     -2.830965      4.272685
  H     -12.011694      0.787788      5.315434
  H     -13.179947     -0.227986      4.458105
  H     -14.724763     -1.513359      5.694262
  H     -15.519878     -2.457776      7.849146
  H     -14.102215     -2.277308      9.891508
  H     -11.885239     -1.143157      9.757489
  H     -11.089445     -0.215511      7.599062
  H      -9.737743      0.499034      4.813072
  H      -7.862851     -0.858310      3.932224
  H      -4.268768     -5.570296      7.230319
  H      -2.695190     -6.378310      7.442415
  H      -3.152276     -5.047686      8.516971
  H      -3.191983     -3.449209      6.660702
  H      -0.897183     -3.081436      6.270063
  H      -1.197416     -3.586773      7.935221
  H      -0.617905     -6.156178      8.494578
  H       1.172502     -7.827107      8.209383
  H       3.523090     -7.862060      5.281883
  H       2.760721     -8.914860      6.484763
  H       4.354209     -9.680660      7.992369
  H       6.264329     -9.294814      9.531025
  H       7.302453     -7.033628      9.691861
  H       6.404313     -5.164618      8.306550
  H       4.487750     -5.551370      6.783394
  H       2.646239     -5.683551      4.783028
  H       0.860083     -3.999897      5.077099
  N      -4.282004     -2.288765      4.703380
  H      -4.454275     -1.399494      5.181079
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.304073327317
  N      -3.228362     -3.205520      2.147333
  C      -2.889416     -4.164534      1.089707
  C      -2.586727     -5.513933      1.703058
  N      -3.576367     -5.798828      2.766371
  C      -4.882781     -6.231568      2.220402
  C      -5.961656     -5.925141      3.239397
  N      -5.758850     -4.574330      3.769330
  Mo     -3.967947     -3.780369      3.872899
  N      -2.769919     -4.733103      5.108542
  C      -2.113774     -5.982931      4.698754
  C      -3.043830     -6.745084      3.775971
  H      -1.871710     -6.600997      5.573564
  H      -1.151897     -5.767213      4.205908
  H      -3.891389     -7.133716      4.355894
  H      -2.537432     -7.593744      3.285168
  H      -6.946733     -6.005940      2.753920
  H      -5.955453     -6.663823      4.060884
  H      -5.072526     -5.653248      1.305906
  H      -4.859713     -7.302006      1.954059
  H      -2.001531     -3.823402      0.537798
  H      -3.717192     -4.228135      0.360606
  H      -1.595276     -5.474861      2.171824
  H      -2.582652     -6.317023      0.946755
  C      -3.266517     -1.464199      0.326214
  C      -2.997990     -1.774675      1.798298
  C      -1.592540     -1.306867      2.269315
  C      -0.441700     -2.155725      1.804442
  C      -0.040702     -3.259921      2.570159
  C       0.989041     -4.097739      2.151080
  C       1.674769     -3.849725      0.953981
  C       2.794359     -4.763171      0.500754
  C       3.718151     -5.218794      1.609876
  C       4.387164     -4.282521      2.413688
  C       5.252870     -4.698619      3.425363
  C       5.465048     -6.062055      3.653563
  C       4.800759     -7.002128      2.864287
  C       3.932534     -6.580686      1.852672
  C       1.293420     -2.734021      0.197901
  C       0.249362     -1.902420      0.611940
  C      -7.712809     -4.815316      5.309940
  C      -6.987332     -3.931565      4.296382
  C      -7.901036     -3.478557      3.131164
  C      -9.056272     -2.639102      3.611461
  C     -10.348545     -3.173200      3.715365
  C     -11.404284     -2.409462      4.208935
  C     -11.205045     -1.082380      4.613984
  C     -12.349743     -0.266822      5.177163
  C     -12.850783     -0.812878      6.498012
  C     -14.089978     -1.457982      6.589453
  C     -14.535480     -1.984274      7.805276
  C     -13.744238     -1.870180      8.949303
  C     -12.505822     -1.225700      8.869932
  C     -12.064000     -0.704428      7.653962
  C      -9.916759     -0.544997      4.502401
  C      -8.858801     -1.310762      4.009260
  C      -3.183366     -5.366504      7.475443
  C      -2.575697     -4.329956      6.525657
  C      -1.120367     -3.919684      6.879677
  C      -0.024681     -4.948795      6.752209
  C       0.084568     -6.041216      7.628272
  C       1.088147     -6.995185      7.462669
  C       2.025164     -6.890326      6.424215
  C       3.130511     -7.908008      6.271665
  C       4.286530     -7.690219      7.230570
  C       4.785235     -8.750916      7.996481
  C       5.867418     -8.564974      8.861048
  C       6.467057     -7.309476      8.971681
  C       5.974422     -6.242189      8.214875
  C       4.892506     -6.431251      7.354790
  C       1.939338     -5.783828      5.571116
  C       0.936991     -4.827993      5.741279
  H      -4.264251     -1.811674      0.023441
  H      -2.522397     -1.908499     -0.347868
  H      -3.231719     -0.375186      0.186038
  H      -3.720652     -1.198762      2.390171
  H      -1.463874     -0.265197      1.936534
  H      -1.609223     -1.299827      3.370127
  H      -0.551576     -3.459151      3.514451
  H       1.287579     -4.944152      2.773167
  H       3.378345     -4.248394     -0.279503
  H       2.360754     -5.654008      0.015981
  H       4.223717     -3.215845      2.243002
  H       5.767344     -3.956517      4.038731
  H       6.138680     -6.389040      4.446970
  H       4.959919     -8.068632      3.035060
  H       3.417822     -7.321239      1.235359
  H       1.828563     -2.506261     -0.727184
  H      -0.017811     -1.033088      0.006368
  H      -7.024981     -5.142214      6.102817
  H      -8.528050     -4.244185      5.773044
  H      -8.158631     -5.704291      4.840997
  H      -6.656352     -3.022350      4.813210
  H      -7.278613     -2.905289      2.425887
  H      -8.287612     -4.357798      2.592664
  H     -10.527808     -4.205676      3.405090
  H     -12.399994     -2.852234      4.287009
  H     -12.016645      0.774230      5.307222
  H     -13.182030     -0.250438      4.456542
  H     -14.716821     -1.543064      5.698335
  H     -15.506293     -2.480446      7.858305
  H     -14.091727     -2.276534      9.900545
  H     -11.883701     -1.125836      9.761431
  H     -11.093356     -0.205074      7.597761
  H      -9.742422      0.491259      4.801868
  H      -7.864221     -0.863827      3.924600
  H      -4.242027     -5.527408      7.226902
  H      -2.669204     -6.336036      7.442876
  H      -3.123741     -4.998382      8.509326
  H      -3.161831     -3.410294      6.645476
  H      -0.864215     -3.050622      6.253948
  H      -1.164459     -3.555338      7.919799
  H      -0.615681     -6.144384      8.459505
  H       1.155886     -7.833022      8.161049
  H       3.508522     -7.868184      5.236907
  H       2.730086     -8.921076      6.428240
  H       4.319732     -9.736181      7.913080
  H       6.240743     -9.404185      9.450821
  H       7.311422     -7.160982      9.646726
  H       6.434592     -5.255666      8.297687
  H       4.507779     -5.589524      6.775114
  H       2.673059     -5.662922      4.769931
  H       0.904027     -3.962821      5.076833
  N      -4.271699     -2.269820      4.682338
  H      -4.444481     -1.377008      5.153215
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.304077875589
  N      -3.223467     -3.192379      2.182560
  C      -2.880751     -4.144167      1.120177
  C      -2.582501     -5.498058      1.725899
  N      -3.575817     -5.788719      2.784204
  C      -4.880718     -6.217274      2.231232
  C      -5.962324     -5.916995      3.248922
  N      -5.760480     -4.569590      3.787753
  Mo     -3.969468     -3.777044      3.902023
  N      -2.773703     -4.736885      5.134065
  C      -2.117914     -5.985045      4.717660
  C      -3.047299     -6.741368      3.789786
  H      -1.875961     -6.608022      5.588584
  H      -1.155913     -5.767134      4.226463
  H      -3.896857     -7.131168      4.366125
  H      -2.541537     -7.588403      3.295625
  H      -6.945954     -5.994468      2.760008
  H      -5.958936     -6.660892      4.065772
  H      -5.067241     -5.632463      1.320093
  H      -4.857630     -7.285866      1.957595
  H      -1.988705     -3.800515      0.576103
  H      -3.703930     -4.201017      0.385410
  H      -1.592413     -5.463300      2.198314
  H      -2.576724     -6.296301      0.964620
  C      -3.241913     -1.430649      0.378684
  C      -2.980169     -1.760410      1.847929
  C      -1.570113     -1.315208      2.323119
  C      -0.431589     -2.172394      1.842721
  C      -0.034236     -3.286831      2.596617
  C       0.994342     -4.122105      2.169285
  C       1.675212     -3.867862      0.970689
  C       2.792484     -4.779298      0.506914
  C       3.691604     -5.280404      1.616534
  C       4.322094     -4.376667      2.485735
  C       5.165184     -4.830501      3.500129
  C       5.395551     -6.200090      3.664096
  C       4.771553     -7.108548      2.807900
  C       3.921900     -6.649739      1.796222
  C       1.291273     -2.747975      0.222230
  C       0.254159     -1.913960      0.648509
  C      -7.724465     -4.815740      5.314099
  C      -6.992205     -3.927909      4.309236
  C      -7.897368     -3.470855      3.139179
  C      -9.056062     -2.632458      3.612784
  C     -10.349472     -3.166075      3.704001
  C     -11.409610     -2.401865      4.187200
  C     -11.213315     -1.075563      4.596297
  C     -12.364188     -0.259749      5.146193
  C     -12.886708     -0.810521      6.456817
  C     -14.135602     -1.439048      6.529024
  C     -14.601811     -1.969465      7.735287
  C     -13.821736     -1.876321      8.888752
  C     -12.573509     -1.248755      8.828501
  C     -12.111173     -0.723101      7.622144
  C      -9.923269     -0.539495      4.499959
  C      -8.861317     -1.305054      4.015037
  C      -3.171330     -5.369867      7.505638
  C      -2.571385     -4.333051      6.550905
  C      -1.116114     -3.913496      6.897040
  C      -0.013335     -4.934616      6.766820
  C       0.115031     -6.018447      7.650878
  C       1.122732     -6.967022      7.480118
  C       2.041962     -6.867760      6.425435
  C       3.145943     -7.884718      6.261303
  C       4.327977     -7.648731      7.183556
  C       4.855453     -8.697743      7.946408
  C       5.963075     -8.496362      8.774409
  C       6.559734     -7.236836      8.851047
  C       6.038407     -6.181125      8.097338
  C       4.931319     -6.385672      7.273473
  C       1.938809     -5.768279      5.564808
  C       0.935383     -4.815018      5.743437
  H      -4.242540     -1.763493      0.069660
  H      -2.500750     -1.874532     -0.298861
  H      -3.195350     -0.340477      0.251302
  H      -3.697170     -1.181961      2.444407
  H      -1.431337     -0.270890      2.002526
  H      -1.583278     -1.321317      3.424091
  H      -0.538354     -3.489062      3.543968
  H       1.296587     -4.971144      2.786069
  H       3.395227     -4.243981     -0.244688
  H       2.359548     -5.648488     -0.016767
  H       4.145199     -3.305191      2.365294
  H       5.649006     -4.112799      4.165283
  H       6.051973     -6.556345      4.459336
  H       4.946289     -8.179288      2.926973
  H       3.436390     -7.365755      1.128220
  H       1.824751     -2.513776     -0.702153
  H      -0.010824     -1.037890      0.051699
  H      -7.042628     -5.143867      6.111554
  H      -8.544371     -4.247198      5.772223
  H      -8.165004     -5.704100      4.838790
  H      -6.664449     -3.020751      4.831623
  H      -7.269581     -2.895521      2.440399
  H      -8.279967     -4.348007      2.594588
  H     -10.526440     -4.197687      3.389653
  H     -12.406588     -2.843581      4.254250
  H     -12.031203      0.780203      5.285434
  H     -13.185741     -0.238588      4.413496
  H     -14.753388     -1.508163      5.630253
  H     -15.579743     -2.452863      7.773271
  H     -14.185235     -2.286116      9.832495
  H     -11.959981     -1.165595      9.727628
  H     -11.133011     -0.237239      7.580564
  H      -9.751200      0.496107      4.802889
  H      -7.865687     -0.858624      3.940616
  H      -4.230092     -5.535973      7.261181
  H      -2.653414     -6.337106      7.474045
  H      -3.109712     -4.998786      8.538455
  H      -3.160667     -3.415698      6.672648
  H      -0.868756     -3.044789      6.267514
  H      -1.156979     -3.546077      7.936390
  H      -0.572182     -6.118100      8.493275
  H       1.205048     -7.798388      8.184648
  H       3.495564     -7.861171      5.216657
  H       2.752818     -8.896088      6.445187
  H       4.392969     -9.686238      7.888766
  H       6.358946     -9.326699      9.362012
  H       7.423972     -7.076239      9.497560
  H       6.495951     -5.191530      8.154103
  H       4.524886     -5.553187      6.695535
  H       2.660426     -5.650419      4.752022
  H       0.888543     -3.955509      5.072367
  N      -4.274601     -2.271634      4.720513
  H      -4.448592     -1.381898      5.196771
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.304148656730
  N      -3.229237     -3.196612      2.170224
  C      -2.888575     -4.150001      1.108370
  C      -2.584852     -5.502085      1.715554
  N      -3.574149     -5.793050      2.777677
  C      -4.879815     -6.225672      2.229624
  C      -5.959097     -5.925311      3.249916
  N      -5.758671     -4.575949      3.784524
  Mo     -3.968771     -3.780167      3.892879
  N      -2.768109     -4.735648      5.123864
  C      -2.111002     -5.983245      4.708494
  C      -3.040700     -6.742770      3.783525
  H      -1.866625     -6.604394      5.580336
  H      -1.150063     -5.764428      4.215316
  H      -3.888055     -7.133646      4.362287
  H      -2.534061     -7.589377      3.289513
  H      -6.944068     -6.006436      2.764397
  H      -5.951243     -6.666992      4.068707
  H      -5.070298     -5.643478      1.317700
  H      -4.855135     -7.294893      1.958561
  H      -1.999884     -3.805478      0.559669
  H      -3.714957     -4.210543      0.377463
  H      -1.593251     -5.464107      2.184253
  H      -2.580142     -6.301689      0.955622
  C      -3.263214     -1.443503      0.359606
  C      -2.996579     -1.764245      1.829970
  C      -1.590150     -1.302997      2.303367
  C      -0.442391     -2.151324      1.829911
  C      -0.039706     -3.260366      2.588037
  C       0.991111     -4.094016      2.162841
  C       1.673448     -3.839213      0.965340
  C       2.792205     -4.748951      0.502340
  C       3.695140     -5.247991      1.609614
  C       4.344778     -4.344032      2.464503
  C       5.194366     -4.799116      3.473038
  C       5.410467     -6.169925      3.646377
  C       4.765162     -7.078464      2.806069
  C       3.911627     -6.618179      1.798739
  C       1.288368     -2.720432      0.215541
  C       0.245516     -1.891351      0.637057
  C      -7.718719     -4.818194      5.316882
  C      -6.990045     -3.934005      4.306085
  C      -7.898906     -3.483099      3.136366
  C      -9.056801     -2.643277      3.609497
  C     -10.348759     -3.178553      3.711340
  C     -11.407383     -2.413351      4.196292
  C     -11.211426     -1.083702      4.594644
  C     -12.360452     -0.266538      5.146406
  C     -12.872754     -0.808970      6.464500
  C     -14.119731     -1.439602      6.550141
  C     -14.576367     -1.961872      7.763623
  C     -13.788546     -1.858196      8.910946
  C     -12.542236     -1.228312      8.837278
  C     -12.089369     -0.711046      7.623742
  C      -9.923264     -0.545525      4.486082
  C      -8.862421     -1.312711      4.001315
  C      -3.167900     -5.369597      7.493599
  C      -2.566026     -4.332726      6.540365
  C      -1.109726     -3.918241      6.886923
  C      -0.011392     -4.944918      6.761196
  C       0.107934     -6.028900      7.646401
  C       1.113045     -6.981384      7.481925
  C       2.040324     -6.884690      6.434118
  C       3.144436     -7.903011      6.279198
  C       4.317079     -7.671014      7.214322
  C       4.838367     -8.723900      7.976122
  C       5.937677     -8.526195      8.815995
  C       6.532121     -7.266499      8.905859
  C       6.016917     -6.206953      8.153331
  C       4.918039     -6.407838      7.317657
  C       1.945498     -5.785751      5.572047
  C       0.943185     -4.829874      5.742790
  H      -4.261164     -1.787058      0.053292
  H      -2.518881     -1.883886     -0.316782
  H      -3.226767     -0.353550      0.227182
  H      -3.718370     -1.190116      2.424685
  H      -1.460292     -0.259294      1.977331
  H      -1.604638     -1.303279      3.404256
  H      -0.546843     -3.464286      3.533424
  H       1.293101     -4.942567      2.780334
  H       3.392566     -4.215201     -0.252405
  H       2.359045     -5.619854     -0.018030
  H       4.179270     -3.271684      2.336464
  H       5.693679     -4.081582      4.126840
  H       6.071153     -6.526748      4.437785
  H       4.927143     -8.150538      2.933187
  H       3.410981     -7.334084      1.142023
  H       1.821822     -2.486366     -0.708929
  H      -0.022969     -1.018358      0.037342
  H      -7.034539     -5.141626      6.114279
  H      -8.538379     -4.248736      5.774253
  H      -8.159032     -5.709374      4.846820
  H      -6.662183     -3.024097      4.823688
  H      -7.273705     -2.910732      2.432828
  H      -8.282582     -4.363302      2.597414
  H     -10.525495     -4.212787      3.405540
  H     -12.402970     -2.856693      4.272751
  H     -12.028853      0.775092      5.276017
  H     -13.186926     -0.252435      4.419067
  H     -14.743660     -1.516738      5.656270
  H     -15.553004     -2.446953      7.812086
  H     -14.144607     -2.261520      9.860300
  H     -11.922692     -1.136914      9.731475
  H     -11.112603     -0.223328      7.571764
  H      -9.751459      0.492562      4.780605
  H      -7.868064     -0.864977      3.918244
  H      -4.227124     -5.532967      7.249191
  H      -2.652026     -6.338020      7.460036
  H      -3.105049     -5.000322      8.526926
  H      -3.153248     -3.414103      6.662804
  H      -0.857840     -3.051962      6.255733
  H      -1.150563     -3.548433      7.925314
  H      -0.584824     -6.125972      8.484544
  H       1.188532     -7.812343      8.187696
  H       3.505557     -7.877145      5.238154
  H       2.748015     -8.914273      6.456275
  H       4.377254     -9.712434      7.908560
  H       6.328530     -9.359463      9.402826
  H       7.389802     -7.108764      9.561747
  H       6.472836     -5.217254      8.220255
  H       4.516388     -5.572279      6.740605
  H       2.672747     -5.670370      4.764105
  H       0.903711     -3.970541      5.071065
  N      -4.274861     -2.273971      4.709464
  H      -4.449483     -1.383792      5.184648
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.304162159660
  N      -3.230683     -3.197151      2.177603
  C      -2.888900     -4.151116      1.116654
  C      -2.582678     -5.502102      1.725087
  N      -3.571317     -5.793803      2.787622
  C      -4.876332     -6.229380      2.240261
  C      -5.955947     -5.929246      3.260334
  N      -5.757750     -4.578532      3.792474
  Mo     -3.968885     -3.780512      3.900976
  N      -2.766447     -4.733071      5.132673
  C      -2.107655     -5.980084      4.718416
  C      -3.036240     -6.741783      3.794246
  H      -1.862195     -6.600101      5.590837
  H      -1.147019     -5.760368      4.224951
  H      -3.883026     -7.133306      4.373392
  H      -2.528400     -7.588080      3.300957
  H      -6.940858     -6.013001      2.775225
  H      -5.946534     -6.669498      4.080390
  H      -5.067946     -5.648905      1.327481
  H      -4.849860     -7.298984      1.970866
  H      -2.000900     -3.805785      0.567358
  H      -3.715403     -4.213737      0.386046
