125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.149809638533
  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
  N      -4.675497     -1.635686      5.658717
  H      -5.637985     -1.311835      5.512385
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.184381436991
  N      -3.504180     -3.510506      2.161946
  C      -3.059393     -4.362589      1.060592
  C      -2.696685     -5.749680      1.588108
  N      -3.648532     -6.163314      2.638886
  C      -4.930308     -6.621605      2.064501
  C      -6.048786     -6.448327      3.090053
  N      -5.894571     -5.153788      3.745463
  Mo     -4.068258     -4.437882      3.809185
  N      -2.807024     -5.275237      5.082993
  C      -2.135901     -6.462107      4.552056
  C      -3.061391     -7.163413      3.554005
  H      -1.866872     -7.185058      5.336918
  H      -1.189138     -6.194689      4.047151
  H      -3.885793     -7.617022      4.119141
  H      -2.530807     -7.955683      2.996214
  H      -7.010814     -6.534400      2.556988
  H      -6.022878     -7.277624      3.825333
  H      -5.154937     -5.972397      1.208348
  H      -4.859194     -7.665288      1.711485
  H      -2.165281     -3.961780      0.556371
  H      -3.845081     -4.450534      0.281012
  H      -1.702964     -5.685402      2.048854
  H      -2.657011     -6.489254      0.768844
  C      -3.583607     -1.630736      0.483512
  C      -3.388664     -2.079144      1.940972
  C      -2.054585     -1.488081      2.525768
  C      -0.823679     -2.209981      2.062423
  C      -0.409054     -3.371075      2.726446
  C       0.692887     -4.092929      2.277352
  C       1.428126     -3.668896      1.169547
  C       2.649115     -4.432706      0.704713
  C       3.919256     -3.656421      0.984477
  C       4.709728     -3.162204     -0.055320
  C       5.863999     -2.427478      0.213268
  C       6.241708     -2.176359      1.529639
  C       5.459135     -2.665114      2.575518
  C       4.307845     -3.397549      2.303667
  C       1.031809     -2.495674      0.519962
  C      -0.077865     -1.779273      0.958193
  C      -7.947926     -5.445560      5.144337
  C      -7.121022     -4.545466      4.212422
  C      -8.001558     -4.008541      3.036400
  C      -8.926496     -2.922569      3.500472
  C     -10.266722     -3.176745      3.812749
  C     -11.093723     -2.167992      4.295693
  C     -10.608371     -0.869829      4.482649
  C     -11.515082      0.215900      5.023935
  C     -12.051901     -0.140655      6.393153
  C     -13.414329     -0.363579      6.603979
  C     -13.893170     -0.711383      7.866653
  C     -13.011624     -0.841894      8.936457
  C     -11.648750     -0.622774      8.736316
  C     -11.174557     -0.276293      7.475008
  C      -9.272784     -0.611275      4.166982
  C      -8.446396     -1.621365      3.682620
  C      -3.253414     -6.121186      7.378840
  C      -2.647144     -5.011645      6.500051
  C      -1.200787     -4.613817      6.958852
  C      -0.136061     -5.677143      6.953199
  C      -0.045834     -6.636609      7.970812
  C       0.938966     -7.618684      7.947564
  C       1.880969     -7.669486      6.915143
  C       2.961618     -8.730627      6.914374
  C       3.914434     -8.545016      8.076570
  C       3.984534     -9.477201      9.114207
  C       4.851043     -9.283759     10.189476
  C       5.659607     -8.151405     10.240151
  C       5.596406     -7.213870      9.209531
  C       4.730089     -7.409759      8.138726
  C       1.818861     -6.691934      5.920181
  C       0.830590     -5.711944      5.944171
  H      -4.503281     -2.063730      0.070390
  H      -2.741533     -1.927854     -0.152393
  H      -3.672623     -0.539139      0.447087
  H      -4.192214     -1.604356      2.526176
  H      -2.004840     -0.424894      2.255110
  H      -2.122909     -1.573351      3.618610
  H      -0.982378     -3.713172      3.589068
  H       0.992406     -5.006357      2.793149
  H       2.574389     -4.631237     -0.373145
  H       2.686660     -5.399152      1.226659
  H       4.421330     -3.355840     -1.088988
  H       6.470061     -2.050178     -0.609858
  H       7.143044     -1.602614      1.741265
  H       5.748323     -2.473246      3.608321
  H       3.695667     -3.771331      3.124878
  H       1.601736     -2.140829     -0.339436
  H      -0.371960     -0.869733      0.433666
  H      -7.316264     -5.817625      5.960709
  H      -8.777501     -4.874078      5.575097
  H      -8.363095     -6.306211      4.605060
  H      -6.817518     -3.662992      4.793571
  H      -7.309798     -3.615137      2.278034
  H      -8.576348     -4.833260      2.593321
  H     -10.668188     -4.180986      3.673587
  H     -12.133826     -2.389647      4.536431
  H     -10.952508      1.157801      5.084839