  H      -1.591027     -5.461900      2.193509
  H      -2.576795     -6.302412      0.965899
  C      -3.269680     -1.446275      0.365116
  C      -3.001158     -1.764739      1.835656
  C      -1.595278     -1.299499      2.307274
  C      -0.445846     -2.146108      1.834841
  C      -0.040384     -3.252943      2.594469
  C       0.991528     -4.085602      2.169655
  C       1.672588     -3.831525      0.971380
  C       2.791980     -4.740134      0.507416
  C       3.692444     -5.245207      1.613867
  C       4.349583     -4.345968      2.467989
  C       5.197318     -4.807251      3.475306
  C       5.403755     -6.179546      3.648418
  C       4.750670     -7.083466      2.809146
  C       3.899540     -6.616936      1.802673
  C       1.284863     -2.714526      0.220091
  C       0.240801     -1.886808      0.640996
  C      -7.720499     -4.818298      5.321610
  C      -6.990649     -3.936187      4.309855
  C      -7.897628     -3.489296      3.137125
  C      -9.056937     -2.648779      3.605477
  C     -10.348037     -3.185603      3.710267
  C     -11.407799     -2.419621      4.191468
  C     -11.213959     -1.087536      4.582739
  C     -12.364238     -0.269258      5.130312
  C     -12.876874     -0.806521      6.450378
  C     -14.122489     -1.439624      6.537680
  C     -14.579236     -1.957145      7.753152
  C     -13.792918     -1.846148      8.900828
  C     -12.548034     -1.213661      8.825526
  C     -12.095055     -0.701126      7.610023
  C      -9.926733     -0.547816      4.471020
  C      -8.864681     -1.315871      3.990268
  C      -3.162984     -5.364733      7.503212
  C      -2.562607     -4.328535      6.548351
  C      -1.105677     -3.914392      6.891857
  C      -0.008190     -4.941694      6.763809
  C       0.111394     -6.027214      7.647110
  C       1.115559     -6.980260      7.479803
  C       2.041290     -6.882899      6.430682
  C       3.143740     -7.902180      6.271746
  C       4.320044     -7.674715      7.203559
  C       4.857043     -8.736095      7.942361
  C       5.961550     -8.543353      8.776487
  C       6.545529     -7.280112      8.883812
  C       6.014516     -6.212129      8.154618
  C       4.910438     -6.408088      7.324585
  C       1.946052     -5.782619      5.570419
  C       0.944944     -4.826076      5.744163
  H      -4.267043     -1.792488      0.059843
  H      -2.524764     -1.885672     -0.311282
  H      -3.235884     -0.356385      0.231471
  H      -3.723805     -1.191582      2.430263
  H      -1.467889     -0.256206      1.978973
  H      -1.609026     -1.297597      3.408148
  H      -0.546828     -3.456696      3.540277
  H       1.294905     -4.932993      2.787989
  H       3.394500     -4.203563     -0.243624
  H       2.359231     -5.608145     -0.018170
  H       4.191638     -3.272444      2.340377
  H       5.702289     -4.093439      4.128863
  H       6.063046     -6.540653      4.439075
  H       4.904670     -8.156752      2.936023
  H       3.392891     -7.329204      1.146603
  H       1.816972     -2.481044     -0.705312
  H      -0.029791     -1.015317      0.040047
  H      -7.037572     -5.138914      6.121206
  H      -8.541599     -4.248398      5.775834
  H      -8.159003     -5.711183      4.853097
  H      -6.664572     -3.024555      4.825584
  H      -7.271546     -2.918682      2.432948
  H      -8.279785     -4.371416      2.600228
  H     -10.523112     -4.221761      3.410076
  H     -12.402601     -2.864242      4.270597
  H     -12.033767      0.773235      5.255731
  H     -13.190169     -0.259072      4.402269
  H     -14.745274     -1.522479      5.643527
  H     -15.554794     -2.444268      7.802870
  H     -14.149083     -2.245770      9.851709
  H     -11.929724     -1.116514      9.719971
  H     -11.119401     -0.211322      7.556766
  H      -9.756516      0.492028      4.760217
  H      -7.871002     -0.867058      3.904940
  H      -4.222664     -5.527945      7.260704
  H      -2.647398     -6.333330      7.469209
  H      -3.098194     -4.994976      8.536240
  H      -3.149509     -3.409702      6.670966
  H      -0.854724     -3.048615      6.259597
  H      -1.144221     -3.544123      7.930156
  H      -0.580534     -6.125272      8.485834
  H       1.191299     -7.812341      8.184229
  H       3.502527     -7.874878      5.229751
  H       2.746489     -8.913366      6.447322
  H       4.403920     -9.727319      7.861312
  H       6.364459     -9.383229      9.345472
  H       7.407116     -7.126226      9.535483
  H       6.461989     -5.219634      8.235627
  H       4.496394     -5.565946      6.766135
  H       2.672356     -5.666403      4.761816
  H       0.905587     -3.965680      5.073802
  N      -4.276878     -2.274035      4.716233
  H      -4.452194     -1.383388      5.190296
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.304193207618
  N      -3.239049     -3.196308      2.212178
  C      -2.894300     -4.149137      1.151409
  C      -2.577487     -5.497681      1.760218
  N      -3.562001     -5.795286      2.825073
  C      -4.865227     -6.240597      2.280883
  C      -5.944343     -5.944760      3.302898
  N      -5.754350     -4.590204      3.828813
  Mo     -3.969362     -3.783724      3.937734
  N      -2.757148     -4.727671      5.167058
  C      -2.093515     -5.972003      4.752646
  C      -3.019766     -6.739341      3.831529
  H      -1.841993     -6.589796      5.625090
  H      -1.135152     -5.748148      4.256479
  H      -3.863781     -7.133795      4.412717
  H      -2.508876     -7.583812      3.338336
  H      -6.929870     -6.037963      2.821129
  H      -5.926959     -6.681747      4.125735
  H      -5.062604     -5.663474      1.367201
  H      -4.832251     -7.310693      2.014128
  H      -2.009536     -3.798892      0.599935
  H      -3.721906     -4.217588      0.422551
  H      -1.584782     -5.450380      2.225918
  H      -2.568482     -6.298462      1.001560
  C      -3.297948     -1.447881      0.398476
  C      -3.020723     -1.763035      1.868286
  C      -1.615827     -1.286524      2.332226
  C      -0.462410     -2.125294      1.855756
  C      -0.042072     -3.225671      2.616192
  C       0.995311     -4.050135      2.187545
  C       1.666652     -3.793789      0.984689
  C       2.791859     -4.691306      0.512401
  C       3.677146     -5.229528      1.614659
  C       4.349021     -4.355943      2.483699
  C       5.184391     -4.848708      3.486432
  C       5.363746     -6.227052      3.639785
  C       4.694942     -7.105866      2.786430
  C       3.856186     -6.607818      1.784628
  C       1.263238     -2.683040      0.231774
  C       0.214620     -1.863761      0.656564
  C      -7.728322     -4.821290      5.344009
  C      -6.993445     -3.946654      4.329436
  C      -7.891966     -3.515313      3.144450
  C      -9.056684     -2.671516      3.592910
  C     -10.344881     -3.213337      3.708183
  C     -11.409372     -2.443072      4.171618
  C     -11.223559     -1.101439      4.533429
  C     -12.379769     -0.277632      5.059944
  C     -12.899784     -0.793746      6.385538
  C     -14.147043     -1.423022      6.476723
  C     -14.610624     -1.920524      7.697984
  C     -13.829597     -1.793009      8.847535
  C     -12.583156     -1.164038      8.768369
  C     -12.123388     -0.671481      7.547209
  C      -9.939361     -0.556993      4.411235
  C      -8.872369     -1.329533      3.948772
  C      -3.135747     -5.348874      7.542425
  C      -2.541299     -4.317154      6.579104
  C      -1.081005     -3.904249      6.908502
  C       0.012393     -4.936059      6.780279
  C       0.133632     -6.017386      7.668463
  C       1.131668     -6.976506      7.498552
  C       2.049073     -6.890163      6.441334
  C       3.141101     -7.918418      6.274799
  C       4.340411     -7.696775      7.178918
  C       4.937490     -8.777072      7.840460
  C       6.069616     -8.593162      8.638425
  C       6.621459     -7.319640      8.787564
  C       6.030105     -6.233015      8.136914
  C       4.898548     -6.420292      7.342323
  C       1.953380     -5.793263      5.576710
  C       0.958915     -4.830320      5.753409
  H      -4.293740     -1.801993      0.097120
  H      -2.551984     -1.881625     -0.280440
  H      -3.273460     -0.357803      0.264207
  H      -3.744997     -1.194407      2.465241
  H      -1.498226     -0.243306      2.000018
  H      -1.623370     -1.281423      3.433084
  H      -0.541059     -3.431842      3.565562
  H       1.309782     -4.892892      2.806480
  H       3.405441     -4.134263     -0.214445
  H       2.365447     -5.542534     -0.045036
  H       4.213358     -3.277664      2.371459
  H       5.700812     -4.154989      4.152585
  H       6.014620     -6.610579      4.426886
  H       4.826715     -8.183914      2.897264
  H       3.337137     -7.300260      1.117116
  H       1.787295     -2.447357     -0.697682
  H      -0.067306     -0.996423      0.054805
  H      -7.051603     -5.128332      6.154096
  H      -8.557519     -4.251313      5.783180
  H      -8.156319     -5.722346      4.881445
  H      -6.674685     -3.028475      4.838229
  H      -7.261680     -2.951962      2.438204
  H      -8.268228     -4.404619      2.615281
  H     -10.513687     -4.256782      3.430509
  H     -12.401702     -2.891474      4.259889
  H     -12.053372      0.767927      5.169657
  H     -13.200769     -0.282354      4.326228
  H     -14.765657     -1.518844      5.580980
  H     -15.587312     -2.405074      7.750604
  H     -14.191087     -2.177046      9.802819
  H     -11.969130     -1.054085      9.664286
  H     -11.146573     -0.184351      7.490745
  H      -9.775314      0.489823      4.677959
  H      -7.881054     -0.877209      3.854918
  H      -4.197545     -5.510838      7.308621
  H      -2.622331     -6.318645      7.507585
  H      -3.061990     -4.975779      8.573655
  H      -3.125992     -3.396934      6.702691
  H      -0.832243     -3.044671      6.267020
  H      -1.110901     -3.525488      7.943988
  H      -0.552622     -6.108077      8.512637
  H       1.208128     -7.805195      8.206889
  H       3.481429     -7.904007      5.225912
  H       2.739521     -8.925221      6.465080
  H       4.508942     -9.776104      7.727308
  H       6.518628     -9.447851      9.147706
  H       7.504200     -7.172559      9.411930
  H       6.451545     -5.232545      8.252236
  H       4.437933     -5.563620      6.845995
  H       2.674509     -5.684546      4.762479
  H       0.920154     -3.973249      5.078632
  N      -4.283758     -2.278819      4.753060
  H      -4.461969     -1.388231      5.226196
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.304211928832
  N      -3.243203     -3.197831      2.224713
  C      -2.899753     -4.147777      1.161084
  C      -2.581437     -5.497722      1.766124
  N      -3.564537     -5.798617      2.831360
  C      -4.867754     -6.244281      2.287306
  C      -5.945888     -5.951331      3.311118
  N      -5.757556     -4.596527      3.837314
  Mo     -3.972769     -3.789864      3.949048
  N      -2.758158     -4.735099      5.175066
  C      -2.093889     -5.977854      4.756731
  C      -3.020470     -6.744202      3.835360
  H      -1.839848     -6.597300      5.627285
  H      -1.136651     -5.751765      4.259448
  H      -3.863695     -7.140072      4.416746
  H      -2.509581     -7.587442      3.340097
  H      -6.932059     -6.046610      2.831251
  H      -5.925311     -6.688725      4.133503
  H      -5.066541     -5.665261      1.375127
  H      -4.833944     -7.313807      2.018370
  H      -2.015706     -3.795822      0.609523
  H      -3.728103     -4.214786      0.432946
  H      -1.588178     -5.451146      2.230597
  H      -2.573280     -6.296526      1.005390
  C      -3.305040     -1.445265      0.415186
  C      -3.026442     -1.763701      1.884136
  C      -1.621490     -1.286938      2.347589
  C      -0.467379     -2.123678      1.868861
  C      -0.044803     -3.224831      2.626880
  C       0.994728     -4.046014      2.196541
  C       1.665589     -3.785859      0.994321
  C       2.794127     -4.678387      0.519523
  C       3.676453     -5.222564      1.621142
  C       4.353879     -4.352890      2.489851
  C       5.185785     -4.850428      3.493097
  C       5.356902     -6.229785      3.646737
  C       4.683215     -7.104700      2.793283
  C       3.846976     -6.601873      1.791607
  C       1.258869     -2.675050      0.243123
  C       0.208734     -1.858800      0.669759
  C      -7.736145     -4.824906      5.346333
  C      -6.998366     -3.952025      4.332368
  C      -7.893149     -3.523240      3.143646
  C      -9.057973     -2.676674      3.586565
  C     -10.345936     -3.218081      3.706584
  C     -11.410183     -2.444872      4.165500
  C     -11.224444     -1.100616      4.517640
  C     -12.381007     -0.274035      5.038766
  C     -12.903004     -0.783457      6.366231
  C     -14.156850     -1.398813      6.461285
  C     -14.622866     -1.889645      7.684375
  C     -13.837630     -1.769286      8.831785
  C     -12.584416     -1.154340      8.748677
  C     -12.122252     -0.668541      7.525785
  C      -9.940552     -0.556606      4.390634
  C      -8.873686     -1.332196      3.932873
  C      -3.130675     -5.361624      7.549702
  C      -2.539221     -4.327131      6.587522
  C      -1.078847     -3.912828      6.915229
  C       0.015456     -4.943718      6.787590
  C       0.139399     -6.022992      7.677812
  C       1.137361     -6.982201      7.507434
  C       2.051414     -6.898448      6.447178
  C       3.142161     -7.927479      6.278511
  C       4.352303     -7.698172      7.166161
  C       4.963569     -8.775402      7.819967
  C       6.105258     -8.585673      8.602583
  C       6.652774     -7.309302      8.744063
  C       6.047453     -6.225945      8.101125
  C       4.906248     -6.419080      7.321670
  C       1.953528     -5.802981      5.580891
  C       0.959893     -4.839488      5.758682
  H      -4.300385     -1.800207      0.113398
  H      -2.558558     -1.875802     -0.265184
  H      -3.282647     -0.354760      0.283891
  H      -3.750840     -1.196968      2.482747
  H      -1.505236     -0.243038      2.016979
  H      -1.627853     -1.283498      3.448461
  H      -0.543404     -3.434354      3.575727
  H       1.311262     -4.889321      2.813569
  H       3.409227     -4.114141     -0.200446
  H       2.371777     -5.525897     -0.046551
  H       4.225368     -3.273775      2.377003
  H       5.706601     -4.159808      4.159006
  H       6.005627     -6.616597      4.433965
  H       4.809013     -8.183475      2.903681
  H       3.323937     -7.291289      1.124090
  H       1.782041     -2.436366     -0.686063
  H      -0.074863     -0.990789      0.069755
  H      -7.063229     -5.125581      6.161913
  H      -8.570390     -4.256324      5.777711
  H      -8.157408     -5.729792      4.885074
  H      -6.681399     -3.032654      4.840201
  H      -7.260508     -2.962675      2.437316
  H      -8.269138     -4.413597      2.616067
  H     -10.514560     -4.263483      3.436296
  H     -12.402383     -2.892732      4.258029
  H     -12.054995      0.772221      5.143352
  H     -13.201186     -0.282605      4.304169
  H     -14.778538     -1.489266      5.567116
  H     -15.604617     -2.363507      7.740001
  H     -14.200896     -2.148169      9.788450
  H     -11.967014     -1.050330      9.642984
  H     -11.140117     -0.192628      7.466025
  H      -9.776658      0.492105      4.649886
  H      -7.882512     -0.880389      3.835148
  H      -4.192583     -5.524450      7.317130
  H      -2.616119     -6.330666      7.511828
  H      -3.055697     -4.990585      8.581599
  H      -3.124775     -3.407865      6.714225
  H      -0.831366     -3.053761      6.272587
  H      -1.108259     -3.532937      7.950313
  H      -0.544632     -6.112122      8.523948
  H       1.215523     -7.809382      8.217329
  H       3.470991     -7.922583      5.225899
  H       2.743014     -8.932698      6.482000
  H       4.538451     -9.776585      7.712924
  H       6.565325     -9.438002      9.105912
  H       7.543193     -7.157677      9.356314
  H       6.465565     -5.223397      8.210366
  H       4.435728     -5.565076      6.830251
  H       2.672506     -5.695746      4.764595
  H       0.919982     -3.983649      5.082508
  N      -4.287979     -2.287529      4.768621
  H      -4.467574     -1.398809      5.244739
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.304235672628
  N      -3.243139     -3.193822      2.252842
  C      -2.899223     -4.138097      1.184477
  C      -2.579398     -5.490696      1.782877
  N      -3.562677     -5.798253      2.846076
  C      -4.864277     -6.244577      2.298584
  C      -5.943657     -5.957184      3.322497
  N      -5.760013     -4.602196      3.850391
  Mo     -3.976049     -3.795003      3.972610
  N      -2.760455     -4.742843      5.195528
  C      -2.092957     -5.982047      4.771262
  C      -3.017347     -6.746785      3.846620
  H      -1.836230     -6.604592      5.638756
  H      -1.136638     -5.750949      4.274555
  H      -3.860249     -7.146319      4.425995
  H      -2.504527     -7.587116      3.348452
  H      -6.929586     -6.055982      2.843068
  H      -5.919786     -6.695641      4.143818
  H      -5.063194     -5.662055      1.388657
  H      -4.828036     -7.312990      2.025590
  H      -2.015356     -3.782566      0.634834
  H      -3.727323     -4.202413      0.455844
  H      -1.586406     -5.445459      2.247969
  H      -2.570324     -6.285559      1.018064
  C      -3.307215     -1.431480      0.452803
  C      -3.026522     -1.758101      1.919669
  C      -1.620362     -1.285423      2.382465
  C      -0.468135     -2.119838      1.894767
  C      -0.043202     -3.225931      2.644197
  C       0.996977     -4.042673      2.206400
  C       1.664456     -3.774444      1.004222
  C       2.793947     -4.661134      0.519476
  C       3.667073     -5.228973      1.616137
  C       4.359869     -4.376295      2.489771
  C       5.180808     -4.893955      3.491768
  C       5.326194     -6.277095      3.638757
  C       4.638178     -7.134972      2.779724
  C       3.812051     -6.611926      1.779678
  C       1.253902     -2.659820      0.260564
  C       0.204488     -1.847081      0.695335
  C      -7.748743     -4.829971      5.345085
  C      -7.004892     -3.957788      4.334971
  C      -7.891523     -3.531641      3.139164
  C      -9.057872     -2.682386      3.572803
  C     -10.345126     -3.224515      3.697766
  C     -11.410268     -2.448577      4.149642
  C     -11.226213     -1.100886      4.489576
  C     -12.384523     -0.272297      5.003056
  C     -12.911045     -0.774963      6.331423
  C     -14.177462     -1.363141      6.430463
  C     -14.648949     -1.846493      7.654529
  C     -13.856486     -1.745806      8.798775
  C     -12.590360     -1.158308      8.711582
  C     -12.122853     -0.680040      7.487860
  C      -9.943187     -0.556139      4.357393
  C      -8.875303     -1.334520      3.906527
  C      -3.127445     -5.376401      7.569323
  C      -2.539162     -4.338404      6.608867
  C      -1.078943     -3.922190      6.935354
  C       0.016024     -4.952381      6.809412
  C       0.145423     -6.025470      7.706080
  C       1.142748     -6.985643      7.536382
  C       2.049366     -6.910008      6.469296
  C       3.138207     -7.940402      6.299824
  C       4.370975     -7.690039      7.150238
  C       5.019666     -8.759131      7.781583
  C       6.181920     -8.553121      8.528592
  C       6.713072     -7.268266      8.657070
  C       6.070875     -6.193494      8.036453
  C       4.909007     -6.403013      7.292091
  C       1.945780     -5.820418      5.595965
  C       0.954373     -4.854949      5.774265