  H     -12.355808      0.370773      4.332981
  H     -14.111049     -0.262258      5.771219
  H     -14.959334     -0.881020      8.014131
  H     -13.384067     -1.113303      9.923389
  H     -10.952853     -0.723952      9.568547
  H     -10.107476     -0.111946      7.320673
  H      -8.874659      0.395489      4.298720
  H      -7.407923     -1.399954      3.430304
  H      -4.280854     -6.313889      7.045461
  H      -2.686057     -7.056585      7.313414
  H      -3.277245     -5.805154      8.428328
  H      -3.242935     -4.106353      6.690814
  H      -0.881955     -3.788038      6.307950
  H      -1.301319     -4.219878      7.980596
  H      -0.749683     -6.607746      8.801725
  H       0.987475     -8.353683      8.751667
  H       3.521521     -8.675448      5.970572
  H       2.500938     -9.726104      6.977888
  H       3.356417    -10.367992      9.080631
  H       4.894027    -10.021446     10.990219
  H       6.337878     -7.999052     11.078643
  H       6.225959     -6.325216      9.242093
  H       4.679923     -6.671557      7.337996
  H       2.558496     -6.694171      5.118135
  H       0.808480     -4.948593      5.167426
  N      -4.497855     -2.785601      4.907376
  N      -4.750793     -1.783517      5.584353
  H      -5.721362     -1.443890      5.433859
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.200196457255
  N      -3.517184     -3.500313      2.148162
  C      -3.056073     -4.363332      1.027657
  C      -2.694731     -5.756628      1.549705
  N      -3.668549     -6.182588      2.612169
  C      -4.968217     -6.651867      2.020258
  C      -6.095995     -6.483710      3.045206
  N      -5.945499     -5.170507      3.718862
  Mo     -4.110707     -4.423727      3.813082
  N      -2.834941     -5.290343      5.086252
  C      -2.147604     -6.496413      4.545581
  C      -3.069540     -7.202949      3.539513
  H      -1.878710     -7.222310      5.330128
  H      -1.197709     -6.224236      4.046250
  H      -3.897327     -7.664069      4.099362
  H      -2.534680     -7.992214      2.977960
  H      -7.056082     -6.570695      2.504418
  H      -6.074430     -7.316148      3.778284
  H      -5.189401     -5.999205      1.161863
  H      -4.889646     -7.695033      1.662269
  H      -2.156468     -3.961630      0.531278
  H      -3.835983     -4.445597      0.240656
  H      -1.700229     -5.694509      2.018566
  H      -2.648866     -6.495640      0.728063
  C      -3.575381     -1.623718      0.450252
  C      -3.390127     -2.051925      1.915166
  C      -2.057561     -1.462178      2.507176
  C      -0.816439     -2.190974      2.061889
  C      -0.398934     -3.352200      2.739691
  C       0.711932     -4.081082      2.299851
  C       1.458012     -3.665785      1.188229
  C       2.683370     -4.440881      0.741320
  C       3.969521     -3.679988      1.017337
  C       4.775759     -3.209834     -0.031219
  C       5.948426     -2.486669      0.232083
  C       6.329199     -2.223395      1.552874
  C       5.530933     -2.688444      2.608311
  C       4.361984     -3.408700      2.341035
  C       1.062566     -2.491339      0.524734
  C      -0.056986     -1.768668      0.953391
  C      -8.015604     -5.464849      5.109625
  C      -7.190202     -4.556346      4.185810
  C      -8.063046     -4.008554      3.009043
  C      -8.985508     -2.919199      3.483050
  C     -10.335060     -3.162533      3.796878
  C     -11.154409     -2.144075      4.294955
  C     -10.652284     -0.845947      4.494695
  C     -11.541632      0.250658      5.053608
  C     -12.079344     -0.101613      6.428342
  C     -13.451286     -0.299703      6.649094
  C     -13.931848     -0.645335      7.920815
  C     -13.041561     -0.798372      8.989896
  C     -11.668131     -0.604036      8.779830
  C     -11.193206     -0.260022      7.510026
  C      -9.308769     -0.598519      4.174953
  C      -8.489512     -1.618158      3.676909
  C      -3.285962     -6.155281      7.382839
  C      -2.675755     -5.033547      6.524420
  C      -1.233158     -4.631716      6.988717
  C      -0.147195     -5.680670      6.977933
  C      -0.039086     -6.656293      7.989210
  C       0.969916     -7.624615      7.956503
  C       1.920436     -7.646955      6.920147
  C       3.026234     -8.688666      6.906382
  C       3.988541     -8.511755      8.068689
  C       4.080961     -9.467920      9.092456
  C       4.957600     -9.283166     10.171781
  C       5.754750     -8.134835     10.240164
  C       5.669698     -7.172826      9.223006
  C       4.793452     -7.360729      8.149288
  C       1.839375     -6.653854      5.932107
  C       0.826906     -5.687468      5.966705
  H      -4.499155     -2.058143      0.032107
  H      -2.727978     -1.932908     -0.183642
  H      -3.659033     -0.527063      0.399651
  H      -4.194457     -1.566354      2.489905
  H      -2.003623     -0.397445      2.225472
  H      -2.138462     -1.534721      3.603523
  H      -0.975571     -3.692148      3.605970
  H       1.011153     -4.995033      2.826545
  H       2.614594     -4.652856     -0.338409
  H       2.704493     -5.405287      1.276414
  H       4.484158     -3.413807     -1.068204
  H       6.565755     -2.128484     -0.598725
  H       7.244148     -1.659141      1.760910
  H       5.821718     -2.487328      3.644917
  H       3.737998     -3.763139      3.170300
  H       1.640325     -2.140233     -0.338553
  H      -0.350353     -0.859024      0.416720
  H      -7.384140     -5.842724      5.931051
  H      -8.852847     -4.896801      5.543577
  H      -8.429896     -6.328784      4.562164
  H      -6.889879     -3.675639      4.773352
  H      -7.367005     -3.608714      2.253088
  H      -8.640361     -4.831327      2.553593
  H     -10.748804     -4.167002      3.648799
  H     -12.201541     -2.358702      4.538715
  H     -10.959810      1.185416      5.116479
  H     -12.387097      0.427542      4.367347
  H     -14.153915     -0.180264      5.816017
  H     -15.005767     -0.795341      8.075216
  H     -13.414500     -1.067945      9.983421
  H     -10.964776     -0.722963      9.610964
  H     -10.117053     -0.116164      7.347953
  H      -8.897957      0.408105      4.316755
  H      -7.443165     -1.403581      3.423969
  H      -4.316682     -6.346243      7.042075
  H      -2.716526     -7.096074      7.309822
  H      -3.315216     -5.852736      8.442064
  H      -3.272029     -4.130650      6.724187
  H      -0.920653     -3.793117      6.344963
  H      -1.343446     -4.245880      8.017171
  H      -0.748949     -6.650243      8.823389
  H       1.031084     -8.371327      8.757088
  H       3.582147     -8.608217      5.957387
  H       2.583392     -9.697370      6.955305
  H       3.461421    -10.371122      9.043954
  H       5.016940    -10.040308     10.961002
  H       6.440618     -7.988853     11.081055
  H       6.289952     -6.271288      9.268709
  H       4.726651     -6.602690      7.359973
  H       2.584164     -6.632472      5.127077
  H       0.790969     -4.910997      5.195627
  N      -4.547690     -2.853770      4.855772
  N      -4.807163     -1.868417      5.532515
  H      -5.784650     -1.518417      5.384538
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.211964912568
  N      -3.521266     -3.500978      2.220467
  C      -3.059780     -4.354394      1.100381
  C      -2.714671     -5.747837      1.610004
  N      -3.702059     -6.182022      2.649224
  C      -4.989087     -6.642765      2.035920
  C      -6.123269     -6.487163      3.043641
  N      -5.987043     -5.185157      3.726883
  Mo     -4.162193     -4.419022      3.869704
  N      -2.892198     -5.312291      5.128278
  C      -2.206055     -6.509133      4.583459
  C      -3.116155     -7.206954      3.573389
  H      -1.943964     -7.236363      5.368728
  H      -1.251833     -6.232364      4.097683
  H      -3.952875     -7.673556      4.114871
  H      -2.578696     -7.987918      3.004747
  H      -7.076500     -6.566967      2.490467
  H      -6.113887     -7.323653      3.769829
  H      -5.190458     -5.983816      1.177673
  H      -4.898249     -7.681559      1.670793
  H      -2.149101     -3.953759      0.625037
  H      -3.827486     -4.415073      0.302366
  H      -1.730153     -5.703013      2.099029
  H      -2.662290     -6.481756      0.785583
  C      -3.528818     -1.597167      0.560503
  C      -3.362585     -2.051699      2.016840
  C      -2.026075     -1.519290      2.639449
  C      -0.792103     -2.255438      2.185333
  C      -0.400410     -3.447525      2.823580
  C       0.697559     -4.183602      2.362901
  C       1.461489     -3.744433      1.271932
  C       2.676603     -4.527039      0.809127
  C       3.982917     -3.818700      1.124775
  C       4.813285     -3.335980      0.101527
  C       6.006414     -2.662116      0.400671
  C       6.384526     -2.462543      1.733099
  C       5.562510     -2.941469      2.763918
  C       4.373052     -3.611263      2.460562
  C       1.093540     -2.538572      0.650457
  C      -0.015493     -1.811449      1.097244
  C      -8.067890     -5.487881      5.084398
  C      -7.236619     -4.570694      4.179955
  C      -8.081805     -4.008267      2.994247
  C      -9.004406     -2.911282      3.453713
  C     -10.361297     -3.141852      3.743740
  C     -11.177676     -2.119932      4.238523
  C     -10.666883     -0.828288      4.455768
  C     -11.550622      0.272919      5.014521
  C     -12.110351     -0.068300      6.383394
  C     -13.487985     -0.240850      6.586908
  C     -13.991789     -0.576928      7.852103