  H      -4.302853     -1.784975      0.150456
  H      -2.561362     -1.857752     -0.230920
  H      -3.285549     -0.340198      0.327811
  H      -3.749482     -1.193658      2.522205
  H      -1.504360     -0.239371      2.058523
  H      -1.623415     -1.289097      3.483410
  H      -0.538935     -3.442226      3.592974
  H       1.317226     -4.889072      2.817315
  H       3.415322     -4.082934     -0.183793
  H       2.373861     -5.495218     -0.067758
  H       4.252047     -3.294367      2.381659
  H       5.713920     -4.216628      4.161506
  H       5.966376     -6.679402      4.425135
  H       4.744891     -8.216355      2.884054
  H       3.277473     -7.288166      1.107817
  H       1.774152     -2.414679     -0.668567
  H      -0.081188     -0.975410      0.101631
  H      -7.083916     -5.119839      6.171062
  H      -8.593277     -4.265666      5.761833
  H      -8.156082     -5.741322      4.884070
  H      -6.692547     -3.037086      4.843372
  H      -7.254032     -2.973659      2.435233
  H      -8.265419     -4.422889      2.611595
  H     -10.512163     -4.272530      3.436827
  H     -12.401997     -2.896538      4.246801
  H     -12.059943      0.774992      5.102729
  H     -13.202496     -0.285350      4.266057
  H     -14.804356     -1.438748      5.538563
  H     -15.640357     -2.299418      7.713222
  H     -14.223751     -2.119039      9.756132
  H     -11.967053     -1.070394      9.603521
  H     -11.130541     -0.226224      7.424511
  H      -9.780869      0.495132      4.607042
  H      -7.884669     -0.882484      3.804538
  H      -4.189336     -5.540307      7.337615
  H      -2.611472     -6.344486      7.527973
  H      -3.051571     -5.007948      8.602092
  H      -3.125873     -3.420358      6.739021
  H      -0.832702     -3.064090      6.290978
  H      -1.108370     -3.540380      7.969746
  H      -0.533325     -6.108805      8.557049
  H       1.224792     -7.808025      8.251379
  H       3.441404     -7.960962      5.239716
  H       2.746218     -8.941110      6.536774
  H       4.607399     -9.766766      7.685238
  H       6.671093     -9.399252      9.014639
  H       7.619652     -7.103863      9.241669
  H       6.476012     -5.184583      8.135517
  H       4.411354     -5.555819      6.816167
  H       2.658811     -5.719607      4.773668
  H       0.910811     -4.003708      5.092614
  N      -4.295293     -2.297692      4.799504
  H      -4.478785     -1.412519      5.280734
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.304251737574
  N      -3.240509     -3.187935      2.264569
  C      -2.897339     -4.127577      1.191797
  C      -2.577804     -5.482952      1.784027
  N      -3.561663     -5.795323      2.845388
  C      -4.862384     -6.240311      2.294839
  C      -5.942763     -5.956802      3.318640
  N      -5.761355     -4.602471      3.849232
  Mo     -3.977319     -3.796513      3.979992
  N      -2.762439     -4.748441      5.200218
  C      -2.093344     -5.985181      4.771026
  C      -3.016365     -6.747225      3.842766
  H      -1.835967     -6.610881      5.636060
  H      -1.137229     -5.750777      4.275583
  H      -3.859313     -7.149778      4.419996
  H      -2.502314     -7.585192      3.341880
  H      -6.928454     -6.056503      2.838980
  H      -5.917673     -6.696862      4.138466
  H      -5.060637     -5.654306      1.387014
  H      -4.825359     -7.307681      2.017939
  H      -2.013740     -3.769754      0.643271
  H      -3.725851     -4.188623      0.463353
  H      -1.585029     -5.440321      2.249679
  H      -2.568733     -6.274150      1.015421
  C      -3.303223     -1.417685      0.472288
  C      -3.023029     -1.750798      1.937810
  C      -1.616978     -1.280870      2.403486
  C      -0.464382     -2.113309      1.913069
  C      -0.039630     -3.222096      2.658450
  C       1.000195     -4.037646      2.217454
  C       1.667545     -3.765365      1.016130
  C       2.795347     -4.651678      0.525881
  C       3.654890     -5.243859      1.620014
  C       4.361124     -4.409472      2.500884
  C       5.167699     -4.948206      3.503258
  C       5.285548     -6.334853      3.643137
  C       4.584728     -7.174286      2.776463
  C       3.772567     -6.630014      1.776113
  C       1.257787     -2.647366      0.277009
  C       0.208713     -1.835908      0.714923
  C      -7.754564     -4.831305      5.337384
  C      -7.008110     -3.958705      4.329497
  C      -7.890956     -3.532658      3.130669
  C      -9.058010     -2.682815      3.561291
  C     -10.344339     -3.226289      3.690663
  C     -11.409593     -2.450131      4.141650
  C     -11.226681     -1.100850      4.476052
  C     -12.385345     -0.272849      4.989158
  C     -12.911633     -0.774236      6.318187
  C     -14.188385     -1.338429      6.422879
  C     -14.660986     -1.818925      7.647701
  C     -13.859113     -1.739464      8.787001
  C     -12.582336     -1.176302      8.694082
  C     -12.113838     -0.700888      7.469690
  C      -9.944864     -0.554604      4.338764
  C      -8.876716     -1.333304      3.888865
  C      -3.130407     -5.391402      7.571586
  C      -2.542880     -4.349116      6.615292
  C      -1.083516     -3.932158      6.945304
  C       0.011324     -4.962941      6.824335
  C       0.141604     -6.029682      7.728156
  C       1.139295     -6.990715      7.564412
  C       2.044792     -6.922509      6.496038
  C       3.134543     -7.952613      6.333416
  C       4.385007     -7.675284      7.149540
  C       5.069986     -8.731906      7.763948
  C       6.249207     -8.504513      8.477063
  C       6.761517     -7.210292      8.588726
  C       6.083552     -6.148290      7.984895
  C       4.904718     -6.379307      7.273893
  C       1.939426     -5.839409      5.614554
  C       0.948431     -4.872740      5.787281
  H      -4.298744     -1.770064      0.168233
  H      -2.557098     -1.840912     -0.213021
  H      -3.281710     -0.325862      0.352125
  H      -3.745873     -1.188490      2.542463
  H      -1.499999     -0.233294      2.084866
  H      -1.620915     -1.289764      3.504436
  H      -0.535584     -3.442058      3.606224
  H       1.320712     -4.886716      2.824557
  H       3.426256     -4.065088     -0.161775
  H       2.374754     -5.472334     -0.079535
  H       4.275197     -3.325066      2.397629
  H       5.711607     -4.285206      4.178583
  H       5.914015     -6.754003      4.430150
  H       4.670803     -8.258090      2.874981
  H       3.227899     -7.291982      1.098194
  H       1.777780     -2.399063     -0.651432
  H      -0.076768     -0.961984      0.124455
  H      -7.094361     -5.113595      6.169632
  H      -8.606036     -4.270852      5.745062
  H      -8.152061     -5.747113      4.876723
  H      -6.698090     -3.037661      4.838797
  H      -7.251160     -2.974772      2.428812
  H      -8.263715     -4.423666      2.601849
  H     -10.510303     -4.275526      3.433986
  H     -12.400634     -2.898760      4.242775
  H     -12.061937      0.775048      5.087269
  H     -13.203615     -0.287268      4.252477
  H     -14.822290     -1.397890      5.534723
  H     -15.660413     -2.253266      7.710744
  H     -14.226964     -2.110706      9.744908
  H     -11.951348     -1.105641      9.582149
  H     -11.113054     -0.266789      7.401639
  H      -9.783701      0.497916      4.583854
  H      -7.886867     -0.880457      3.782951
  H      -4.191682     -5.556545      7.337995
  H      -2.612448     -6.358327      7.527542
  H      -3.056481     -5.026221      8.605643
  H      -3.130818     -3.432251      6.748071
  H      -0.835611     -3.074590      6.300822
  H      -1.116233     -3.549383      7.979206
  H      -0.536546     -6.107232      8.580174
  H       1.221882     -7.808204      8.284927
  H       3.415988     -8.002348      5.268185
  H       2.752048     -8.947694      6.606626
  H       4.672764     -9.746750      7.681069
  H       6.766591     -9.341159      8.950157
  H       7.681172     -7.029092      9.147351
  H       6.473469     -5.132207      8.070975
  H       4.380254     -5.541953      6.809762
  H       2.651016     -5.745029      4.790257
  H       0.904283     -4.025930      5.100207
  N      -4.298777     -2.303293      4.813231
  H      -4.484885     -1.421154      5.299002
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.304264775785
  N      -3.232554     -3.183782      2.270466
  C      -2.887663     -4.121708      1.196529
  C      -2.571452     -5.478703      1.786609
  N      -3.559207     -5.792375      2.844052
  C      -4.858509     -6.234791      2.288376
  C      -5.942144     -5.951930      3.308875
  N      -5.761383     -4.598652      3.842308
  Mo     -3.976821     -3.795097      3.981578
  N      -2.767474     -4.751104      5.203856
  C      -2.097505     -5.987193      4.774267
  C      -3.017917     -6.746727      3.841180
  H      -1.843686     -6.614804      5.638987
  H      -1.139635     -5.752198      4.282625
  H      -3.862777     -7.150558      4.414710
  H      -2.502384     -7.583732      3.340172
  H      -6.926330     -6.049841      2.825678
  H      -5.920538     -6.693338      4.127584
  H      -5.053077     -5.646897      1.380977
  H      -4.821768     -7.301660      2.009545
  H      -2.002708     -3.763617      0.650452
  H      -3.714894     -4.180489      0.466427
  H      -1.580147     -5.438524      2.255673
  H      -2.560537     -6.268039      1.016101
  C      -3.290644     -1.409427      0.482033
  C      -3.012135     -1.746118      1.946955
  C      -1.605959     -1.279948      2.415506
  C      -0.454165     -2.112738      1.923896
  C      -0.031047     -3.223138      2.667715
  C       1.007674     -4.039492      2.225819
  C       1.674967     -3.766740      1.024476
  C       2.800202     -4.655251      0.531871
  C       3.651046     -5.261174      1.625018
  C       4.371684     -4.437495      2.504584
  C       5.169113     -4.988137      3.507623
  C       5.263311     -6.376485      3.649535
  C       4.548122     -7.205071      2.784236
  C       3.745217     -6.648750      1.782949
  C       1.266914     -2.647097      0.286964
  C       0.219244     -1.834501      0.726210
  C      -7.755845     -4.829557      5.328710
  C      -7.008699     -3.955848      4.322252
  C      -7.890344     -3.528216      3.122872
  C      -9.057902     -2.679230      3.553855
  C     -10.343976     -3.223615      3.682492
  C     -11.409592     -2.448790      4.134827
  C     -11.227326     -1.099942      4.471396
  C     -12.386010     -0.273615      4.986864
  C     -12.911422     -0.777165      6.315449
  C     -14.193216     -1.329264      6.422727
  C     -14.665972     -1.810146      7.647327
  C     -13.859105     -1.743309      8.783916
  C     -12.577123     -1.192593      8.688387
  C     -12.108561     -0.716665      7.464204
  C      -9.945953     -0.552661      4.334294
  C      -8.877410     -1.330020      3.882968
  C      -3.145128     -5.402270      7.571775
  C      -2.555500     -4.356010      6.621204
  C      -1.098012     -3.938652      6.959369
  C      -0.002965     -4.969354      6.840579
  C       0.127259     -6.033443      7.747312
  C       1.125684     -6.994433      7.586664
  C       2.031482     -6.928791      6.518524
  C       3.122604     -7.957701      6.360175
  C       4.387704     -7.658125      7.146314
  C       5.108784     -8.705562      7.735022
  C       6.303018     -8.460857      8.416517
  C       6.794779     -7.158101      8.522216
  C       6.080941     -6.105376      7.944394
  C       4.887103     -6.353768      7.264652
  C       1.924892     -5.848940      5.632941
  C       0.933765     -4.882176      5.802780
  H      -4.286838     -1.759074      0.176961
  H      -2.545292     -1.833311     -0.203714
  H      -3.266381     -0.317472      0.363784
  H      -3.734277     -1.183830      2.552470
  H      -1.486557     -0.231501      2.100699
  H      -1.611534     -1.292599      3.516438
  H      -0.527450     -3.443464      3.615146
  H       1.327626     -4.889833      2.831438
  H       3.437076     -4.066629     -0.148428
  H       2.376927     -5.468687     -0.081309
  H       4.304372     -3.351970      2.399017
  H       5.724546     -4.333553      4.181767
  H       5.884358     -6.805541      4.437123
  H       4.616417     -8.289999      2.884674
  H       3.189680     -7.302352      1.105708
  H       1.787242     -2.398435     -0.641204
  H      -0.065079     -0.959316      0.137063
  H      -7.096957     -5.110188      6.162573
  H      -8.609496     -4.270844      5.734133
  H      -8.150184     -5.746344      4.867361
  H      -6.699458     -3.035262      4.832848
  H      -7.249566     -2.968861      2.423104
  H      -8.262203     -4.418334      2.591935
  H     -10.509432     -4.272509      3.424082
  H     -12.400447     -2.897968      4.235306
  H     -12.062915      0.774285      5.086614
  H     -13.204841     -0.286539      4.250742
  H     -14.830875     -1.379031      5.536669
  H     -15.669325     -2.235049      7.712301
  H     -14.226915     -2.115029      9.741655
  H     -11.941921     -1.132165      9.574203
  H     -11.103596     -0.292676      7.394153
  H      -9.785427      0.499632      4.580791
  H      -7.887838     -0.876530      3.777271
  H      -4.205001     -5.569206      7.333103
  H      -2.624525     -6.367805      7.527425
  H      -3.076713     -5.039833      8.607166
  H      -3.145244     -3.440373      6.754076
  H      -0.847618     -3.078976      6.318631
  H      -1.135977     -3.559107      7.994246
  H      -0.551573     -6.108968      8.599002
  H       1.208417     -7.810103      8.309216
  H       3.385261     -8.031598      5.291417
  H       2.749427     -8.947566      6.663503
  H       4.728018     -9.727056      7.656986
  H       6.848424     -9.290653      8.869795
  H       7.725936     -6.963371      9.056709
  H       6.453986     -5.082638      8.026531
  H       4.335047     -5.523333      6.820781
  H       2.635677     -5.757805      4.807571
  H       0.888740     -4.037281      5.113457
  N      -4.300123     -2.303370      4.816748
  H      -4.487767     -1.422401      5.304036
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.304275861549
  N      -3.226611     -3.179747      2.262973
  C      -2.879504     -4.119033      1.190713
  C      -2.564787     -5.475419      1.782750
  N      -3.554874     -5.787960      2.838353
  C      -4.853448     -6.229974      2.280964
  C      -5.938951     -5.946045      3.299250
  N      -5.758051     -4.593159      3.833356
  Mo     -3.973643     -3.789292      3.973364
  N      -2.767657     -4.745590      5.198680
  C      -2.097027     -5.982078      4.771619
  C      -3.015785     -6.741897      3.836926
  H      -1.846045     -6.609177      5.637523
  H      -1.137932     -5.747831      4.282039
  H      -3.861565     -7.145960      4.408915
  H      -2.499081     -7.578968      3.337180
  H      -6.922087     -6.042372      2.813461
  H      -5.920333     -6.687612      4.117896
  H      -5.046199     -5.642918      1.372646
  H      -4.816823     -7.297070      2.002973
  H      -1.993912     -3.761499      0.645435
  H      -3.705877     -4.178691      0.459673
  H      -1.574540     -5.434921      2.254106
  H      -2.551768     -6.265441      1.012951
  C      -3.282083     -1.407734      0.472357
  C      -3.005599     -1.742368      1.937985
  C      -1.600449     -1.275541      2.409221
  C      -0.447699     -2.109137      1.921557
  C      -0.027203     -3.218622      2.668099
  C       1.010586     -4.037671      2.229169
  C       1.680165     -3.767770      1.028371
  C       2.803455     -4.659998      0.538149
  C       3.648414     -5.271912      1.632462
  C       4.376829     -4.454228      2.511251
  C       5.169340     -5.011414      3.514561
  C       5.250536     -6.400417      3.657605
  C       4.526861     -7.223056      2.793545
  C       3.729304     -6.660167      1.791801
  C       1.275546     -2.648298      0.288753
  C       0.228180     -1.833593      0.724697
  C      -7.747549     -4.826590      5.326530
  C      -7.004719     -3.952232      4.317473
  C      -7.890569     -3.525977      3.120558
  C      -9.058860     -2.679566      3.554540
  C     -10.344126     -3.226038      3.682496
  C     -11.410787     -2.453715      4.136725
  C     -11.230462     -1.105232      4.475744
  C     -12.389809     -0.281062      4.993143
  C     -12.911793     -0.784857      6.322941
  C     -14.191662     -1.340995      6.432664
  C     -14.661510     -1.821210      7.658595
  C     -13.853648     -1.749671      8.794239
  C     -12.573583     -1.195065      8.696275
  C     -12.107900     -0.719772      7.470688
  C      -9.949894     -0.555896      4.339326
  C      -8.880288     -1.330769      3.886334
  C      -3.155655     -5.398655      7.564597
  C      -2.562691     -4.351485      6.617241
  C      -1.106511     -3.934832      6.962361
  C      -0.011812     -4.966236      6.845876
  C       0.114686     -6.030725      7.752576
  C       1.112689     -6.992651      7.594380
  C       2.022629     -6.926508      6.529913
  C       3.112947     -7.956448      6.374477
  C       4.383353     -7.651765      7.150831
  C       5.122044     -8.699447      7.716956
  C       6.322715     -8.451992      8.385932
  C       6.803727     -7.146073      8.501619
  C       6.072141     -6.093072      7.947098
  C       4.871874     -6.344245      7.279698
  C       1.919632     -5.846231      5.644303
  C       0.928127     -4.879408      5.810806
  H      -4.278297     -1.757054      0.166863
  H      -2.536640     -1.833823     -0.211942
  H      -3.256348     -0.316059      0.352009
  H      -3.728608     -1.179788      2.542173
  H      -1.479968     -0.227451      2.093696
  H      -1.609133     -1.287239      3.510123
  H      -0.526007     -3.436410      3.614910
  H       1.327739     -4.887953      2.836257
  H       3.444669     -4.073984     -0.140245
  H       2.377278     -5.471063     -0.076262
  H       4.319683     -3.368268      2.404358
  H       5.730960     -4.361504      4.188124
  H       5.867959     -6.834845      4.445072
  H       4.585030     -8.308485      2.895377
  H       3.167784     -7.309155      1.115047
  H       1.798051     -2.401941     -0.638828
  H      -0.054082     -0.959029      0.133650
  H      -7.084627     -5.108955      6.156658
  H      -8.598530     -4.267583      5.737100
  H      -8.145279     -5.742384      4.866089
  H      -6.695192     -3.031139      4.826896
  H      -7.252382     -2.965030      2.419671
  H      -8.261715     -4.416724      2.590245
  H     -10.508302     -4.274623      3.421990
  H     -12.400963     -2.904606      4.236225
  H     -12.068139      0.767342      5.092270
  H     -13.209988     -0.295102      4.258546
  H     -14.830186     -1.394247      5.547427
  H     -15.663441     -2.249170      7.725410
  H     -14.219237     -2.120803      9.753058
  H     -11.937442     -1.130857      9.581151
  H     -11.104380     -0.292633      7.399058
  H      -9.790807      0.496204      4.587608
  H      -7.891465     -0.875567      3.780963
  H      -4.214277     -5.566958      7.321255
  H      -2.633347     -6.363389      7.522610
  H      -3.092561     -5.036406      8.600391
  H      -3.153269     -3.436137      6.748131
  H      -0.853095     -3.073711      6.324726
  H      -1.148706     -3.557876      7.997979
  H      -0.567557     -6.106460      8.601529
  H       1.192367     -7.809288      8.316182
  H       3.370212     -8.039761      5.304973
  H       2.740989     -8.943589      6.688157
  H       4.749906     -9.723498      7.631144
  H       6.881712     -9.282190      8.821575
  H       7.739939     -6.949286      9.026444
  H       6.436202     -5.067809      8.037696
  H       4.306072     -5.513199      6.854729
  H       2.632900     -5.755793      4.820970
  H       0.884829     -4.034412      5.121505