  C     -13.118934     -0.745208      8.932736
  C     -11.739571     -0.575679      8.740478
  C     -11.242028     -0.242109      7.477065
  C      -9.316601     -0.591997      4.156172
  C      -8.499058     -1.616229      3.664162
  C      -3.314414     -6.202570      7.411354
  C      -2.735519     -5.058608      6.567086
  C      -1.304118     -4.624197      7.013074
  C      -0.183966     -5.633812      6.954911
  C      -0.023299     -6.639615      7.928890
  C       1.020221     -7.567025      7.846496
  C       1.951103     -7.521133      6.792824
  C       3.096593     -8.515722      6.723718
  C       4.087893     -8.344925      7.861902
  C       4.246547     -9.333154      8.845839
  C       5.149433     -9.156279      9.904496
  C       5.907995     -7.983602      9.991399
  C       5.757653     -6.989488      9.013292
  C       4.854912     -7.169797      7.960993
  C       1.812732     -6.502163      5.838460
  C       0.768044     -5.574612      5.924858
  H      -4.459972     -1.999392      0.126135
  H      -2.685879     -1.912618     -0.077059
  H      -3.584910     -0.497145      0.528111
  H      -4.159693     -1.563348      2.598198
  H      -1.945640     -0.446609      2.394026
  H      -2.124000     -1.619078      3.732591
  H      -0.984929     -3.808103      3.676698
  H       0.975128     -5.122004      2.857817
  H       2.616650     -4.699560     -0.278638
  H       2.666063     -5.513377      1.303598
  H       4.522904     -3.491392     -0.944150
  H       6.641601     -2.292873     -0.411382
  H       7.315271     -1.937000      1.969536
  H       5.850560     -2.790124      3.809543
  H       3.729965     -3.974793      3.271166
  H       1.685704     -2.165001     -0.193376
  H      -0.287203     -0.877272      0.592081
  H      -7.448342     -5.870752      5.912790
  H      -8.914837     -4.927791      5.512050
  H      -8.474080     -6.349425      4.525837
  H      -6.939260     -3.697088      4.778080
  H      -7.370121     -3.609453      2.252323
  H      -8.656379     -4.822833      2.519542
  H     -10.781697     -4.141512      3.582728
  H     -12.229412     -2.327515      4.467944
  H     -10.958306      1.201160      5.082292
  H     -12.387091      0.466982      4.321325
  H     -14.176136     -0.108743      5.743762
  H     -15.070082     -0.707208      7.991960
  H     -13.509458     -1.007291      9.921286
  H     -11.049285     -0.706369      9.580543
  H     -10.161749     -0.120907      7.328910
  H      -8.898964      0.409661      4.312363
  H      -7.446518     -1.409762      3.431029
  H      -4.344210     -6.413249      7.079214
  H      -2.725677     -7.131189      7.324987
  H      -3.340521     -5.916449      8.476285
  H      -3.348682     -4.169303      6.774502
  H      -1.029977     -3.760180      6.385177
  H      -1.409226     -4.259672      8.050716
  H      -0.719204     -6.688476      8.773705
  H       1.125056     -8.334913      8.622126
  H       3.620581     -8.385701      5.761683
  H       2.696974     -9.543680      6.747806
  H       3.657025    -10.255221      8.781233
  H       5.259383     -9.938882     10.662590
  H       6.614115     -7.843335     10.816104
  H       6.347336     -6.068666      9.073200
  H       4.736120     -6.385862      7.203725
  H       2.540190     -6.427889      5.020750
  H       0.689281     -4.774043      5.181620
  N      -4.603038     -2.953956      4.845877
  N      -4.873969     -1.973071      5.535270
  H      -5.842359     -1.607192      5.382791
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.214936637834
  N      -3.515833     -3.533250      2.262057
  C      -3.073618     -4.386423      1.145384
  C      -2.753975     -5.787684      1.645511
  N      -3.753010     -6.217938      2.662777
  C      -5.034120     -6.649053      2.037171
  C      -6.172572     -6.484809      3.033849
  N      -6.031800     -5.195351      3.720347
  Mo     -4.204675     -4.441115      3.893180
  N      -2.950937     -5.358290      5.145606
  C      -2.287591     -6.559760      4.607465
  C      -3.197705     -7.243371      3.592696
  H      -2.043993     -7.285717      5.398959
  H      -1.323613     -6.299938      4.133223
  H      -4.048864     -7.696942      4.120594
  H      -2.668086     -8.032006      3.027772
  H      -7.122934     -6.547507      2.474574
  H      -6.181991     -7.324224      3.756053
  H      -5.210952     -5.983132      1.180300
  H      -4.952419     -7.686543      1.666159
  H      -2.155043     -3.996764      0.676610
  H      -3.840084     -4.423586      0.345905
  H      -1.776138     -5.768286      2.144891
  H      -2.705942     -6.516298      0.816293
  C      -3.468463     -1.613265      0.630441
  C      -3.326140     -2.086579      2.080485
  C      -1.993908     -1.589357      2.731508
  C      -0.760433     -2.327500      2.289604
  C      -0.386188     -3.522480      2.925602
  C       0.701749     -4.270303      2.468116
  C       1.478298     -3.835720      1.386300
  C       2.685745     -4.629496      0.930291
  C       3.998171     -3.957153      1.284316
  C       4.857896     -3.475506      0.288327
  C       6.059094     -2.838699      0.622741
  C       6.416370     -2.676513      1.963653
  C       5.565048     -3.154964      2.967510
  C       4.367209     -3.786931      2.629027
  C       1.132702     -2.621293      0.772842
  C       0.029716     -1.886089      1.213237
  C      -8.123802     -5.488188      5.053826
  C      -7.275455     -4.570818      4.169006
  C      -8.096701     -3.985678      2.981385
  C      -9.014124     -2.884094      3.437043
  C     -10.375256     -3.103315      3.703702
  C     -11.185969     -2.082282      4.202582
  C     -10.665378     -0.801911      4.446516
  C     -11.542897      0.297898      5.011304
  C     -12.118482     -0.049498      6.369554
  C     -13.498493     -0.201063      6.557757
  C     -14.019388     -0.541597      7.812066
  C     -13.161518     -0.734855      8.897559
  C     -11.779977     -0.585850      8.720931
  C     -11.265366     -0.248605      7.468015
  C      -9.310302     -0.576243      4.169784
  C      -8.498219     -1.600045      3.674500
  C      -3.318999     -6.230856      7.442242
  C      -2.782370     -5.084134      6.577528
  C      -1.360795     -4.605402      6.996958
  C      -0.208144     -5.570131      6.887546
  C      -0.009865     -6.615496      7.807900
  C       1.063838     -7.497988      7.678163
  C       1.986548     -7.367949      6.627468
  C       3.166803     -8.311797      6.509197
  C       4.163535     -8.150953      7.640548
  C       4.370083     -9.171463      8.578314
  C       5.278061     -9.006658      9.631227
  C       5.994729     -7.814112      9.758083
  C       5.797195     -6.787902      8.825707
  C       4.888658     -6.956033      7.779495
  C       1.807969     -6.311997      5.724602
  C       0.734338     -5.427966      5.859040
  H      -4.401809     -1.988626      0.182997
  H      -2.628468     -1.936644     -0.003134
  H      -3.500262     -0.513415      0.608645
  H      -4.121411     -1.594115      2.660699
  H      -1.894383     -0.514082      2.509653
  H      -2.113231     -1.701914      3.820101
  H      -0.976217     -3.876875      3.775723
  H       0.962152     -5.213397      2.959098
  H       2.644225     -4.782058     -0.160098
  H       2.647433     -5.625250      1.401320
  H       4.583635     -3.602954     -0.763126
  H       6.716661     -2.469377     -0.168181
  H       7.352990     -2.179996      2.227639
  H       5.836341     -3.032479      4.019064
  H       3.700609     -4.148007      3.418349
  H       1.737105     -2.247709     -0.059246
  H      -0.226609     -0.947405      0.713038
  H      -7.521370     -5.878186      5.888403
  H      -8.974963     -4.929685      5.471369
  H      -8.525783     -6.342578      4.485614
  H      -6.972235     -3.709080      4.780078
  H      -7.372063     -3.586951      2.253956
  H      -8.671999     -4.785902      2.487079
  H     -10.802967     -4.093767      3.521511
  H     -12.240241     -2.282316      4.415750
  H     -10.943993      1.219500      5.091649
  H     -12.370451      0.510571      4.314868
  H     -14.174042     -0.048789      5.710703
  H     -15.098818     -0.655635      7.939410
  H     -13.565026     -1.000400      9.877474
  H     -11.101606     -0.735426      9.564629
  H     -10.184291     -0.145906      7.331816
  H      -8.885291      0.416217      4.347599
  H      -7.442118     -1.402140      3.462543
  H      -4.349870     -6.466203      7.137958
  H      -2.714628     -7.146349      7.353769
  H      -3.326598     -5.938354      8.504010
  H      -3.416475     -4.208416      6.780642
  H      -1.133852     -3.716766      6.387002
  H      -1.452926     -4.265077      8.043034
  H      -0.700984     -6.732306      8.647231
  H       1.199573     -8.295459      8.415133
  H       3.672683     -8.125371      5.548014
  H       2.809758     -9.354212      6.492847
  H       3.813444    -10.108361      8.481313
  H       5.424877     -9.814067     10.352956
  H       6.704423     -7.683070     10.578255
  H       6.353935     -5.851899      8.916830
  H       4.731865     -6.147173      7.059576
  H       2.528273     -6.172479      4.911835
  H       0.627649     -4.595137      5.159335
  N      -4.633311     -3.003479      4.848674
  N      -4.896595     -2.012585      5.552971
  H      -5.839431     -1.616179      5.377270
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.215880044739
  N      -3.472071     -3.514671      2.225026
  C      -3.034990     -4.379176      1.125134
  C      -2.715217     -5.775938      1.640666