  N      -4.298222     -2.296456      4.806152
  H      -4.486285     -1.414793      5.292008
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.304280683801
  N      -3.222918     -3.178833      2.260705
  C      -2.873637     -4.119335      1.190158
  C      -2.560284     -5.475105      1.784189
  N      -3.552479     -5.786610      2.838069
  C      -4.850310     -6.228536      2.279026
  C      -5.937384     -5.943772      3.295468
  N      -5.756711     -4.590914      3.829576
  Mo     -3.972533     -3.786610      3.970477
  N      -2.769779     -4.743030      5.198920
  C      -2.098548     -5.979963      4.774343
  C      -3.015588     -6.740115      3.838170
  H      -1.850002     -6.606517      5.641321
  H      -1.138352     -5.746479      4.286605
  H      -3.862449     -7.143987      4.408664
  H      -2.497932     -7.577463      3.339837
  H      -6.919571     -6.039362      2.807590
  H      -5.920942     -6.685182      4.114302
  H      -5.041581     -5.642278      1.369876
  H      -4.813608     -7.295857      2.001856
  H      -1.987066     -3.762359      0.646159
  H      -3.698760     -4.179695      0.457738
  H      -1.570984     -5.434076      2.257547
  H      -2.545357     -6.265851      1.015157
  C      -3.275925     -1.408811      0.468247
  C      -3.001235     -1.741805      1.934494
  C      -1.596668     -1.274439      2.407305
  C      -0.443151     -2.108681      1.922676
  C      -0.022463     -3.215928      2.672420
  C       1.016312     -4.035458      2.236524
  C       1.686375     -3.768272      1.035426
  C       2.810516     -4.660826      0.547616
  C       3.651268     -5.275961      1.643254
  C       4.384404     -4.461981      2.521408
  C       5.173531     -5.023128      3.525245
  C       5.246514     -6.412369      3.669372
  C       4.517488     -7.231494      2.806321
  C       3.723386     -6.664648      1.804161
  C       1.281402     -2.651108      0.292477
  C       0.233340     -1.835897      0.725503
  C      -7.743256     -4.825502      5.326508
  C      -7.003328     -3.951101      4.315476
  C      -7.891893     -3.527036      3.119784
  C      -9.060722     -2.681825      3.554471
  C     -10.345386     -3.229577      3.682915
  C     -11.412933     -2.458067      4.136540
  C     -11.234107     -1.109136      4.474529
  C     -12.394215     -0.285347      4.990803
  C     -12.914269     -0.786163      6.322448
  C     -14.191764     -1.347396      6.434186
  C     -14.659719     -1.824863      7.661882
  C     -13.852346     -1.745465      8.797373
  C     -12.574692     -1.185741      8.697413
  C     -12.110873     -0.713168      7.470027
  C      -9.954001     -0.558697      4.338134
  C      -8.883555     -1.332711      3.885744
  C      -3.165667     -5.396496      7.563537
  C      -2.569886     -4.349116      6.618264
  C      -1.114787     -3.932818      6.968372
  C      -0.020144     -4.964402      6.852716
  C       0.104411     -6.029808      7.758525
  C       1.102170     -6.992155      7.600722
  C       2.013749     -6.925335      6.537801
  C       3.102656     -7.956373      6.382002
  C       4.380810     -7.648574      7.144736
  C       5.139506     -8.697688      7.681197
  C       6.348408     -8.448921      8.334458
  C       6.817949     -7.140107      8.464293
  C       6.066274     -6.085814      7.940121
  C       4.857782     -6.338360      7.288069
  C       1.912822     -5.843921      5.653209
  C       0.921481     -4.876944      5.819137
  H      -4.272193     -1.757541      0.162226
  H      -2.530389     -1.836733     -0.214820
  H      -3.248787     -0.317355      0.346281
  H      -3.724896     -1.178796      2.537498
  H      -1.475800     -0.226841      2.090297
  H      -1.607231     -1.284529      3.508178
  H      -0.521959     -3.431261      3.619470
  H       1.333400     -4.884001      2.846034
  H       3.454452     -4.074907     -0.128179
  H       2.384621     -5.470594     -0.068772
  H       4.333793     -3.375794      2.413502
  H       5.738798     -4.376078      4.198524
  H       5.861983     -6.849639      4.456766
  H       4.569118     -8.317156      2.909218
  H       3.157773     -7.310834      1.128120
  H       1.804524     -2.406875     -0.635330
  H      -0.049030     -0.963014      0.132016
  H      -7.077464     -5.109238      6.153904
  H      -8.592033     -4.265846      5.740786
  H      -8.143870     -5.740517      4.866919
  H      -6.694059     -3.029157      4.823451
  H      -7.255438     -2.965910      2.417437
  H      -8.262625     -4.418793      2.590986
  H     -10.508550     -4.278535      3.423262
  H     -12.402598     -2.910064      4.236175
  H     -12.073788      0.763705      5.087052
  H     -13.215014     -0.302236      4.256981
  H     -14.829946     -1.406777      5.549089
  H     -15.659831     -2.256821      7.730208
  H     -14.216533     -2.114363      9.757588
  H     -11.938867     -1.115193      9.582033
  H     -11.109192     -0.281945      7.397099
  H      -9.795911      0.493691      4.585839
  H      -7.895189     -0.876546      3.780207
  H      -4.223083     -5.566387      7.316036
  H      -2.641701     -6.360463      7.524512
  H      -3.107507     -5.033571      8.599399
  H      -3.161066     -3.433905      6.747305
  H      -0.859464     -3.070535      6.333092
  H      -1.159766     -3.558013      8.004636
  H      -0.579254     -6.106032      8.606301
  H       1.180503     -7.809749      8.321586
  H       3.351860     -8.048194      5.311166
  H       2.732279     -8.940929      6.705536
  H       4.776368     -9.724035      7.584563
  H       6.922888     -9.280386      8.746923
  H       7.760746     -6.942377      8.976841
  H       6.420993     -5.058369      8.042283
  H       4.276767     -5.505962      6.887080
  H       2.627774     -5.752858      4.831396
  H       0.879216     -4.031245      5.130633
  N      -4.298433     -2.292708      4.800908
  H      -4.486963     -1.410359      5.285333
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.304295660393
  N      -3.217388     -3.178914      2.266661
  C      -2.862984     -4.120338      1.198528
  C      -2.551166     -5.475292      1.795052
  N      -3.547498     -5.786905      2.844867
  C      -4.843362     -6.229083      2.281673
  C      -5.933866     -5.944414      3.294611
  N      -5.755018     -4.591631      3.829410
  Mo     -3.971742     -3.785897      3.974394
  N      -2.774681     -4.743029      5.208047
  C      -2.101409     -5.979880      4.786850
  C      -3.014392     -6.740355      3.846947
  H      -1.856849     -6.606137      5.655145
  H      -1.139349     -5.746582      4.302776
  H      -3.863247     -7.144931      4.413916
  H      -2.494263     -7.577334      3.350530
  H      -6.914081     -6.039534      2.802685
  H      -5.920757     -6.685931      4.113389
  H      -5.031956     -5.643524      1.371514
  H      -4.805636     -7.296541      2.005063
  H      -1.974559     -3.763153      0.657776
  H      -3.685319     -4.181968      0.463049
  H      -1.563893     -5.432748      2.272660
  H      -2.531622     -6.266557      1.026630
  C      -3.267778     -1.411124      0.472200
  C      -2.996357     -1.742093      1.939391
  C      -1.593560     -1.272626      2.415865
  C      -0.437649     -2.105927      1.935628
  C      -0.016560     -3.210801      2.688394
  C       1.025639     -4.028802      2.257072
  C       1.698165     -3.762258      1.057452
  C       2.826561     -4.651345      0.572422
  C       3.653131     -5.283204      1.669024
  C       4.400267     -4.485435      2.549919
  C       5.176457     -5.063817      3.554259
  C       5.222450     -6.454248      3.695780
  C       4.478458     -7.257651      2.830459
  C       3.697342     -6.673553      1.828138
  C       1.291916     -2.647801      0.310764
  C       0.241049     -1.834261      0.739249
  C      -7.739941     -4.827686      5.328076
  C      -7.002845     -3.953620      4.314857
  C      -7.893247     -3.534258      3.118858
  C      -9.063080     -2.689255      3.550886
  C     -10.347080     -3.238212      3.680741
  C     -11.416374     -2.465923      4.129035
  C     -11.239990     -1.115007      4.460272
  C     -12.401957     -0.289389      4.969288
  C     -12.922329     -0.780389      6.304414
  C     -14.197131     -1.347286      6.418696
  C     -14.665225     -1.815817      7.649737
  C     -13.860725     -1.721765      8.786165
  C     -12.585838     -1.156278      8.683693
  C     -12.121847     -0.692580      7.452930
  C      -9.960243     -0.563758      4.323609
  C      -8.888135     -1.338462      3.876485
  C      -3.182313     -5.398356      7.570281
  C      -2.582906     -4.349785      6.628771
  C      -1.129944     -3.932777      6.986998
  C      -0.034550     -4.963987      6.874608
  C       0.089283     -6.027801      7.782156
  C       1.086929     -6.990830      7.626099
  C       1.998529     -6.926314      6.563306
  C       3.084165     -7.959605      6.406540
  C       4.385775     -7.639158      7.123963
  C       5.203992     -8.686843      7.568844
  C       6.437051     -8.429549      8.170898
  C       6.872147     -7.113302      8.341653
  C       6.061179     -6.061214      7.910456
  C       4.828453     -6.322421      7.308388
  C       1.898728     -5.845715      5.677243
  C       0.908002     -4.878131      5.841548
  H      -4.263635     -1.759672      0.164588
  H      -2.521357     -1.840860     -0.208767
  H      -3.239378     -0.319924      0.348261
  H      -3.722089     -1.179723      2.540474
  H      -1.473305     -0.225286      2.097744
  H      -1.607593     -1.281464      3.516657
  H      -0.518738     -3.425350      3.634274
  H       1.342456     -4.875637      2.868967
  H       3.479643     -4.058880     -0.088543
  H       2.404816     -5.452060     -0.058609
  H       4.371339     -3.398265      2.443727
  H       5.752630     -4.429305      4.230220
  H       5.829256     -6.904052      4.482747
  H       4.508956     -8.344321      2.931218
  H       3.120302     -7.307369      1.150032
  H       1.817038     -2.404173     -0.616095
  H      -0.041682     -0.963104      0.143390
  H      -7.071133     -5.112922      6.152567
  H      -8.586188     -4.267044      5.746269
  H      -8.143908     -5.741854      4.869592
  H      -6.695431     -3.029714      4.820316
  H      -7.257888     -2.974464      2.414430
  H      -8.263121     -4.428156      2.593232
  H     -10.508676     -4.288657      3.426159
  H     -12.405495     -2.918990      4.229356
  H     -12.083234      0.760865      5.057848
  H     -13.222066     -0.313109      4.234923
  H     -14.833108     -1.418141      5.532850
  H     -15.663249     -2.252282      7.719922
  H     -14.225152     -2.083543      9.748993
  H     -11.952130     -1.073938      9.568816
  H     -11.122292     -0.256701      7.378497
  H      -9.803719      0.489987      4.566500
  H      -7.900240     -0.881459      3.770095
  H      -4.237360     -5.572210      7.315521
  H      -2.654335     -6.360340      7.536231
  H      -3.133167     -5.034360      8.606271
  H      -3.175766     -3.435286      6.755133
  H      -0.871893     -3.069419      6.354322
  H      -1.179912     -3.559971      8.023722
  H      -0.594891     -6.102452      8.629674
  H       1.164801     -7.807727      8.347786
  H       3.306562     -8.078842      5.332180
  H       2.721528     -8.936027      6.762133
  H       4.867953     -9.719039      7.440855
  H       7.057622     -9.260241      8.511974
  H       7.834161     -6.909100      8.814417
  H       6.388118     -5.028439      8.046020
  H       4.202624     -5.490882      6.979905
  H       2.614815     -5.755925      4.856287
  H       0.865850     -4.033506      5.151745
  N      -4.301446     -2.291223      4.801998
  H      -4.491702     -1.408283      5.284661
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.304179511405
  N      -3.216839     -3.182173      2.282110
  C      -2.870610     -4.120766      1.208972
  C      -2.564645     -5.479329      1.800406
  N      -3.562586     -5.788655      2.849640
  C      -4.858493     -6.223161      2.280206
  C      -5.952000     -5.932908      3.287678
  N      -5.769299     -4.581116      3.823876
  Mo     -3.981294     -3.790068      3.985743
  N      -2.789477     -4.752133      5.219411
  C      -2.120111     -5.990627      4.795157
  C      -3.034307     -6.745717      3.851373
  H      -1.879011     -6.620083      5.662096
  H      -1.155720     -5.758811      4.315090
  H      -3.885842     -7.148086      4.416161
  H      -2.516481     -7.583826      3.354675
  H      -6.931919     -6.025166      2.794398
  H      -5.943684     -6.674382      4.106611
  H      -5.039911     -5.633644      1.371274
  H      -4.824812     -7.290039      2.001407
  H      -1.981376     -3.766173      0.667517
  H      -3.694076     -4.175222      0.474414
  H      -1.577097     -5.445080      2.277282
  H      -2.551443     -6.267909      1.029150
  C      -3.242596     -1.402070      0.499233
  C      -2.975267     -1.746102      1.964353
  C      -1.564909     -1.301215      2.439688
  C      -0.418376     -2.144896      1.951669
  C       0.006061     -3.250648      2.702364
  C       1.043039     -4.071204      2.263074
  C       1.702834     -3.810876      1.054432
  C       2.822830     -4.706051      0.559115
  C       3.653225     -5.339189      1.651324
  C       4.412799     -4.532335      2.514926
  C       5.197006     -5.099479      3.518208
  C       5.238609     -6.489441      3.677593
  C       4.484592     -7.299741      2.829013
  C       3.694482     -6.726196      1.826332
  C       1.292575     -2.696972      0.309915
  C       0.251003     -1.876731      0.749799
  C      -7.783036     -4.815009      5.283670
  C      -7.017204     -3.934839      4.296304
  C      -7.881345     -3.484865      3.092174
  C      -9.048881     -2.637096      3.526686
  C     -10.337452     -3.179120      3.640677
  C     -11.401316     -2.409861      4.106057
  C     -11.214676     -1.069252      4.471566
  C     -12.369862     -0.250318      5.007123
  C     -12.900583     -0.786201      6.320875
  C     -14.180912     -1.345327      6.408066
  C     -14.658620     -1.856509      7.618292
  C     -13.858341     -1.813117      8.760755
  C     -12.578050     -1.255617      8.685474
  C     -12.104652     -0.749037      7.475430
  C      -9.931735     -0.522964      4.345546
  C      -8.864915     -1.294636      3.880269
  C      -3.186216     -5.405486      7.585525
  C      -2.594642     -4.356293      6.639221
  C      -1.143711     -3.932570      6.994483
  C      -0.050415     -4.965305      6.890643
  C       0.070434     -6.019773      7.808620
  C       1.066246     -6.986475      7.662685
  C       1.975537     -6.936554      6.597197
  C       3.064435     -7.966869      6.452682
  C       4.375740     -7.601321      7.128184
  C       5.274758     -8.617004      7.484762
  C       6.512065     -8.312386      8.054360
  C       6.870780     -6.980724      8.281306
  C       5.979393     -5.962637      7.937300
  C       4.742389     -6.271024      7.366049
  C       1.876893     -5.865863      5.698808
  C       0.889093     -4.894035      5.853430
  H      -4.242811     -1.736634      0.190302
  H      -2.501051     -1.836277     -0.184259
  H      -3.201523     -0.310444      0.383314
  H      -3.691505     -1.174238      2.568040
  H      -1.429466     -0.253512      2.129031
  H      -1.576394     -1.316553      3.540769
  H      -0.484895     -3.463112      3.654192
  H       1.367688     -4.916106      2.874338
  H       3.473773     -4.109882     -0.101012
  H       2.397757     -5.502501     -0.074093
  H       4.388476     -3.446622      2.392946
  H       5.784421     -4.458615      4.178060
  H       5.848432     -6.933459      4.465844
  H       4.514747     -8.385105      2.943011
  H       3.111519     -7.366349      1.159234
  H       1.806995     -2.458714     -0.624193
  H      -0.035437     -1.006111      0.154969
  H      -7.137711     -5.107135      6.124044
  H      -8.640377     -4.257553      5.682579
  H      -8.173623     -5.725097      4.806768
  H      -6.708313     -3.022646      4.822148
  H      -7.229915     -2.916386      2.410035
  H      -8.251612     -4.363941      2.541598
  H     -10.505916     -4.221943      3.360628
  H     -12.393975     -2.857144      4.195266
  H     -12.040144      0.792329      5.135234
  H     -13.186978     -0.238270      4.268793
  H     -14.813618     -1.376383      5.517678
  H     -15.660661     -2.286589      7.667760
  H     -14.229736     -2.209039      9.707370
  H     -11.948054     -1.213800      9.576049
  H     -11.101251     -0.319290      7.420817
  H      -9.768357      0.523626      4.613438
  H      -7.873365     -0.843065      3.785565
  H      -4.242595     -5.579456      7.336887
  H      -2.658605     -6.367581      7.547372
  H      -3.129821     -5.041234      8.620872
  H      -3.189477     -3.443218      6.765525
  H      -0.886961     -3.072972      6.355865
  H      -1.196789     -3.552447      8.028368
  H      -0.615514     -6.085141      8.655791
  H       1.140973     -7.796257      8.392758
  H       3.260746     -8.122850      5.378550
  H       2.721802     -8.936037      6.848448
  H       5.000720     -9.660781      7.309594
  H       7.197465     -9.117825      8.324430
  H       7.836400     -6.739538      8.728448
  H       6.246525     -4.919184      8.115770
  H       4.054246     -5.466542      7.101516
  H       2.592122     -5.787481      4.875610
  H       0.852296     -4.053525      5.158175
  N      -4.303172     -2.296400      4.817784
  H      -4.487335     -1.412596      5.301228
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.304348147811
  N      -3.217096     -3.189092      2.270805
  C      -2.862108     -4.131026      1.203360
  C      -2.554848     -5.486584      1.800916
  N      -3.554912     -5.795346      2.847968
  C      -4.850342     -6.232543      2.279729
  C      -5.943913     -5.944433      3.288300
  N      -5.762032     -4.593314      3.826189
  Mo     -3.976665     -3.793862      3.977194
  N      -2.786420     -4.754378      5.214558
  C      -2.115184     -5.992986      4.794771
  C      -3.027331     -6.750656      3.851419
  H      -1.875546     -6.620352      5.663580
  H      -1.150663     -5.762017      4.314491
  H      -3.879045     -7.153314      4.415551
  H      -2.507875     -7.588731      3.356240
  H      -6.922765     -6.035287      2.792690
  H      -5.936897     -6.687110      4.106127
  H      -5.033456     -5.645266      1.369622
  H      -4.815211     -7.299818      2.002265
  H      -1.971234     -3.775726      0.665254
  H      -3.682129     -4.190659      0.465243
  H      -1.568826     -5.446480      2.281185
  H      -2.535407     -6.278005      1.032651
  C      -3.256688     -1.420187      0.476890
  C      -2.989994     -1.752881      1.944624
  C      -1.586116     -1.290081      2.423376
  C      -0.431880     -2.127287      1.944935
  C      -0.012472     -3.232479      2.698328
  C       1.030517     -4.050645      2.268738
  C       1.703603     -3.785664      1.069108
  C       2.833708     -4.673982      0.585872
  C       3.660118     -5.302271      1.684447
  C       4.409751     -4.498382      2.557966
  C       5.188259     -5.069449      3.564469
  C       5.234018     -6.459189      3.716081
  C       4.487735     -7.268069      2.858226
  C       3.704091     -6.691083      1.853377
  C       1.297919     -2.671911      0.321044
  C       0.247961     -1.856809      0.748967
  C      -7.757369     -4.829570      5.311154
  C      -7.009133     -3.952024      4.308726
  C      -7.890230     -3.518364      3.111103
  C      -9.056534     -2.669279      3.545307
  C     -10.344976     -3.210328      3.663604
  C     -11.410578     -2.435386      4.116068
  C     -11.225776     -1.089815      4.463733
  C     -12.383525     -0.261682      4.978940