  N      -3.719790     -6.200716      2.644390
  C      -4.994210     -6.621216      2.016452
  C      -6.134644     -6.448650      3.008034
  N      -5.997079     -5.162447      3.686462
  Mo     -4.173810     -4.398994      3.859881
  N      -2.922690     -5.307609      5.117141
  C      -2.279038     -6.522971      4.607372
  C      -3.187270     -7.209628      3.595053
  H      -2.052354     -7.235404      5.415521
  H      -1.305341     -6.287149      4.140066
  H      -4.049006     -7.645979      4.118389
  H      -2.661522     -8.013060      3.047562
  H      -7.085130     -6.511056      2.449505
  H      -6.148060     -7.285369      3.733399
  H      -5.159286     -5.958358      1.156117
  H      -4.916887     -7.660653      1.649107
  H      -2.118280     -3.991855      0.650472
  H      -3.802815     -4.424728      0.327807
  H      -1.742461     -5.755150      2.147453
  H      -2.659880     -6.510301      0.816726
  C      -3.465151     -1.607699      0.578078
  C      -3.303172     -2.069397      2.028198
  C      -1.973119     -1.558063      2.658747
  C      -0.747650     -2.286125      2.189416
  C      -0.364408     -3.486660      2.801543
  C       0.718110     -4.224125      2.320569
  C       1.474985     -3.775677      1.232786
  C       2.680391     -4.555122      0.754236
  C       3.990719     -3.896491      1.132126
  C       4.853663     -3.388341      0.155091
  C       6.054532     -2.768234      0.511709
  C       6.408740     -2.650305      1.855966
  C       5.554259     -3.155345      2.840955
  C       4.356215     -3.769933      2.480569
  C       1.115405     -2.558339      0.638315
  C       0.019073     -1.833411      1.103376
  C      -8.078577     -5.473536      5.025857
  C      -7.238125     -4.545479      4.146112
  C      -8.065794     -3.954050      2.968552
  C      -8.996441     -2.871692      3.439687
  C     -10.351978     -3.113830      3.703749
  C     -11.172927     -2.116637      4.227331
  C     -10.668559     -0.837686      4.499003
  C     -11.556179      0.233745      5.095778
  C     -12.108693     -0.149879      6.451717
  C     -13.482804     -0.318379      6.654087
  C     -13.983146     -0.691007      7.905081
  C     -13.110532     -0.899552      8.973275
  C     -11.734973     -0.733757      8.782537
  C     -11.240620     -0.364979      7.532660
  C      -9.319281     -0.588192      4.223067
  C      -8.496988     -1.588358      3.703418
  C      -3.292038     -6.060688      7.456098
  C      -2.732979     -4.972774      6.532729
  C      -1.297850     -4.520200      6.929005
  C      -0.188438     -5.537587      6.883609
  C      -0.062536     -6.549110      7.850178
  C       0.967689     -7.485040      7.785145
  C       1.915104     -7.448124      6.752338
  C       3.048783     -8.449850      6.704431
  C       4.040694     -8.267797      7.833781
  C       4.189597     -9.237524      8.831510
  C       5.094985     -9.054008      9.880448
  C       5.867422     -7.893967      9.942815
  C       5.728096     -6.918896      8.950142
  C       4.821376     -7.104925      7.908105
  C       1.806349     -6.429425      5.800019
  C       0.777916     -5.489180      5.871683
  H      -4.399698     -1.991581      0.145677
  H      -2.632148     -1.928490     -0.062641
  H      -3.504188     -0.509684      0.546730
  H      -4.098772     -1.584719      2.614367
  H      -1.884297     -0.481429      2.443225
  H      -2.075882     -1.672775      3.747850
  H      -0.939311     -3.851088      3.655721
  H       0.993154     -5.165191      2.802873
  H       2.641370     -4.676202     -0.339085
  H       2.641906     -5.564831      1.192002
  H       4.581730     -3.481966     -0.898612
  H       6.714256     -2.377361     -0.264466
  H       7.345146     -2.166994      2.137239
  H       5.823066     -3.067268      3.894763
  H       3.686566     -4.150301      3.255446
  H       1.705912     -2.172016     -0.195509
  H      -0.246702     -0.890544      0.620091
  H      -7.475824     -5.857331      5.860580
  H      -8.937214     -4.927941      5.441321
  H      -8.469202     -6.329608      4.456060
  H      -6.934611     -3.689533      4.764356
  H      -7.347739     -3.537393      2.246134
  H      -8.631367     -4.751848      2.462150
  H     -10.766420     -4.104019      3.501475
  H     -12.221478     -2.335557      4.440731
  H     -10.973317      1.163504      5.185970
  H     -12.394702      0.448365      4.414924
  H     -14.169348     -0.154108      5.820576
  H     -15.057950     -0.818298      8.043320
  H     -13.497868     -1.190251      9.950601
  H     -11.045388     -0.894655      9.612631
  H     -10.164301     -0.250838      7.384879
  H      -8.907190      0.403539      4.422753
  H      -7.445497     -1.372861      3.496337