  C     -12.911642     -0.766086      6.305970
  C     -14.181270     -1.347540      6.404005
  C     -14.655351     -1.831022      7.626920
  C     -13.862219     -1.737405      8.771364
  C     -12.592838     -1.157012      8.685246
  C     -12.122845     -0.678301      7.462506
  C      -9.941693     -0.546027      4.337820
  C      -8.873414     -1.323259      3.885906
  C      -3.198939     -5.409966      7.576449
  C      -2.598993     -4.360640      6.635904
  C      -1.148475     -3.940257      6.998904
  C      -0.051566     -4.969665      6.889382
  C       0.072436     -6.031802      7.798473
  C       1.071640     -6.993884      7.644776
  C       1.983103     -6.930469      6.581980
  C       3.071048     -7.960248      6.425674
  C       4.385629     -7.617238      7.107349
  C       5.274832     -8.648462      7.443099
  C       6.517982     -8.367638      8.011847
  C       6.892686     -7.044346      8.259578
  C       6.011083     -6.010632      7.937795
  C       4.768120     -6.295314      7.367099
  C       1.883183     -5.850896      5.694455
  C       0.891526     -4.884209      5.856566
  H      -4.253548     -1.764060      0.167285
  H      -2.510800     -1.853183     -0.202570
  H      -3.223116     -0.329087      0.353517
  H      -3.714515     -1.187003      2.543908
  H      -1.460519     -0.243140      2.106032
  H      -1.602164     -1.299136      3.524250
  H      -0.515128     -3.447039      3.643792
  H       1.347370     -4.896519      2.882240
  H       3.486719     -4.078369     -0.072392
  H       2.415707     -5.474889     -0.047087
  H       4.381610     -3.411998      2.443501
  H       5.766767     -4.430299      4.233917
  H       5.842051     -6.903917      4.505020
  H       4.518894     -8.354005      2.966424
  H       3.126347     -7.329549      1.180218
  H       1.823014     -2.429958     -0.606232
  H      -0.034208     -0.986100      0.152198
  H      -7.094634     -5.127299      6.136062
  H      -8.601368     -4.266738      5.730811
  H      -8.165813     -5.736383      4.842444
  H      -6.699890     -3.033600      4.823100
  H      -7.248370     -2.956672      2.414218
  H      -8.263407     -4.405625      2.576323
  H     -10.513004     -4.256594      3.396340
  H     -12.403289     -2.882391      4.207148
  H     -12.057161      0.784824      5.081473
  H     -13.201018     -0.270857      4.241257
  H     -14.808624     -1.417662      5.511993
  H     -15.649256     -2.278576      7.684656
  H     -14.231368     -2.110917      9.727898
  H     -11.968402     -1.074641      9.576920
  H     -11.127895     -0.230159      7.400607
  H      -9.778741      0.503797      4.593092
  H      -7.881862     -0.872222      3.788496
  H      -4.252708     -5.586130      7.318190
  H      -2.668916     -6.370891      7.544687
  H      -3.153837     -5.044980      8.612225
  H      -3.193514     -3.446987      6.760178
  H      -0.890310     -3.076148      6.367212
  H      -1.202808     -3.567719      8.035506
  H      -0.612473     -6.105972      8.645518
  H       1.149527     -7.809743      8.367647
  H       3.272066     -8.100101      5.349702
  H       2.721704     -8.933343      6.804463
  H       4.987249     -9.686005      7.253627
  H       7.194738     -9.185396      8.266298
  H       7.863109     -6.821911      8.706131
  H       6.290445     -4.973570      8.133628
  H       4.088017     -5.477689      7.122664
  H       2.601430     -5.760635      4.875303
  H       0.850339     -4.039567      5.166725
  N      -4.303016     -2.297874      4.803756
  H      -4.489730     -1.413188      5.284587
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.304443284821
  N      -3.214981     -3.200589      2.268289
  C      -2.854793     -4.145429      1.205162
  C      -2.551643     -5.499653      1.807797
  N      -3.556743     -5.804565      2.851021
  C      -4.851178     -6.239094      2.278512
  C      -5.948034     -5.947978      3.282815
  N      -5.764339     -4.597977      3.822625
  Mo     -3.978460     -3.800207      3.974660
  N      -2.796011     -4.761922      5.218706
  C      -2.125479     -6.002554      4.803900
  C      -3.035266     -6.759752      3.857753
  H      -1.891621     -6.629099      5.674818
  H      -1.158395     -5.774554      4.327405
  H      -3.889986     -7.160289      4.418831
  H      -2.515317     -7.599307      3.365602
  H      -6.924927     -6.035128      2.782564
  H      -5.947271     -6.691227      4.100184
  H      -5.029652     -5.652153      1.367295
  H      -4.817515     -7.306636      2.001886
  H      -1.960713     -3.791943      0.671176
  H      -3.670744     -4.206257      0.462671
  H      -1.567748     -5.458856      2.292544
  H      -2.529062     -6.293158      1.041747
  C      -3.249690     -1.437544      0.468353
  C      -2.988228     -1.765261      1.938144
  C      -1.586553     -1.299990      2.420889
  C      -0.429877     -2.138371      1.950698
  C      -0.013616     -3.241217      2.708991
  C       1.033199     -4.059007      2.287674
  C       1.712933     -3.796006      1.091629
  C       2.849461     -4.681549      0.618164
  C       3.670392     -5.304844      1.723642
  C       4.416661     -4.497016      2.596190
  C       5.190772     -5.063320      3.608902
  C       5.235634     -6.452191      3.767682
  C       4.492049     -7.265056      2.911100
  C       3.712678     -6.692860      1.900231
  C       1.309316     -2.685252      0.337686
  C       0.255803     -1.870633      0.757272
  C      -7.760229     -4.834271      5.307058
  C      -7.010651     -3.955991      4.306269
  C      -7.891495     -3.519427      3.109760
  C      -9.055004     -2.667028      3.545062
  C     -10.346345     -3.202280      3.657017
  C     -11.410052     -2.423611      4.107816
  C     -11.220264     -1.080056      4.460264
  C     -12.375918     -0.246992      4.972717
  C     -12.906524     -0.748056      6.299907
  C     -14.165721     -1.352803      6.392290
  C     -14.640468     -1.835736      7.615116
  C     -13.858620     -1.718173      8.765129
  C     -12.600047     -1.113959      8.684751
  C     -12.129252     -0.635853      7.462021
  C      -9.932900     -0.542263      4.341669
  C      -8.866690     -1.323123      3.891334
  C      -3.223604     -5.417580      7.578053
  C      -2.618004     -4.368109      6.641293
  C      -1.170106     -3.947157      7.013916
  C      -0.071532     -4.974976      6.905902
  C       0.051208     -6.038795      7.812901
  C       1.051813     -6.999814      7.659260
  C       1.965697     -6.933066      6.599086
  C       3.053722     -7.961162      6.439520
  C       4.386059     -7.605301      7.079217
  C       5.336566     -8.617202      7.282149
  C       6.596438     -8.324150      7.804609
  C       6.927760     -7.008134      8.140342
  C       5.985774     -5.995653      7.952117
  C       4.725375     -6.292395      7.426150
  C       1.867749     -5.850726      5.714353
  C       0.874773     -4.885663      5.876087
  H      -4.245893     -1.781447      0.156620
  H      -2.502205     -1.873813     -0.207214
  H      -3.214479     -0.346945      0.341087
  H      -3.715538     -1.198294      2.532951
  H      -1.460113     -0.254277      2.099855
  H      -1.607391     -1.304811      3.521697
  H      -0.521683     -3.454282      3.651913
  H       1.347133     -4.902618      2.905723
  H       3.505309     -4.084117     -0.035525
  H       2.438712     -5.484509     -0.016964
  H       4.389473     -3.411176      2.476320
  H       5.766188     -4.421031      4.277979
  H       5.840692     -6.892862      4.561084
  H       4.522294     -8.350485      3.024787
  H       3.137209     -7.334518      1.228150
  H       1.839416     -2.445119     -0.587225
  H      -0.024202     -1.001912      0.156589
  H      -7.095285     -5.143243      6.126090
  H      -8.596939     -4.267325      5.735731
  H      -8.179247     -5.734360      4.834639
  H      -6.700314     -3.038740      4.822014
  H      -7.248831     -2.959310      2.412319
  H      -8.267883     -4.405413      2.575108
  H     -10.518507     -4.246874      3.385870
  H     -12.405134     -2.866417      4.193352
  H     -12.045881      0.798360      5.074149
  H     -13.192496     -0.255042      4.234065
  H     -14.784620     -1.441231      5.495996
  H     -15.626306     -2.301302      7.668534
  H     -14.228592     -2.090966      9.721625
  H     -11.984774     -1.012045      9.580760
  H     -11.142935     -0.168389      7.404922
  H      -9.765758      0.505918      4.600944
  H      -7.872678     -0.876405      3.799121
  H      -4.274540     -5.597239      7.310787
  H      -2.690376     -6.376904      7.552956
  H      -3.189027     -5.050560      8.613532
  H      -3.213729     -3.454718      6.761557
  H      -0.909507     -3.080551      6.386682
  H      -1.230117     -3.578429      8.051555
  H      -0.635344     -6.115221      8.658397
  H       1.128701     -7.817525      8.380113
  H       3.230741     -8.121753      5.361963
  H       2.715357     -8.928956      6.841724
  H       5.083776     -9.648923      7.023501
  H       7.320950     -9.126709      7.954478
  H       7.911775     -6.776385      8.550950
  H       6.230706     -4.965377      8.217454
  H       3.999298     -5.490288      7.285452
  H       2.590175     -5.756513      4.899304
  H       0.834246     -4.039528      5.188082
  N      -4.304525     -2.301236      4.796117
  H      -4.489642     -1.414167      5.273148
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.304460974357
  N      -3.217192     -3.207607      2.259548
  C      -2.855687     -4.157412      1.201408
  C      -2.553202     -5.508779      1.810771
  N      -3.558521     -5.808324      2.855355
  C      -4.853588     -6.244331      2.285498
  C      -5.949571     -5.949063      3.289602
  N      -5.764278     -4.597665      3.825171
  Mo     -3.978340     -3.798853      3.969874
  N      -2.795538     -4.755861      5.217373
  C      -2.126879     -5.999354      4.808255
  C      -3.037971     -6.759675      3.866064
  H      -1.893655     -6.622133      5.682052
  H      -1.159760     -5.775029      4.330191
  H      -3.892930     -7.156615      4.429291
  H      -2.519250     -7.602099      3.377461
  H      -6.926654     -6.036409      2.789761
  H      -5.949560     -6.689819      4.109267
  H      -5.032310     -5.660928      1.372040
  H      -4.820735     -7.312972      2.012992
  H      -1.961046     -3.806377      0.666763
  H      -3.670856     -4.221701      0.458309
  H      -1.569397     -5.465612      2.295580
  H      -2.530507     -6.306136      1.048743
  C      -3.252756     -1.453767      0.450539
  C      -2.991941     -1.773798      1.922165
  C      -1.591470     -1.303822      2.404321
  C      -0.432929     -2.142251      1.939216
  C      -0.016993     -3.241822      2.702450
  C       1.032531     -4.058968      2.287110
  C       1.716452     -3.797785      1.093007
  C       2.858321     -4.681300      0.629133
  C       3.684559     -5.284272      1.742122
  C       4.413297     -4.459748      2.613731
  C       5.191261     -5.008061      3.633401
  C       5.257993     -6.395002      3.799930
  C       4.531748     -7.224588      2.944411
  C       3.748243     -6.670567      1.926733
  C       1.312848     -2.690619      0.333889
  C       0.255693     -1.877300      0.746898
  C      -7.756764     -4.830411      5.314796
  C      -7.009330     -3.954495      4.310519
  C      -7.893009     -3.521224      3.115003
  C      -9.056668     -2.668947      3.550052
  C     -10.348248     -3.203860      3.660032
  C     -11.412478     -2.424986      4.109425
  C     -11.222909     -1.081556      4.462394
  C     -12.378998     -0.247749      4.973036
  C     -12.908201     -0.746137      6.301710
  C     -14.157204     -1.371995      6.392759
  C     -14.629391     -1.853816      7.616974
  C     -13.855317     -1.713899      8.769772
  C     -12.607216     -1.088226      8.690788
  C     -12.138848     -0.611293      7.466625
  C      -9.935081     -0.544268      4.346310
  C      -8.868431     -1.325311      3.897488
  C      -3.224626     -5.400331      7.579379
  C      -2.616404     -4.356439      6.638135
  C      -1.166863     -3.938400      7.008221
  C      -0.071047     -4.969296      6.899471
  C       0.048083     -6.034945      7.804781
  C       1.044335     -7.000080      7.648649
  C       1.958182     -6.935009      6.588420
  C       3.039662     -7.969451      6.424188
  C       4.374336     -7.627619      7.066717
  C       5.322469     -8.645480      7.249433
  C       6.585484     -8.364894      7.770921
  C       6.922595     -7.055531      8.126017
  C       5.983057     -6.037232      7.958624
  C       4.719047     -6.321647      7.434269
  C       1.865424     -5.849806      5.706603
  C       0.875986     -4.881370      5.870098
  H      -4.248371     -1.800190      0.139685
  H      -2.504355     -1.892555     -0.222379
  H      -3.218577     -0.363775      0.317916
  H      -3.720728     -1.205206      2.513545
  H      -1.466574     -0.259403      2.078508
  H      -1.613387     -1.303592      3.505057
  H      -0.527353     -3.452422      3.644794
  H       1.345943     -4.899662      2.909214
  H       3.509414     -4.088491     -0.033448
  H       2.452478     -5.495797      0.005594
  H       4.368757     -3.375131      2.488158
  H       5.752438     -4.352858      4.302101
  H       5.865994     -6.821643      4.598670
  H       4.578335     -8.308779      3.064623
  H       3.185643     -7.325103      1.256171
  H       1.846245     -2.451802     -0.589481
  H      -0.023740     -1.010805      0.142737
  H      -7.088746     -5.142052      6.130380
  H      -8.589060     -4.260317      5.747919
  H      -8.181798     -5.728872      4.844449
  H      -6.697720     -3.036173      4.823481
  H      -7.252103     -2.962409      2.414816
  H      -8.269556     -4.408868      2.583365
  H     -10.520281     -4.248407      3.388595
  H     -12.407745     -2.867726      4.193205
  H     -12.049365      0.797904      5.071966
  H     -13.195851     -0.258236      4.234788
  H     -14.770356     -1.477626      5.494365
  H     -15.607348     -2.335824      7.669357
  H     -14.223526     -2.085597      9.727369
  H     -11.998344     -0.968344      9.588946
  H     -11.160771     -0.126639      7.410801
  H      -9.767941      0.503750      4.606251
  H      -7.874172     -0.878784      3.806991
  H      -4.276045     -5.578717      7.313029
  H      -2.693651     -6.361016      7.558719
  H      -3.189229     -5.028740      8.613219
  H      -3.209877     -3.441106      6.754888
  H      -0.904845     -3.073311      6.379553
  H      -1.224295     -3.568281      8.045507
  H      -0.638568     -6.110309      8.650247
  H       1.117733     -7.819864      8.367500
  H       3.217040     -8.125034      5.345851
  H       2.694071     -8.936763      6.821027
  H       5.065644     -9.671825      6.974386
  H       7.308242     -9.171938      7.904421
  H       7.909216     -6.833625      8.535832
  H       6.232514     -5.012123      8.239305
  H       3.994950     -5.515221      7.309200
  H       2.588365     -5.756534      4.891925
  H       0.837733     -4.034462      5.182857
  N      -4.302937     -2.295682      4.784341
  H      -4.486381     -1.405828      5.256812
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.304462870638
  N      -3.219761     -3.210819      2.273559
  C      -2.860723     -4.161532      1.215531
  C      -2.557255     -5.512441      1.825618
  N      -3.560067     -5.810433      2.873251
  C      -4.855867     -6.248484      2.306695
  C      -5.949984     -5.952019      3.312261
  N      -5.765028     -4.598861      3.843643
  Mo     -3.979040     -3.799660      3.985692
  N      -2.791819     -4.752941      5.231777
  C      -2.123742     -5.996909      4.822827
  C      -3.037021     -6.759422      3.884803
  H      -1.887052     -6.617852      5.697056
  H      -1.158267     -5.772711      4.341502
  H      -3.890575     -7.154926      4.451139
  H      -2.519417     -7.603015      3.396996
  H      -6.928163     -6.042000      2.815167
  H      -5.947124     -6.690497      4.133992
  H      -5.036328     -5.666440      1.392681
  H      -4.822882     -7.317563      2.035923
  H      -1.967172     -3.811131      0.678661
  H      -3.677418     -4.226523      0.474130
  H      -1.572236     -5.469344      2.307803
  H      -2.537342     -6.310783      1.064602
  C      -3.258286     -1.458706      0.463022
  C      -2.994767     -1.777323      1.934554
  C      -1.593540     -1.306542      2.413480
  C      -0.435634     -2.144030      1.944914
  C      -0.017929     -3.244266      2.706506
  C       1.029814     -4.061544      2.287604
  C       1.711227     -3.799401      1.091911
  C       2.850855     -4.684360      0.625599
  C       3.690385     -5.271685      1.737296
  C       4.412262     -4.433402      2.601804
  C       5.202481     -4.966694      3.619758
  C       5.288996     -6.351978      3.791619
  C       4.569815     -7.194879      2.943546
  C       3.773574     -6.656071      1.927419
  C       1.306563     -2.691218      0.335305
  C       0.250444     -1.877953      0.751669
  C      -7.762752     -4.824295      5.327720
  C      -7.010821     -3.952754      4.322948
  C      -7.889554     -3.523007      3.122342
  C      -9.055250     -2.669558      3.549708
  C     -10.347326     -3.204213      3.654880
  C     -11.413431     -2.424376      4.097971
  C     -11.225263     -1.080249      4.449195
  C     -12.383822     -0.246017      4.953626
  C     -12.918948     -0.743587      6.280281
  C     -14.169391     -1.367239      6.366532
  C     -14.647344     -1.847713      7.589053
  C     -13.877737     -1.708455      8.744926
  C     -12.628184     -1.085087      8.670703
  C     -12.154044     -0.609563      7.448264
  C      -9.937025     -0.543115      4.337427
  C      -8.868448     -1.325166      3.894914
  C      -3.211144     -5.393325      7.596408
  C      -2.606943     -4.350907      6.650987
  C      -1.155329     -3.933509      7.014666
  C      -0.061657     -4.966367      6.903008
  C       0.054948     -6.034305      7.805856
  C       1.046217     -7.003847      7.645112
  C       1.957792     -6.940442      6.582914
  C       3.031894     -7.981706      6.410962
  C       4.370530     -7.646832      7.048498
  C       5.309230     -8.671750      7.238880
  C       6.575385     -8.398667      7.756680
  C       6.925395     -7.089469      8.099212
  C       5.995053     -6.063873      7.925171
  C       4.727654     -6.340988      7.405029
  C       1.869670     -5.851528      5.705269
  C       0.884582     -4.879434      5.872685
  H      -4.253879     -1.806726      0.153930
  H      -2.510066     -1.896558     -0.210729
  H      -3.226128     -0.368689      0.330017
  H      -3.722683     -1.207950      2.526287
  H      -1.469920     -0.261918      2.087838
  H      -1.612394     -1.306561      3.514276
  H      -0.525472     -3.455197      3.650328
  H       1.344910     -4.903024      2.907740
  H       3.492869     -4.097475     -0.051078
  H       2.441824     -5.507708      0.015943
  H       4.352694     -3.350094      2.471338
  H       5.758846     -4.301152      4.282275
  H       5.906144     -6.767943      4.588910
  H       4.631697     -8.277760      3.068494
  H       3.216431     -7.321097      1.262589
  H       1.837861     -2.451455     -0.589021
  H      -0.030242     -1.010924      0.148862
  H      -7.099641     -5.128721      6.149987
  H      -8.599712     -4.253731      5.751055
  H      -8.181720     -5.727079      4.860239
  H      -6.699893     -3.033204      4.834117
  H      -7.245554     -2.966461      2.423164
  H      -8.263506     -4.412301      2.591711
  H     -10.518023     -4.249210      3.384339
  H     -12.409226     -2.866564      4.178150
  H     -12.055020      0.799845      5.053088
  H     -13.197406     -0.257332      4.211794
  H     -14.779132     -1.472178      5.465745
  H     -15.626291     -2.328094      7.637694
  H     -14.250392     -2.079083      9.701214
  H     -12.022936     -0.966041      9.571422
  H     -11.174914     -0.126657      7.395881
  H      -9.771229      0.505548      4.595615
  H      -7.873820     -0.878871      3.807488
  H      -4.264184     -5.570774      7.335890
  H      -2.681520     -6.354714      7.573545
  H      -3.169533     -5.020818      8.629671
  H      -3.199830     -3.435382      6.769083
  H      -0.894750     -3.069204      6.384340
  H      -1.208739     -3.562540      8.051859
  H      -0.631370     -6.109537      8.651614
  H       1.116021     -7.826585      8.360961
  H       3.203427     -8.136010      5.331797
  H       2.683155     -8.946797      6.810388
  H       5.043446     -9.697486      6.970490
  H       7.291479     -9.210855      7.894975
  H       7.914888     -6.873232      8.505107
  H       6.254612     -5.038675      8.196211
  H       4.010882     -5.529179      7.271561
  H       2.591202     -5.759542      4.889115
  H       0.849042     -4.030516      5.187780
  N      -4.303055     -2.295944      4.799322
  H      -4.486942     -1.406081      5.271608
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.304487113061
  N      -3.227567     -3.230990      2.279567
  C      -2.871355     -4.181538      1.220592
  C      -2.573904     -5.534667      1.828972
  N      -3.576852     -5.829488      2.877365
  C      -4.875292     -6.261718      2.312333
  C      -5.966836     -5.962861      3.320019
  N      -5.775202     -4.611727      3.854233
  Mo     -3.986256     -3.818727      3.992447
  N      -2.801040     -4.778389      5.235943
  C      -2.137903     -6.023966      4.823749
  C      -3.056094     -6.781804      3.886909
  H      -1.901180     -6.647050      5.696383
  H      -1.172995     -5.802242      4.340123
  H      -3.910191     -7.174251      4.454476
  H      -2.542798     -7.626978      3.397207
  H      -6.945739     -6.046986      2.823413
  H      -5.966869     -6.703145      4.140135
  H      -5.054376     -5.677505      1.399383
  H      -4.847078     -7.330530      2.039841
  H      -1.975865     -3.833951      0.685187
  H      -3.687629     -4.242272      0.478297
  H      -1.588468     -5.496157      2.310661
  H      -2.558239     -6.332513      1.067392
  C      -3.264587     -1.479612      0.468022
  C      -3.003814     -1.797323      1.940292
  C      -1.604540     -1.323439      2.422364
  C      -0.444663     -2.158778      1.955299
  C      -0.036436     -3.266438      2.711122
  C       1.009402     -4.085589      2.292126
  C       1.702219     -3.815429      1.104669
  C       2.841676     -4.702441      0.643333
  C       3.702734     -5.253255      1.758360
  C       4.407018     -4.387738      2.610148
  C       5.212667     -4.889996      3.632031
  C       5.332489     -6.270264      3.820815
  C       4.632947     -7.140415      2.983850
  C       3.821027     -6.633157      1.964054
  C       1.308726     -2.698498      0.355250
  C       0.251295     -1.885545      0.769480
  C      -7.776818     -4.828610      5.335391
  C      -7.017787     -3.959611      4.333981
  C      -7.892263     -3.522654      3.132949
  C      -9.053370     -2.661923      3.557905
  C     -10.351071     -3.185148      3.648590
  C     -11.414073     -2.397624      4.085770
  C     -11.216950     -1.056918      4.445012
  C     -12.372770     -0.213899      4.941587
  C     -12.917457     -0.707250      6.265808
  C     -14.157454     -1.352890      6.341367
  C     -14.642262     -1.831746      7.561794
  C     -13.890322     -1.668624      8.726181
  C     -12.651586     -1.022912      8.662608
  C     -12.170358     -0.549289      7.442211
  C      -9.922614     -0.531476      4.348813
  C      -8.857226     -1.321309      3.912744
  C      -3.216666     -5.426190      7.599278
  C      -2.613438     -4.381198      6.656098
  C      -1.160788     -3.964300      7.018261
  C      -0.063135     -4.992194      6.896177
  C       0.059325     -6.068835      7.788032
  C       1.057646     -7.030003      7.618923
  C       1.970829     -6.948865      6.559470
  C       3.053983     -7.979261      6.377132
  C       4.390307     -7.641557      7.018951
  C       5.345495     -8.657459      7.172377
  C       6.610125     -8.381761      7.691863
  C       6.942287     -7.078838      8.074038
  C       5.996149     -6.062480      7.936993
  C       4.730066     -6.342294      7.414542
  C       1.876885     -5.851331      5.693438
  C       0.885006     -4.887861      5.869179
  H      -4.258697     -1.829685      0.156548
  H      -2.513886     -1.915686     -0.204103
  H      -3.234554     -0.389497      0.335089
  H      -3.734451     -1.229344      2.530022
  H      -1.482320     -0.278296      2.097893
  H      -1.625530     -1.324659      3.523068
  H      -0.551574     -3.482547      3.649680
  H       1.314496     -4.934362      2.907026
  H       3.468664     -4.130117     -0.059442
  H       2.430590     -5.545702      0.062646
  H       4.319890     -3.307802      2.468097
  H       5.754228     -4.203282      4.285203
  H       5.960331     -6.662594      4.621638
  H       4.720776     -8.219846      3.121648
  H       3.277441     -7.319556      1.309784
  H       1.848444     -2.452443     -0.562531
  H      -0.021779     -1.012822      0.171384
  H      -7.116022     -5.143231      6.155743
  H      -8.607635     -4.251443      5.761979
  H      -8.205368     -5.725221      4.864503
  H      -6.701842     -3.043370      4.847875
  H      -7.243376     -2.970443      2.434743
  H      -8.270925     -4.409358      2.601552
  H     -10.528798     -4.227166      3.371140
  H     -12.414603     -2.831069      4.154137
  H     -12.037550      0.829715      5.042057
  H     -13.182439     -0.221140      4.195579
  H     -14.753915     -1.475886      5.433967
  H     -15.613090     -2.329052      7.602197
  H     -14.268781     -2.037407      9.680893
  H     -12.060721     -0.884520      9.570086
  H     -11.199999     -0.048123      7.398285
  H      -9.749590      0.514402      4.613501
  H      -7.857845     -0.883625      3.836649
  H      -4.270423     -5.602126      7.340528
  H      -2.688043     -6.387899      7.572256
  H      -3.172680     -5.056929      8.633639
  H      -3.206353     -3.466256      6.778568
  H      -0.904144     -3.095165      6.393080
  H      -1.211407     -3.600165      8.058053
  H      -0.626210     -6.156491      8.633095
  H       1.132614     -7.858993      8.326969
  H       3.229130     -8.118737      5.296603
  H       2.712057     -8.951069      6.765763
  H       5.093798     -9.678236      6.873245
  H       7.339172     -9.186816      7.801168
  H       7.930720     -6.860763      8.481581
  H       6.241979     -5.042400      8.238284
  H       4.000939     -5.537506      7.307954
  H       2.601672     -5.743487      4.882248
  H       0.845253     -4.032125      5.193239
  N      -4.303719     -2.314847      4.808581
  H      -4.483829     -1.425062      5.282470
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.304513747710
  N      -3.226835     -3.217479      2.290375
  C      -2.871175     -4.163875      1.227494
  C      -2.568386     -5.518055      1.830955
  N      -3.568936     -5.819251      2.879852
  C      -4.865910     -6.255580      2.314367
  C      -5.957897     -5.961987      3.323045
  N      -5.772281     -4.609467      3.856268
  Mo     -3.985415     -3.812699      4.000760
  N      -2.796081     -4.770684      5.241457
  C      -2.128156     -6.012514      4.825445
  C      -3.043563     -6.771729      3.886992
  H      -1.887967     -6.636921      5.696188
  H      -1.164248     -5.785389      4.342115
  H      -3.896008     -7.168646      4.454007
  H      -2.527297     -7.613831      3.395231
  H      -6.937200     -6.051980      2.828362
  H      -5.952369     -6.701872      4.143460
  H      -5.047788     -5.670347      1.402652
  H      -4.833594     -7.323812      2.040145
  H      -1.977841     -3.812390      0.690956
  H      -3.689001     -4.224504      0.486980
  H      -1.582167     -5.478600      2.310855
  H      -2.552129     -6.313240      1.066595
  C      -3.266401     -1.458790      0.486211
  C      -3.002945     -1.782498      1.956760
  C      -1.601972     -1.311941      2.436686
  C      -0.444208     -2.148501      1.966067
  C      -0.031990     -3.254541      2.722166
  C       1.012414     -4.074040      2.299857
  C       1.697666     -3.807663      1.107257
  C       2.832413     -4.697111      0.638701
  C       3.681866     -5.274510      1.748660
  C       4.394051     -4.428755      2.613867
  C       5.192042     -4.953908      3.630122
  C       5.295661     -6.338149      3.800233
  C       4.587386     -7.188529      2.950427
  C       3.783723     -6.658112      1.935730
  C       1.300003     -2.692533      0.357267
  C       0.245735     -1.877833      0.776067
  C      -7.779158     -4.828774      5.329099
  C      -7.018531     -3.959420      4.329088
  C      -7.889423     -3.526141      3.124116
  C      -9.053337     -2.667174      3.544969
  C     -10.348202     -3.195979      3.645015
  C     -11.412715     -2.410779      4.082395
  C     -11.220223     -1.066800      4.432007
  C     -12.377765     -0.227302      4.929944
  C     -12.918900     -0.720079      6.255981
  C     -14.173271     -1.335967      6.340336
  C     -14.656481     -1.812284      7.562477
  C     -13.888275     -1.676484      8.719674
  C     -12.634759     -1.060827      8.647258
  C     -12.155344     -0.589651      7.425286
  C      -9.929214     -0.535425      4.325034
  C      -8.862066     -1.323114      3.889122
  C      -3.208747     -5.420809      7.604565
  C      -2.606707     -4.374733      6.661714
  C      -1.154234     -3.957365      7.022796
  C      -0.057375     -4.986340      6.904708
  C       0.064452     -6.059281      7.801033
  C       1.061845     -7.022087      7.635705
  C       1.974670     -6.946492      6.575545
  C       3.057594     -7.977685      6.398104
  C       4.398333     -7.632625      7.027291
  C       5.354057     -8.647316      7.187095
  C       6.621983     -8.366067      7.695604
  C       6.956821     -7.058870      8.060926
  C       6.010308     -6.043795      7.916889
  C       4.741234     -6.329035      7.404897
  C       1.880025     -5.853492      5.703644
  C       0.889351     -4.888114      5.875883
  H      -4.260919     -1.807981      0.175048
  H      -2.516515     -1.891737     -0.188833
  H      -3.237150     -0.368103      0.357816
  H      -3.731664     -1.215728      2.550032
  H      -1.478732     -0.266483      2.113601
  H      -1.620507     -1.314732      3.537498
  H      -0.542172     -3.469060      3.663675
  H       1.322075     -4.921093      2.915104
  H       3.468644     -4.117605     -0.049836
  H       2.418088     -5.525969      0.039961
  H       4.319935     -3.346072      2.486058
  H       5.740144     -4.282491      4.293613
  H       5.917102     -6.748085      4.597305
  H       4.662586     -8.270734      3.073455
  H       3.234182     -7.329113      1.270637
  H       1.834107     -2.449056     -0.564463
  H      -0.030449     -1.006421      0.177498
  H      -7.123729     -5.130552      6.158431
  H      -8.620477     -4.257448      5.742747
  H      -8.193020     -5.733152      4.860150
  H      -6.707030     -3.041359      4.842617
  H      -7.239614     -2.973252      2.427407
  H      -8.264805     -4.414224      2.592475
  H     -10.522046     -4.240737      3.375565
  H     -12.410811     -2.848375      4.159331
  H     -12.046308      0.817862      5.027849
  H     -13.188838     -0.238364      4.185409
  H     -14.781850     -1.438214      5.438445
  H     -15.638428     -2.286645      7.609714
  H     -14.265066     -2.043717      9.675651
  H     -12.030746     -0.944633      9.549175
  H     -11.173158     -0.112836      7.374054
  H      -9.760030      0.512940      4.582242
  H      -7.865030     -0.881432      3.805796
  H      -4.262903     -5.595751      7.346924
  H      -2.680781     -6.382824      7.575210
  H      -3.162927     -5.053091      8.639365
  H      -3.199583     -3.459914      6.785459
  H      -0.897123     -3.090397      6.394745
  H      -1.205317     -3.589755      8.061335
  H      -0.620830     -6.142717      8.646755
  H       1.136266     -7.847827      8.347588
  H       3.225128     -8.129125      5.317843
  H       2.719391     -8.945917      6.798743
  H       5.099680     -9.671781      6.902819
  H       7.351004     -9.170312      7.810683
  H       7.947442     -6.836437      8.460726
  H       6.258037     -5.020449      8.205353
  H       4.011765     -5.525330      7.294466
  H       2.602819     -5.751326      4.889959
  H       0.850324     -4.035289      5.196180
  N      -4.308250     -2.312766      4.821798
  H      -4.492840     -1.425754      5.299154
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.304523784114
  N      -3.231319     -3.214997      2.297603
  C      -2.877154     -4.159741      1.232803
  C      -2.571606     -5.514391      1.833924
  N      -3.569913     -5.818076      2.884256
  C      -4.866937     -6.256291      2.320143
  C      -5.957855     -5.964631      3.330525
  N      -5.774060     -4.611343      3.862715
  Mo     -3.987809     -3.813284      4.007888
  N      -2.794712     -4.770169      5.245858
  C      -2.125810     -6.010794      4.827637
  C      -3.041517     -6.770539      3.889957
  H      -1.882902     -6.635595      5.697363
  H      -1.162944     -5.781813      4.342993
  H      -3.892708     -7.168734      4.457996
  H      -2.525040     -7.611718      3.396901
  H      -6.937913     -6.057271      2.837896
  H      -5.948955     -6.704096      4.151250
  H      -5.051080     -5.670899      1.408982
  H      -4.833190     -7.324359      2.045481
  H      -1.985126     -3.806851      0.694940
  H      -3.696332     -4.220222      0.493811
  H      -1.584477     -5.474594      2.311895
  H      -2.556253     -6.308557      1.068492
  C      -3.272362     -1.452433      0.497125
  C      -3.006952     -1.779509      1.966649
  C      -1.604601     -1.311240      2.444593
  C      -0.448989     -2.149697      1.971973
  C      -0.036063     -3.255351      2.728510
  C       1.006613     -4.076217      2.304799
  C       1.688522     -3.812718      1.109563
  C       2.820436     -4.704647      0.639631
  C       3.675861     -5.276455      1.747934
  C       4.382290     -4.425951      2.613128
  C       5.187872     -4.945835      3.626096
  C       5.304610     -6.329444      3.793219
  C       4.601483     -7.184556      2.943872
  C       3.790624     -6.659412      1.932136
  C       1.290123     -2.698242      0.359110
  C       0.238238     -1.881359      0.779948
  C      -7.785379     -4.829582      5.329377
  C      -7.021582     -3.960696      4.331323
  C      -7.888758     -3.527520      3.123647
  C      -9.053394     -2.667932      3.541067
  C     -10.348126     -3.197054      3.641747
  C     -11.413066     -2.411333      4.077049
  C     -11.221151     -1.066570      4.424039
  C     -12.379205     -0.226929      4.920329
  C     -12.921530     -0.718639      6.246360
  C     -14.181047     -1.323631      6.332155
  C     -14.665642     -1.798574      7.554318
  C     -13.893600     -1.672367      8.710012
  C     -12.634854     -1.067585      8.636160
  C     -12.154149     -0.597707      7.414230
  C      -9.930398     -0.534806      4.316113
  C      -8.862812     -1.322986      3.882092
  C      -3.199785     -5.417127      7.610967
  C      -2.599474     -4.372926      6.664836
  C      -1.145526     -3.956316      7.019977
  C      -0.049568     -4.986209      6.901888
  C       0.072045     -6.058927      7.798494
  C       1.068959     -7.022222      7.633345
  C       1.981415     -6.947687      6.572793
  C       3.063581     -7.979452      6.395096
  C       4.404313     -7.637038      7.025600
  C       5.360197     -8.652394      7.180681
  C       6.628225     -8.373189      7.690130
  C       6.962834     -7.067494      8.061251
  C       6.015989     -6.051988      7.921905
  C       4.747003     -6.335129      7.408731
  C       1.886731     -5.855137      5.700227
  C       0.896495     -4.889190      5.872317
  H      -4.267231     -1.800947      0.186339
  H      -2.523145     -1.883644     -0.179764
  H      -3.243450     -0.361437      0.371291
  H      -3.734130     -1.213086      2.562146
  H      -1.480506     -0.265930      2.121386
  H      -1.621147     -1.314144      3.545462
  H      -0.543789     -3.468003      3.671730
  H       1.317627     -4.922343      2.920838
  H       3.453134     -4.129030     -0.055490
  H       2.403223     -5.536553      0.047243
  H       4.297943     -3.343728      2.487791
  H       5.731631     -4.270719      4.289392
  H       5.932015     -6.735212      4.587739
  H       4.686570     -8.266303      3.064596
  H       3.245670     -7.334067      1.266988
  H       1.821880     -2.456682     -0.564463
  H      -0.038382     -1.010365      0.180977
  H      -7.134327     -5.125988      6.164013
  H      -8.631699     -4.260194      5.735419
  H      -8.192464     -5.737134      4.860757
  H      -6.711285     -3.042551      4.845517
  H      -7.236911     -2.975148      2.428477
  H      -8.263029     -4.415752      2.591313
  H     -10.521366     -4.242464      3.374462
  H     -12.411035     -2.849067      4.154782
  H     -12.048145      0.818444      5.017653
  H     -13.189592     -0.238759      4.175028
  H     -14.792401     -1.418674      5.431367
  H     -15.651544     -2.264555      7.602666
  H     -14.271343     -2.038718      9.665954
  H     -12.027772     -0.959137      9.536980
  H     -11.167811     -0.129704      7.361652
  H      -9.761738      0.514142      4.571264
  H      -7.865880     -0.881150      3.798371
  H      -4.255597     -5.589061      7.358244
  H      -2.674933     -6.380819      7.579207
  H      -3.147920     -5.049373      8.645461
  H      -3.190714     -3.457127      6.789575
  H      -0.889568     -3.091577      6.388365
  H      -1.193142     -3.585267      8.057484
  H      -0.612851     -6.141765      8.644595
  H       1.143059     -7.847571      8.345720
  H       3.231629     -8.129438      5.314614
  H       2.724508     -8.948234      6.793741
  H       5.105647     -9.675806      6.892572
  H       7.357351     -9.177820      7.801716
  H       7.953453     -6.846582      8.461885
  H       6.263421     -5.029952      8.215235
  H       4.016957     -5.531237      7.303072
  H       2.608765     -5.753921      4.885724
  H       0.857646     -4.036874      5.191854
  N      -4.311873     -2.315108      4.831560
  H      -4.498026     -1.429441      5.310813
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.304530621407
  N      -3.233477     -3.215612      2.299917
  C      -2.880534     -4.158989      1.233471
  C      -2.574833     -5.514608      1.832304
  N      -3.572526     -5.819763      2.882802
  C      -4.869711     -6.257579      2.318720
  C      -5.960199     -5.967136      3.329930
  N      -5.776572     -4.614161      3.863015
  Mo     -3.990224     -3.816323      4.009150
  N      -2.796680     -4.774754      5.245562
  C      -2.127590     -6.014645      4.825548
  C      -3.043385     -6.773384      3.887074
  H      -1.884269     -6.640512      5.694422
  H      -1.164820     -5.784814      4.341053
  H      -3.894323     -7.172442      4.454902
  H      -2.526988     -7.613832      3.392732
  H      -6.940513     -6.059903      2.837823
  H      -5.950372     -6.707203      4.150074
  H      -5.054426     -5.671270      1.408262
  H      -4.835885     -7.325348      2.042902
  H      -1.988764     -3.805701      0.695413
  H      -3.700374     -4.218110      0.495126
  H      -1.587338     -5.475781      2.309598
  H      -2.560192     -6.307558      1.065588