  H      -4.334234     -6.274541      7.181581
  H      -2.721699     -6.997819      7.402647
  H      -3.270965     -5.722326      8.502198
  H      -3.344973     -4.072984      6.693912
  H      -1.034403     -3.672971      6.278372
  H      -1.379471     -4.121666      7.954264
  H      -0.775466     -6.595941      8.675328
  H       1.049156     -8.251474      8.559406
  H       3.570623     -8.347758      5.740144
  H       2.645120     -9.473327      6.744484
  H       3.589249    -10.148777      8.784380
  H       5.196283     -9.821400     10.649397
  H       6.575277     -7.748483     10.759754
  H       6.329027     -6.009099      8.990481
  H       4.709865     -6.335326      7.141102
  H       2.546325     -6.363462      4.997897
  H       0.726502     -4.689531      5.133064
  N      -4.602213     -2.947320      4.802513
  N      -4.859018     -1.942641      5.508081
  H      -5.782444     -1.529709      5.303733
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.216401001038
  N      -3.452977     -3.513285      2.315855
  C      -3.024008     -4.373340      1.213200
  C      -2.721251     -5.776961      1.719048
  N      -3.737413     -6.204749      2.705519
  C      -5.008303     -6.608844      2.066070
  C      -6.159293     -6.428171      3.044735
  N      -6.020108     -5.145809      3.725631
  Mo     -4.193790     -4.398230      3.929335
  N      -2.963740     -5.326211      5.189575
  C      -2.321357     -6.539174      4.683774
  C      -3.222061     -7.215383      3.658640
  H      -2.109258     -7.256303      5.492678
  H      -1.338677     -6.309614      4.230166
  H      -4.091527     -7.649199      4.170875
  H      -2.694325     -8.022117      3.116819
  H      -7.103897     -6.481578      2.474773
  H      -6.189518     -7.268039      3.766873
  H      -5.158301     -5.941287      1.206731
  H      -4.939882     -7.647753      1.693549
  H      -2.102025     -3.992439      0.742709
  H      -3.790161     -4.405587      0.412801
  H      -1.752586     -5.768869      2.234396
  H      -2.661063     -6.502043      0.886388
  C      -3.404817     -1.597082      0.685935
  C      -3.257749     -2.070276      2.134084
  C      -1.920074     -1.590975      2.774058
  C      -0.707241     -2.336218      2.300952
  C      -0.357893     -3.551749      2.902057
  C       0.709672     -4.309789      2.422942
  C       1.484291     -3.868247      1.345150
  C       2.675502     -4.669152      0.867888
  C       3.995419     -4.061338      1.294578
  C       4.896025     -3.553223      0.352532
  C       6.106774     -2.982695      0.753676
  C       6.433216     -2.914796      2.107964
  C       5.540783     -3.419338      3.058220
  C       4.333025     -3.984668      2.653605
  C       1.157373     -2.637125      0.759970
  C       0.075937     -1.890255      1.224686
  C      -8.124952     -5.443059      5.032619
  C      -7.262868     -4.519721      4.167947
  C      -8.068034     -3.924280      2.976302
  C      -9.013951     -2.847020      3.428684
  C     -10.373465     -3.097927      3.659985
  C     -11.213612     -2.105953      4.161525
  C     -10.725026     -0.823503      4.443015
  C     -11.635556      0.242468      5.013835
  C     -12.208946     -0.136253      6.362296
  C     -13.585498     -0.308950      6.541905
  C     -14.105890     -0.674491      7.786194
  C     -13.251399     -0.871791      8.870582
  C     -11.873871     -0.702283      8.702588
  C     -11.359279     -0.340516      7.459196
  C      -9.371121     -0.565491      4.200519
  C      -8.529854     -1.560442      3.702805
  C      -3.298230     -6.071715      7.536332
  C      -2.763307     -4.982228      6.599518
  C      -1.325666     -4.510787      6.965914
  C      -0.196159     -5.500335      6.845794
  C      -0.011947     -6.542204      7.769843
  C       1.038182     -7.447778      7.635997
  C       1.947397     -7.350084      6.573848
  C       3.105003     -8.317273      6.453673
  C       4.140873     -8.126015      7.541088
  C       4.362142     -9.108422      8.512306
  C       5.308134     -8.917183      9.522645
  C       6.048919     -7.736522      9.572635
  C       5.836848     -6.748475      8.606791
  C       4.889984     -6.942345      7.602998
  C       1.780222     -6.302074      5.663374
  C       0.732963     -5.391409      5.803908
  H      -4.347811     -1.955869      0.250210
  H      -2.578394     -1.935283      0.045587
  H      -3.416483     -0.498454      0.658803
  H      -4.046623     -1.575718      2.720807
  H      -1.811102     -0.512962      2.575247
  H      -2.028002     -1.717527      3.861477
  H      -0.949957     -3.911125      3.746373
  H       0.957360     -5.261627      2.899565
  H       2.657240     -4.756371     -0.229120
  H       2.598912     -5.690798      1.272056
  H       4.645759     -3.608048     -0.709323