  C      -3.273463     -1.449959      0.502343
  C      -3.008073     -1.779749      1.971245
  C      -1.605083     -1.313520      2.449434
  C      -0.451105     -2.153635      1.975985
  C      -0.040505     -3.260476      2.732244
  C       1.000277     -4.083394      2.308399
  C       1.682596     -3.821111      1.113077
  C       2.812304     -4.715979      0.644472
  C       3.674348     -5.277721      1.753038
  C       4.371008     -4.419669      2.618497
  C       5.184108     -4.930866      3.629984
  C       5.317937     -6.313092      3.795507
  C       4.624098     -7.175840      2.946100
  C       3.805926     -6.659442      1.935856
  C       1.286793     -2.705542      0.363025
  C       0.236642     -1.886347      0.784145
  C      -7.788528     -4.832297      5.328745
  C      -7.024253     -3.963378      4.331095
  C      -7.890865     -3.529935      3.123126
  C      -9.054774     -2.669148      3.539933
  C     -10.350140     -3.196840      3.640192
  C     -11.414481     -2.409737      4.074463
  C     -11.221286     -1.065043      4.420988
  C     -12.378685     -0.224204      4.916388
  C     -12.920187     -0.712834      6.243996
  C     -14.185137     -1.305616      6.334224
  C     -14.669514     -1.777012      7.557872
  C     -13.891710     -1.659542      8.710587
  C     -12.627366     -1.067078      8.632277
  C     -12.146954     -0.600695      7.408912
  C      -9.929879     -0.534744      4.313624
  C      -8.862932     -1.324242      3.880446
  C      -3.199922     -5.424833      7.609825
  C      -2.600307     -4.379222      6.664793
  C      -1.146387     -3.962619      7.019323
  C      -0.049118     -4.990911      6.899171
  C       0.071987     -6.067416      7.791257
  C       1.070982     -7.028240      7.624426
  C       1.986037     -6.947562      6.566536
  C       3.070575     -7.976276      6.387141
  C       4.409359     -7.633624      7.021230
  C       5.366681     -8.647973      7.174490
  C       6.633129     -8.368411      7.687662
  C       6.964677     -7.063392      8.064105
  C       6.016188     -6.049124      7.926610
  C       4.748846     -6.332606      7.409621
  C       1.891769     -5.851273      5.698602
  C       0.899335     -4.887855      5.872352
  H      -4.268575     -1.797235      0.190951
  H      -2.524550     -1.880472     -0.175344
  H      -3.243814     -0.358774      0.378355
  H      -3.734575     -1.213679      2.567890
  H      -1.479942     -0.268139      2.126902
  H      -1.621324     -1.317207      3.550307
  H      -0.548721     -3.471970      3.675442
  H       1.309726     -4.930082      2.924549
  H       3.440714     -4.146734     -0.059764
  H       2.392351     -5.553718      0.062348
  H       4.273025     -3.338420      2.494741
  H       5.720175     -4.249772      4.293416
  H       5.951142     -6.712092      4.588833
  H       4.722034     -8.256606      3.065880
  H       3.268353     -7.339996      1.270707
  H       1.819157     -2.464842     -0.560408
  H      -0.037903     -1.014482      0.185493
  H      -7.138904     -5.125969      6.165427
  H      -8.637082     -4.264058      5.731761
  H      -8.192542     -5.741446      4.860623
  H      -6.713878     -3.045377      4.845507
  H      -7.238464     -2.978390      2.427835
  H      -8.265730     -4.418159      2.591104
  H     -10.524368     -4.242162      3.373213
  H     -12.413000     -2.846297      4.151807
  H     -12.047480      0.821399      5.011249
  H     -13.189706     -0.237448      4.171813
  H     -14.800780     -1.394093      5.435696
  H     -15.659652     -2.233553      7.609627
  H     -14.269176     -2.023281      9.667635
  H     -12.015565     -0.965708      9.530726
  H     -11.156143     -0.142664      7.352812
  H      -9.760216      0.514135      4.568387
  H      -7.865488     -0.883492      3.797134
  H      -4.256165     -5.595615      7.358179
  H      -2.675850     -6.388911      7.575453
  H      -3.146388     -5.059162      8.644979
  H      -3.191470     -3.463567      6.791148
  H      -0.891467     -3.096729      6.388830
  H      -1.193485     -3.593040      8.057406
  H      -0.614956     -6.155327      8.635201
  H       1.144536     -7.856708      8.333236
  H       3.241155     -8.121606      5.306402
  H       2.732766     -8.947540      6.781009
  H       5.114415     -9.670857      6.882496
  H       7.363468     -9.172144      7.797764
  H       7.954146     -6.842089      8.467339
  H       6.261103     -5.027722      8.224245
  H       4.017463     -5.529569      7.306189
  H       2.615704     -5.745188      4.886342
  H       0.860643     -4.032753      5.195391
  N      -4.314818     -2.319625      4.835307
  H      -4.502634     -1.435548      5.316842
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.304533846590
  N      -3.235178     -3.219178      2.296834
  C      -2.882718     -4.162768      1.230331
  C      -2.577709     -5.518552      1.829016
  N      -3.575791     -5.823551      2.879191
  C      -4.873058     -6.260600      2.314779
  C      -5.963720     -5.969595      3.325671
  N      -5.779395     -4.616954      3.859238
  Mo     -3.992653     -3.819925      4.005621
  N      -2.800105     -4.779430      5.242207
  C      -2.131374     -6.019504      4.822295
  C      -3.047159     -6.777645      3.883255
  H      -1.888997     -6.645674      5.691196
  H      -1.168142     -5.790148      4.338481
  H      -3.898340     -7.176727      4.450713
  H      -2.530912     -7.618038      3.388679
  H      -6.943907     -6.061516      2.833120
  H      -5.954678     -6.709922      4.145599
  H      -5.057306     -5.674278      1.404242
  H      -4.839726     -7.328381      2.038958
  H      -1.990816     -3.810008      0.692162
  H      -3.702753     -4.221366      0.492165
  H      -1.590333     -5.480159      2.306573
  H      -2.562989     -6.311306      1.062085
  C      -3.273426     -1.453443      0.499221
  C      -3.008904     -1.783445      1.968168
  C      -1.605949     -1.317800      2.447373
  C      -0.452082     -2.158211      1.974338
  C      -0.043340     -3.265852      2.730544
  C       0.997365     -4.089213      2.307835
  C       1.681942     -3.826355      1.113874
  C       2.812468     -4.721567      0.648398
  C       3.679405     -5.272113      1.758992
  C       4.366475     -4.405489      2.623439
  C       5.183956     -4.906632      3.636507
  C       5.331664     -6.287103      3.804689
  C       4.647479     -7.158435      2.956135
  C       3.825017     -6.652136      1.944361
  C       1.288063     -2.710139      0.363883
  C       0.237537     -1.890592      0.783753
  C      -7.790131     -4.835120      5.326690
  C      -7.026626     -3.966131      4.328518
  C      -7.894204     -3.532284      3.121389
  C      -9.056783     -2.670285      3.539414
  C     -10.352810     -3.196269      3.640138
  C     -11.415869     -2.407945      4.075394
  C     -11.220661     -1.063728      4.422567
  C     -12.376458     -0.221705      4.919409
  C     -12.915215     -0.707856      6.249116
  C     -14.183609     -1.292356      6.344515
  C     -14.666065     -1.760689      7.570098
  C     -13.882809     -1.648462      8.719626
  C     -12.614884     -1.064415      8.636134
  C     -12.136437     -0.601039      7.410849
  C      -9.928583     -0.535122      4.314738
  C      -8.862958     -1.325798      3.880486
  C      -3.203804     -5.429309      7.606499
  C      -2.603676     -4.383923      6.661502
  C      -1.149771     -3.967376      7.015886
  C      -0.051583     -4.994620      6.894395
  C       0.069440     -6.073571      7.783533
  C       1.069799     -7.032686      7.615367
  C       1.986558     -6.947776      6.559191
  C       3.072662     -7.974500      6.378779
  C       4.408433     -7.633683      7.019817
  C       5.366877     -8.647292      7.170787
  C       6.631035     -8.368408      7.690001
  C       6.959107     -7.064910      8.074663
  C       6.009282     -6.051546      7.939601
  C       4.744162     -6.334321      7.416760
  C       1.892460     -5.848972      5.694501
  C       0.898432     -4.887366      5.869440
  H      -4.268642     -1.799965      0.187316
  H      -2.524548     -1.884609     -0.178109
  H      -3.242800     -0.362303      0.375151
  H      -3.735406     -1.217161      2.564617
  H      -1.480474     -0.272290      2.125408
  H      -1.622860     -1.321968      3.548219
  H      -0.553312     -3.477405      3.672782
  H       1.305181     -4.936349      2.924168
  H       3.437189     -4.156581     -0.062506
  H       2.393015     -5.565504      0.074951
  H       4.257135     -3.325516      2.498126
  H       5.712224     -4.218803      4.299244
  H       5.967998     -6.678205      4.599444
  H       4.755904     -8.237928      3.078302
  H       3.294787     -7.339321      1.280118
  H       1.822158     -2.469244     -0.558491
  H      -0.035448     -1.018132      0.185261
  H      -7.139910     -5.128814      6.162897
  H      -8.638443     -4.266964      5.730354
  H      -8.194485     -5.744229      4.858792
  H      -6.715614     -3.048281      4.842787
  H      -7.242086     -2.981355      2.425345
  H      -8.270373     -4.420277      2.589911
  H     -10.528652     -4.241196      3.372669
  H     -12.414946     -2.843196      4.152960
  H     -12.044581      0.823934      5.011905
  H     -13.189263     -0.235621      4.176810
  H     -14.803413     -1.376817      5.448467
  H     -15.658932     -2.210794      7.625834
  H     -14.258710     -2.009913      9.678155
  H     -11.998606     -0.967304      9.531991
  H     -11.142769     -0.149762      7.350771
  H      -9.757347      0.513403      4.569900
  H      -7.864998     -0.886298      3.796746
  H      -4.260360     -5.598891      7.355332
  H      -2.680862     -6.393946      7.571420
  H      -3.149325     -5.064237      8.641816
  H      -3.194506     -3.468049      6.787788
  H      -0.895409     -3.100813      6.386077
  H      -1.196534     -3.598576      8.054288
  H      -0.618642     -6.164855      8.626170
  H       1.143260     -7.863251      8.321738
  H       3.247632     -8.114199      5.297958
  H       2.734309     -8.948396      6.765768
  H       5.117414     -9.668899      6.872114
  H       7.362353     -9.171529      7.798099
  H       7.946825     -6.844124      8.482431
  H       6.251454     -5.031380      8.243671
  H       4.011852     -5.531842      7.315593
  H       2.617603     -5.739466      4.883760
  H       0.859572     -4.030414      5.194838
  N      -4.316994     -2.323293      4.831999
  H      -4.505614     -1.439793      5.314281
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.304536423228
  N      -3.236368     -3.222237      2.292398
  C      -2.883391     -4.166074      1.226157
  C      -2.578805     -5.521821      1.825049
  N      -3.577620     -5.827052      2.874454
  C      -4.874604     -6.263839      2.309346
  C      -5.965813     -5.972687      3.319630
  N      -5.781509     -4.620253      3.853565
  Mo     -3.994741     -3.823212      4.000555
  N      -2.803333     -4.783363      5.237770
  C      -2.134395     -6.023425      4.818384
  C      -3.049556     -6.781360      3.878524
  H      -1.893255     -6.649761      5.687520
  H      -1.170576     -5.794335      4.335625
  H      -3.900999     -7.180837      4.445309
  H      -2.532877     -7.621481      3.383929
  H      -6.945698     -6.064197      2.826393
  H      -5.957453     -6.713220      4.139410
  H      -5.058310     -5.677574      1.398665
  H      -4.841320     -7.331629      2.033558
  H      -1.991288     -3.813486      0.688251
  H      -3.703248     -4.224642      0.487785
  H      -1.591824     -5.483342      2.303402
  H      -2.563154     -6.314435      1.057973
  C      -3.273128     -1.456903      0.494330
  C      -3.009990     -1.786584      1.963517
  C      -1.607679     -1.320499      2.444405
  C      -0.452807     -2.160009      1.972320
  C      -0.045355     -3.268418      2.728116
  C       0.996568     -4.090890      2.306867
  C       1.684204     -3.825894      1.115103
  C       2.817155     -4.719530      0.652469
  C       3.685113     -5.264460      1.765216
  C       4.365000     -4.393634      2.631076
  C       5.183042     -4.889798      3.646204
  C       5.338493     -6.269322      3.814999
  C       4.661643     -7.144860      2.964862
  C       3.838609     -6.643580      1.951131
  C       1.291416     -2.709151      0.365393
  C       0.239227     -1.890780      0.783548
  C      -7.789710     -4.839052      5.324362
  C      -7.028635     -3.970225      4.324244
  C      -7.898551     -3.538018      3.118192
  C      -9.059827     -2.674886      3.537605
  C     -10.355891     -3.200017      3.642168
  C     -11.417496     -2.410450      4.078768
  C     -11.220745     -1.065818      4.423424
  C     -12.374826     -0.222682      4.921976
  C     -12.908542     -0.704220      6.255457
  C     -14.181981     -1.276016      6.359824
  C     -14.660804     -1.738900      7.588906
  C     -13.868717     -1.633936      8.733042
  C     -12.595526     -1.062843      8.640540
  C     -12.120751     -0.604904      7.411785
  C      -9.928639     -0.538065      4.311727
  C      -8.864469     -1.329986      3.876191
  C      -3.208631     -5.433812      7.601617
  C      -2.608068     -4.388042      6.657364
  C      -1.154481     -3.971277      7.012694
  C      -0.055591     -4.997808      6.890769
  C       0.065010     -6.078349      7.778049
  C       1.066342     -7.036323      7.609383
  C       1.984661     -6.948617      6.554702
  C       3.072089     -7.973880      6.374360
  C       4.405598     -7.633703      7.020274
  C       5.365168     -8.646374      7.170170
  C       6.627548     -8.367366      7.693615
  C       6.952750     -7.064756      8.083602
  C       6.001736     -6.052384      7.949703
  C       4.738284     -6.335235      7.422733
  C       1.890928     -5.848278      5.692048
  C       0.895799     -4.887861      5.867389
  H      -4.268144     -1.803244      0.181583
  H      -2.523802     -1.888540     -0.182220
  H      -3.241998     -0.365823      0.369905
  H      -3.737142     -1.220430      2.559329
  H      -1.482492     -0.274705      2.123249
  H      -1.625924     -1.325313      3.545211
  H      -0.557618     -3.481178      3.668856
  H       1.302996     -4.938656      2.922949
  H       3.440734     -4.155200     -0.059929
  H       2.400043     -5.566593      0.081914
  H       4.249316     -3.314352      2.505617
  H       5.705449     -4.198654      4.310139
  H       5.975029     -6.656357      4.611578
  H       4.775985     -8.223661      3.087656
  H       3.313969     -7.334002      1.285786
  H       1.827652     -2.466982     -0.555405
  H      -0.032832     -1.017815      0.185371
  H      -7.137686     -5.131742      6.159536
  H      -8.637685     -4.271275      5.729282
  H      -8.194299     -5.748739      4.857742
  H      -6.717668     -3.051610      4.837133
  H      -7.247668     -2.988108      2.420181
  H      -8.276087     -4.426520      2.588616
  H     -10.532988     -4.245239      3.376685
  H     -12.416663     -2.844987      4.159324
  H     -12.043123      0.823498      5.009502
  H     -13.190617     -0.239351      4.182741
  H     -14.808516     -1.354972      5.467963
  H     -15.657667     -2.179154      7.651561
  H     -14.241676     -1.991213      9.694281
  H     -11.972042     -0.971668      9.532028
  H     -11.122852     -0.164060      7.344782
  H      -9.756243      0.510778      4.564789
  H      -7.866495     -0.891141      3.789224
  H      -4.265093     -5.603234      7.349893
  H      -2.685732     -6.398450      7.566281
  H      -3.154589     -5.069326      8.637163
  H      -3.199124     -3.472307      6.783446
  H      -0.900178     -3.104095      6.383710
  H      -1.201685     -3.603250      8.051362
  H      -0.624137     -6.171812      8.619563
  H       1.139648     -7.868208      8.314214
  H       3.250417     -8.110356      5.293646
  H       2.733363     -8.949452      6.756844
  H       5.118081     -9.667219      6.867057
  H       7.359748     -9.169831      7.800685
  H       7.939114     -6.843906      8.494594
  H       6.241705     -5.032903      8.257788
  H       4.005410     -5.533212      7.322300
  H       2.617316     -5.736420      4.882756
  H       0.857092     -4.029668      5.194378
  N      -4.319754     -2.326673      4.826793
  H      -4.510034     -1.443948      5.309843
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.304537671521
  N      -3.236731     -3.223813      2.289173
  C      -2.882841     -4.167897      1.223376
  C      -2.578350     -5.523445      1.822729
  N      -3.577817     -5.828916      2.871433
  C      -4.874376     -6.265938      2.305625
  C      -5.966187     -5.974829      3.315269
  N      -5.782369     -4.622339      3.849172
  Mo     -3.995804     -3.824854      3.996909
  N      -2.805111     -4.784864      5.234919
  C      -2.135755     -6.024923      4.816285
  C      -3.050158     -6.783057      3.875818
  H      -1.895559     -6.651179      5.685738
  H      -1.171476     -5.795954      4.334409
  H      -3.901799     -7.182875      4.442051
  H      -2.532872     -7.622989      3.381516
  H      -6.945781     -6.066472      2.821486
  H      -5.958182     -6.715322      4.135102
  H      -5.057644     -5.679830      1.394751
  H      -4.840824     -7.333762      2.029998
  H      -1.990555     -3.815227      0.685858
  H      -3.702317     -4.226814      0.484598
  H      -1.591762     -5.484612      2.301875
  H      -2.561710     -6.316098      1.055706
  C      -3.272770     -1.459184      0.490444
  C      -3.010664     -1.788199      1.959929
  C      -1.608983     -1.321324      2.441862
  C      -0.453001     -2.159855      1.970724
  C      -0.045627     -3.268304      2.726490
  C       0.997563     -4.089677      2.306219
  C       1.686791     -3.823277      1.115675
  C       2.821608     -4.715372      0.654416
  C       3.688630     -5.259282      1.768451
  C       4.365630     -4.387563      2.635736
  C       5.182414     -4.882687      3.652376
  C       5.339538     -6.262015      3.821264
  C       4.665777     -7.138400      2.969591
  C       3.843955     -6.638182      1.954342
  C       1.293947     -2.706589      0.365944
  C       0.240340     -1.889475      0.782979
  C      -7.788951     -4.842142      5.321922
  C      -7.029687     -3.973209      4.320552
  C      -7.901219     -3.542305      3.115146
  C      -9.061764     -2.678621      3.535560
  C     -10.357524     -3.203714      3.643993
  C     -11.418134     -2.413521      4.081888
  C     -11.220651     -1.068328      4.423954
  C     -12.373611     -0.224805      4.924149
  C     -12.903467     -0.703452      6.260260
  C     -14.181250     -1.264138      6.371420
  C     -14.657406     -1.723374      7.602914
  C     -13.858178     -1.625900      8.742729
  C     -12.580474     -1.066142      8.643394
  C     -12.108415     -0.611815      7.412258
  C      -9.928892     -0.540598      4.308253
  C      -8.865703     -1.333149      3.871464
  C      -3.211914     -5.434926      7.598697
  C      -2.610966     -4.389220      6.654651
  C      -1.157650     -3.972071      7.010787
  C      -0.058558     -4.998464      6.889289
  C       0.062013     -6.078935      7.776700
  C       1.063489     -7.036779      7.608227
  C       1.981987     -6.949000      6.553670
  C       3.069674     -7.974108      6.373741
  C       4.402333     -7.634188      7.021581
  C       5.362486     -8.646348      7.170937
  C       6.624094     -8.367246      7.696167
  C       6.947966     -7.065065      8.088583
  C       5.996422     -6.053144      7.955186
  C       4.733702     -6.336062      7.426426
  C       1.888301     -5.848748      5.690992
  C       0.893033     -4.888430      5.866136
  H      -4.267490     -1.805835      0.177095
  H      -2.522887     -1.890982     -0.185385
  H      -3.241708     -0.368153      0.365581
  H      -3.738471     -1.222146      2.555061
  H      -1.484190     -0.275404      2.120951
  H      -1.628214     -1.326248      3.542651
  H      -0.558999     -3.481991      3.666419
  H       1.303677     -4.937595      2.922213
  H       3.445520     -4.149877     -0.056755
  H       2.406508     -5.562895      0.083075
  H       4.248580     -3.308431      2.510293
  H       5.702475     -4.190859      4.317443
  H       5.974968     -6.648126      4.619179
  H       4.781546     -8.217038      3.092425
  H       3.321663     -7.329260      1.287827
  H       1.831221     -2.463548     -0.554022
  H      -0.031834     -1.016581      0.184748
  H      -7.135610     -5.134045      6.156354
  H      -8.636812     -4.274840      5.727743
  H      -8.193451     -5.752293      4.856098
  H      -6.719188     -3.053915      4.832495
  H      -7.251252     -2.992902      2.415882
  H      -8.279534     -4.431150      2.586769
  H     -10.535184     -4.249365      3.380592
  H     -12.417120     -2.847898      4.165584
  H     -12.042341      0.821842      5.008230
  H     -13.191692     -0.243459      4.187499
  H     -14.813206     -1.337433      5.482908
  H     -15.657678     -2.155033      7.670802
  H     -14.228940     -1.980395      9.705846
  H     -11.951178     -0.981077      9.531399
  H     -11.106883     -0.180140      7.339978
  H      -9.756017      0.508678      4.559184
  H      -7.867967     -0.894420      3.781247
  H      -4.268197     -5.604581      7.346346
  H      -2.688807     -6.399454      7.563855
  H      -3.158586     -5.070269      8.634217
  H      -3.202362     -3.473639      6.780154
  H      -0.903196     -3.104862      6.381911
  H      -1.205385     -3.604005      8.049415
  H      -0.627220     -6.172393      8.618132
  H       1.136929     -7.868606      8.313112
  H       3.249340     -8.109858      5.293156
  H       2.730498     -8.950048      6.754876
  H       5.116476     -9.666854      6.865821
  H       7.356700     -9.169411      7.802748
  H       7.933708     -6.844184      8.501051
  H       6.235392     -5.033974      8.265065
  H       4.000616     -5.534233      7.326120
  H       2.614917     -5.736708      4.881954
  H       0.854334     -4.030232      5.193138
  N      -4.321808     -2.328310      4.822679
  H      -4.513704     -1.446161      5.306142
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.304538465631
  N      -3.236776     -3.224450      2.286670
  C      -2.881796     -4.168535      1.221208
  C      -2.577319     -5.523961      1.820845
  N      -3.577338     -5.829806      2.868903
  C      -4.873488     -6.267104      2.302401
  C      -5.965806     -5.976402      3.311600
  N      -5.782584     -4.623894      3.845666
  Mo     -3.996316     -3.825750      3.994054
  N      -2.806050     -4.785509      5.232662
  C      -2.136262     -6.025504      4.814566
  C      -3.049971     -6.783816      3.873537
  H      -1.896742     -6.651730      5.684231
  H      -1.171662     -5.796495      4.333375
  H      -3.901769     -7.183970      4.439284
  H      -2.532097     -7.623552      3.379499
  H      -6.945174     -6.068252      2.817406
  H      -5.957952     -6.716967      4.131369
  H      -5.056429     -5.680916      1.391513
  H      -4.839585     -7.334892      2.026668
  H      -1.989247     -3.815577      0.684324
  H      -3.700711     -4.227772      0.481828
  H      -1.591079     -5.484820      2.300698
  H      -2.559827     -6.316598      1.053822
  C      -3.272372     -1.460085      0.487683
  C      -3.011154     -1.788776      1.957406
  C      -1.610046     -1.321202      2.440190
  C      -0.453117     -2.158902      1.969828
  C      -0.045505     -3.267325      2.725480
  C       0.998875     -4.087561      2.305823
  C       1.689067     -3.819986      1.116112
  C       2.825332     -4.710620      0.655373
  C       3.690537     -5.256085      1.770043
  C       4.366523     -4.385468      2.639295
  C       5.181519     -4.881917      3.656691
  C       5.337917     -6.261481      3.824392
  C       4.665258     -7.136732      2.970742
  C       3.845167     -6.635209      1.954696
  C       1.295828     -2.703401      0.366434
  C       0.241073     -1.887471      0.782797
  C      -7.787864     -4.844884      5.319889
  C      -7.030184     -3.975718      4.317538
  C      -7.903092     -3.546034      3.112637
  C      -9.063216     -2.682112      3.533791
  C     -10.358471     -3.207631      3.646164
  C     -11.418392     -2.417070      4.085045
  C     -11.220702     -1.071130      4.424109
  C     -12.372984     -0.227536      4.925464
  C     -12.899651     -0.703707      6.263774
  C     -14.181653     -1.253427      6.380907
  C     -14.655705     -1.709450      7.614413
  C     -13.850034     -1.619766      8.750320
  C     -12.567967     -1.071196      8.644969
  C     -12.098061     -0.620049      7.411852
  C      -9.929499     -0.542975      4.304360
  C      -8.866972     -1.335906      3.866639
  C      -3.214184     -5.435735      7.596234
  C      -2.613101     -4.389791      6.652570
  C      -1.160172     -3.972082      7.009739
  C      -0.060927     -4.998369      6.888913
  C       0.059644     -6.078351      7.776953
  C       1.061177     -7.036241      7.609053
  C       1.979647     -6.949000      6.554439
  C       3.067501     -7.974129      6.375158
  C       4.399832     -7.633858      7.023588
  C       5.360456     -8.645565      7.172846
  C       6.621665     -8.366142      7.698832
  C       6.944673     -7.064051      8.092203
  C       5.992750     -6.052493      7.958794
  C       4.730446     -6.335737      7.429219
  C       1.885949     -5.849279      5.691126
  C       0.890677     -4.888867      5.865741
  H      -4.266744     -1.807151      0.173692
  H      -2.521862     -1.891637     -0.187597
  H      -3.241661     -0.369052      0.362733
  H      -3.739609     -1.222960      2.551978
  H      -1.485537     -0.275221      2.119363
  H      -1.630058     -1.326120      3.540973
  H      -0.559461     -3.481924      3.664880
  H       1.305105     -4.935528      2.921687
  H       3.450278     -4.143163     -0.053329
  H       2.411886     -5.557146      0.081370
  H       4.250125     -3.306167      2.514721
  H       5.700802     -4.190975      4.323288
  H       5.971946     -6.648566      4.622951
  H       4.780628     -8.215529      3.092542
  H       3.323742     -7.325419      1.286608
  H       1.833762     -2.459461     -0.552913
  H      -0.031412     -1.014637      0.184616
  H      -7.133363     -5.136196      6.153629
  H      -8.635607     -4.278024      5.726573
  H      -8.192279     -5.755391      4.854677
  H      -6.720312     -3.055783      4.828712
  H      -7.253957     -2.996966      2.412340
  H      -8.281900     -4.435244      2.585256
  H     -10.536252     -4.253856      3.385146
  H     -12.417045     -2.851581      4.172001
  H     -12.042442      0.819627      5.006512
  H     -13.192932     -0.248180      4.190939
  H     -14.818480     -1.320848      5.495413
  H     -15.659267     -2.132642      7.686896
  H     -14.219028     -1.971822      9.715009
  H     -11.933439     -0.992499      9.529836
  H     -11.093017     -0.197445      7.334902
  H      -9.756577      0.506860      4.552902
  H      -7.869611     -0.897005      3.773176
  H      -4.270127     -5.606183      7.342985
  H      -2.690327     -6.399886      7.562102
  H      -3.162064     -5.070784      8.631712
  H      -3.205082     -3.474537      6.777658
  H      -0.905525     -3.104836      6.381003
  H      -1.208706     -3.604041      8.048328
  H      -0.629590     -6.171298      8.618445
  H       1.134758     -7.867623      8.314445
  H       3.247731     -8.110154      5.294721
  H       2.728136     -8.949909      6.756495
  H       5.115083     -9.666025      6.867020
  H       7.354595     -9.168024      7.805318
  H       7.930077     -6.842935      8.505361
  H       6.231074     -5.033375      8.269329
  H       3.997131     -5.534151      7.328656
  H       2.612719     -5.737539      4.882197
  H       0.852042     -4.030959      5.192369
  N      -4.323476     -2.329347      4.819557
  H      -4.517162     -1.447902      5.303588
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.304539167788
  N      -3.236559     -3.224673      2.284901
  C      -2.880783     -4.168694      1.219673
  C      -2.576417     -5.524071      1.819494
  N      -3.576803     -5.830050      2.867167
  C      -4.872705     -6.267442      2.300167
  C      -5.965327     -5.977075      3.309111
  N      -5.782443     -4.624595      3.843407
  Mo     -3.996356     -3.826029      3.992140
  N      -2.806326     -4.785557      5.231141
  C      -2.136346     -6.025568      4.813363
  C      -3.049681     -6.783971      3.872010
  H      -1.897186     -6.651758      5.683148
  H      -1.171579     -5.796549      4.332525
  H      -3.901613     -7.184215      4.437481
  H      -2.531497     -7.623661      3.378212
  H      -6.944574     -6.069008      2.814687
  H      -5.957572     -6.717739      4.128785
  H      -5.055390     -5.681059      1.389354
  H      -4.838607     -7.335172      2.024233
  H      -1.987948     -3.815530      0.683391
  H      -3.699172     -4.228096      0.479725
  H      -1.590383     -5.484836      2.299771
  H      -2.558537     -6.316730      1.052504
  C      -3.271905     -1.460475      0.485762
  C      -3.011290     -1.788940      1.955672
  C      -1.610553     -1.320881      2.438929
  C      -0.453071     -2.158181      1.969136
  C      -0.045221     -3.266488      2.724811
  C       0.999856     -4.086045      2.305491
  C       1.690452     -3.817970      1.116140
  C       2.827441     -4.707837      0.655627
  C       3.691282     -5.254683      1.770619
  C       4.366980     -4.385019      2.641095
  C       5.180730     -4.882606      3.658891
  C       5.336194     -6.262387      3.825812
  C       4.663831     -7.136659      2.970964
  C       3.844946     -6.634003      1.954461
  C       1.296918     -2.701498      0.366431
  C       0.241550     -1.886219      0.782458
  C      -7.787030     -4.846587      5.318334
  C      -7.030216     -3.977065      4.315616
  C      -7.903881     -3.547848      3.111055
  C      -9.063874     -2.684004      3.532745
  C     -10.358646     -3.210126      3.647927
  C     -11.418236     -2.419545      4.087528
  C     -11.220694     -1.073032      4.424472
  C     -12.372734     -0.229703      4.926610
  C     -12.897497     -0.704594      6.266177
  C     -14.182964     -1.245281      6.387282
  C     -14.655914     -1.699317      7.621949
  C     -13.845593     -1.616718      8.755079
  C     -12.559955     -1.077362      8.645723
  C     -12.091195     -0.628167      7.411466
  C      -9.930027     -0.544272      4.301825
  C      -8.867798     -1.337234      3.863409
  C      -3.215522     -5.435909      7.594576
  C      -2.614249     -4.389841      6.651161
  C      -1.161617     -3.971764      7.009187
  C      -0.062307     -4.998010      6.888932
  C       0.058340     -6.077394      7.777703
  C       1.059829     -7.035436      7.610370
  C       1.978140     -6.948909      6.555588
  C       3.066047     -7.974138      6.376853
  C       4.398243     -7.633452      7.025420
  C       5.359229     -8.644826      7.174574
  C       6.620239     -8.365116      7.700885
  C       6.942661     -7.063013      8.094697
  C       5.990425     -6.051733      7.961310
  C       4.728362     -6.335295      7.431386
  C       1.884414     -5.849770      5.691533
  C       0.889194     -4.889200      5.865599
  H      -4.265981     -1.807954      0.171291
  H      -2.520860     -1.891692     -0.189132
  H      -3.241631     -0.369425      0.360824
  H      -3.740227     -1.223284      2.549796
  H      -1.486141     -0.274944      2.117927
  H      -1.630991     -1.325574      3.539713
  H      -0.559337     -3.481611      3.663996
  H       1.306344     -4.933927      2.921359
  H       3.453179     -4.139122     -0.051383
  H       2.414914     -5.553437      0.079617
  H       4.251386     -3.305571      2.517040
  H       5.699852     -4.192446      4.326423
  H       5.969275     -6.650409      4.624671
  H       4.778570     -8.215605      3.092075
  H       3.323786     -7.323471      1.285409
  H       1.835140     -2.457066     -0.552617
  H      -0.031174     -1.013456      0.184280
  H      -7.131848     -5.137870      6.151553
  H      -8.634601     -4.279985      5.725728
  H      -8.191522     -5.757124      4.853257
  H      -6.720776     -3.056852      4.826561
  H      -7.255233     -2.998789      2.410309
  H      -8.282877     -4.437202      2.584040
  H     -10.536254     -4.256789      3.388566
  H     -12.416566     -2.854321      4.176839
  H     -12.042898      0.817851      5.005945
  H     -13.193789     -0.251592      4.193349
  H     -14.823300     -1.307323      5.503930
  H     -15.662167     -2.115530      7.697479
  H     -14.213617     -1.967297      9.720676
  H     -11.921659     -1.004456      9.528375
  H     -11.083296     -0.213018      7.331377
  H      -9.757336      0.505998      4.548686
  H      -7.870791     -0.898025      3.767658
  H      -4.271153     -5.607078      7.340508
  H      -2.691028     -6.399742      7.561252
  H      -3.164528     -5.070534      8.629961
  H      -3.206642     -3.474811      6.775935
  H      -0.906777     -3.104487      6.380579
  H      -1.210849     -3.603780      8.047755
  H      -0.630800     -6.169684      8.619348
  H       1.133493     -7.866306      8.316356
  H       3.246481     -8.110585      5.296533
  H       2.726619     -8.949614      6.758895
  H       5.114258     -9.665306      6.868452
  H       7.353457     -9.166739      7.807297
  H       7.927883     -6.841660      8.508167
  H       6.228289     -5.032611      8.272182
  H       3.994691     -5.534032      7.330746
  H       2.611177     -5.738553      4.882528
  H       0.850581     -4.031686      5.191716
  N      -4.324373     -2.329770      4.817523
  H      -4.519644     -1.449004      5.302155
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655513-n4K0/orca E -6457.304539389781
  N      -3.236170     -3.224679      2.283806
  C      -2.879998     -4.168672      1.218736
  C      -2.575894     -5.524059      1.818695
  N      -3.576474     -5.829863      2.866252
  C      -4.872331     -6.267118      2.299034
  C      -5.965033     -5.976866      3.307909
  N      -5.782128     -4.624472      3.842445
  Mo     -3.996057     -3.825815      3.991096
  N      -2.806201     -4.785274      5.230311
  C      -2.136284     -6.025383      4.812656
  C      -3.049589     -6.783767      3.871242
  H      -1.897220     -6.651526      5.682498
  H      -1.171482     -5.796436      4.331854
  H      -3.901642     -7.183849      4.436646
  H      -2.531418     -7.623565      3.377616
  H      -6.944248     -6.068677      2.813394
  H      -5.957402     -6.717635      4.127483
  H      -5.054844     -5.680528      1.388322
  H      -4.838259     -7.334797      2.022905
  H      -1.986884     -3.815497      0.682909
  H      -3.697994     -4.228059      0.478360
  H      -1.589923     -5.484926      2.299111
  H      -2.558057     -6.316795      1.051787
  C      -3.271278     -1.460534      0.484588
  C      -3.011020     -1.788920      1.954611
  C      -1.610446     -1.320683      2.438108
  C      -0.452801     -2.157970      1.968650
  C      -0.044915     -3.266205      2.724402
  C       1.000417     -4.085548      2.305262
  C       1.691154     -3.817434      1.116011
  C       2.828349     -4.707099      0.655622
  C       3.691487     -5.254730      1.770724
  C       4.367350     -4.385640      2.641646
  C       5.180551     -4.883903      3.659532
  C       5.335306     -6.263812      3.826106
  C       4.662731     -7.137513      2.970842
  C       3.844374     -6.634177      1.954235
  C       1.297547     -2.701034      0.366211
  C       0.242011     -1.885913      0.782094
  C      -7.786358     -4.847002      5.317744
  C      -7.029891     -3.977205      4.314975
  C      -7.903902     -3.547962      3.110660
  C      -9.063992     -2.684421      3.532678
  C     -10.358405     -3.211157      3.649246
  C     -11.418021     -2.420820      4.089177
  C     -11.220887     -1.073963      4.425042
  C     -12.373065     -0.231036      4.927414
  C     -12.897199     -0.705549      6.267397
  C     -14.184680     -1.241024      6.390244
  C     -14.657403     -1.694189      7.625320
  C     -13.844804     -1.615958      8.757127
  C     -12.557098     -1.081918      8.646010
  C     -12.088588     -0.633577      7.411352
  C      -9.930611     -0.544599      4.300999
  C      -8.868329     -1.337330      3.862266
  C      -3.216106     -5.435943      7.593571
  C      -2.614674     -4.389705      6.650423
  C      -1.162239     -3.971502      7.009092
  C      -0.062876     -4.997687      6.889073
  C       0.057798     -6.076785      7.778177
  C       1.059286     -7.034889      7.611162
  C       1.977549     -6.948684      6.556337
  C       3.065531     -7.973900      6.377893
  C       4.397659     -7.632933      7.026491
  C       5.358857     -8.644135      7.175498
  C       6.619794     -8.364257      7.701902
  C       6.941899     -7.062127      8.095921
  C       5.989455     -6.051016      7.962655
  C       4.727495     -6.334771      7.432639
  C       1.883809     -5.849820      5.691907
  C       0.888589     -4.889194      5.865668
  H      -4.265184     -1.808222      0.169820
  H      -2.519915     -1.891539     -0.190082
  H      -3.241255     -0.369469      0.359704
  H      -3.740222     -1.223315      2.548447
  H      -1.485976     -0.274825      2.116877
  H      -1.631062     -1.325125      3.538892
  H      -0.559055     -3.481505      3.663528
  H       1.307042     -4.933335      2.921206
  H       3.454512     -4.137940     -0.050667
  H       2.416118     -5.552187      0.078655
  H       4.252337     -3.306104      2.517794
  H       5.699854     -4.194218      4.327412
  H       5.968009     -6.652442      4.624970
  H       4.776919     -8.216552      3.091656
  H       3.323086     -7.323212      1.284840
  H       1.835873     -2.456457     -0.552737
  H      -0.030736     -1.013163      0.183907
  H      -7.130787     -5.138753      6.150495
  H      -8.633573     -4.280372      5.725834
  H      -8.191290     -5.757276      4.852542
  H      -6.720549     -3.056997      4.825993
  H      -7.255512     -2.998710      2.409836
  H      -8.282839     -4.437342      2.583629
  H     -10.535658     -4.258077      3.390691
  H     -12.416096     -2.855942      4.179644
  H     -12.043782      0.816758      5.006172
  H     -13.194452     -0.253530      4.194537
  H     -14.826727     -1.299729      5.507909
  H     -15.665212     -2.106370      7.702183
  H     -14.212589     -1.965911      9.723042
  H     -11.916961     -1.012584      9.527617
  H     -11.079049     -0.222713      7.329862
  H      -9.758305      0.505930      4.547022
  H      -7.871594     -0.897744      3.765426
  H      -4.271467     -5.607723      7.338795
  H      -2.691065     -6.399505      7.560887
  H      -3.166076     -5.070257      8.628896
  H      -3.207276     -3.474793      6.775094
  H      -0.907250     -3.104077      6.380748
  H      -1.211960     -3.603779      8.047725
  H      -0.631342     -6.168768      8.619863
  H       1.132933     -7.865508      8.317443
  H       3.246048     -8.110526      5.297631
  H       2.726153     -8.949199      6.760427
  H       5.114098     -9.664632      6.869243
  H       7.353215     -9.165702      7.808220
  H       7.927060     -6.840623      8.509456
  H       6.227069     -5.031890      8.273702
  H       3.993506     -5.533776      7.332099
  H       2.610600     -5.738868      4.882886
  H       0.849996     -4.031878      5.191527
  N      -4.324459     -2.329638      4.816476
  H      -4.520809     -1.449392      5.301613