  H       6.796302     -2.591073      0.004058
  H       7.377809     -2.470216      2.424080
  H       5.787821     -3.370043      4.119975
  H       3.633862     -4.364754      3.402087
  H       1.762667     -2.256961     -0.066166
  H      -0.163983     -0.936271      0.749670
  H      -7.542314     -5.821899      5.883795
  H      -8.993286     -4.895620      5.424365
  H      -8.502428     -6.302023      4.458576
  H      -6.963873     -3.666891      4.792892
  H      -7.336006     -3.503773      2.270083
  H      -8.620394     -4.721355      2.454296
  H     -10.776685     -4.090562      3.446841
  H     -12.266012     -2.331449      4.347972
  H     -11.066059      1.180431      5.106144
  H     -12.463606      0.442188      4.315751
  H     -14.258031     -0.153398      5.695308
  H     -15.182552     -0.805253      7.906562
  H     -13.654551     -1.156988      9.843261
  H     -11.198208     -0.854164      9.545875
  H     -10.281016     -0.223021      7.329536
  H      -8.971200      0.429921      4.406977
  H      -7.475715     -1.336948      3.518854
  H      -4.346090     -6.288401      7.286115
  H      -2.727760     -7.007869      7.471569
  H      -3.254501     -5.732763      8.581424
  H      -3.385344     -4.090556      6.763721
  H      -1.102950     -3.637304      6.335133
  H      -1.378705     -4.144731      8.004998
  H      -0.691150     -6.635030      8.618646
  H       1.166390     -8.237799      8.379686
  H       3.579392     -8.182343      5.469053
  H       2.733523     -9.353006      6.490317
  H       3.786357    -10.035904      8.474517
  H       5.466001     -9.694951     10.271562
  H       6.788622     -7.584853     10.359867
  H       6.412863     -5.822208      8.637770
  H       4.721851     -6.162491      6.856880
  H       2.489142     -6.189568      4.838730
  H       0.637214     -4.568539      5.094733
  N      -4.617889     -2.932506      4.889310
  N      -4.863621     -1.930788      5.604491
  H      -5.769002     -1.493047      5.370472
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.216947609418
  N      -3.435515     -3.521879      2.331095
  C      -3.026551     -4.383529      1.220355
  C      -2.731929     -5.790943      1.719160
  N      -3.745120     -6.214699      2.711730
  C      -5.024865     -6.607669      2.080768
  C      -6.169976     -6.416441      3.064907
  N      -6.016598     -5.133254      3.743831
  Mo     -4.182791     -4.401466      3.944295
  N      -2.955782     -5.346391      5.195387
  C      -2.321670     -6.562871      4.686155
  C      -3.230327     -7.229373      3.661411
  H      -2.116499     -7.285301      5.492844
  H      -1.336394     -6.342133      4.233607
  H      -4.100155     -7.659371      4.176843
  H      -2.709563     -8.039814      3.117841
  H      -7.117221     -6.463342      2.498366
  H      -6.204536     -7.256254      3.787246
  H      -5.174899     -5.938119      1.222648
  H      -4.969979     -7.646814      1.706069
  H      -2.107567     -4.010672      0.737792
  H      -3.802930     -4.408715      0.429192
  H      -1.758706     -5.792376      2.226210
  H      -2.682080     -6.512111      0.882063
  C      -3.417788     -1.613560      0.691890
  C      -3.248544     -2.077347      2.141107
  C      -1.904850     -1.582817      2.761134
  C      -0.689499     -2.315228      2.271768
  C      -0.315615     -3.524018      2.873149
  C       0.751552     -4.273623      2.378839
  C       1.503009     -3.828534      1.285707
  C       2.692030     -4.621338      0.789167
  C       4.015062     -4.018042      1.215590
  C       4.910221     -3.498531      0.273648
  C       6.124313     -2.933103      0.673891
  C       6.459618     -2.881321      2.027281
  C       5.572479     -3.396625      2.977490
  C       4.361510     -3.957128      2.573736
  C       1.154300     -2.602077      0.702101
  C       0.073168     -1.863490      1.182648
  C      -8.120482     -5.410275      5.058634
  C      -7.254085     -4.495563      4.188360
  C      -8.058581     -3.900865      2.995441
  C      -9.015614     -2.831752      3.444928
  C     -10.374756     -3.095344      3.667846
  C     -11.228833     -2.109435      4.159279
  C     -10.755024     -0.820549      4.439221
  C     -11.681471      0.239535      4.996311
  C     -12.254401     -0.132690      6.347390
  C     -13.630612     -0.313554      6.526380
  C     -14.150863     -0.671197      7.773643
  C     -13.296565     -0.852642      8.861678
  C     -11.919420     -0.675419      8.694214
  C     -11.404972     -0.321268      7.447899
  C      -9.401188     -0.550420      4.206596
  C      -8.546000     -1.539281      3.718737
  C      -3.297728     -6.105656      7.534846
  C      -2.754120     -5.011085      6.608590
  C      -1.315966     -4.546687      6.985968
  C      -0.184664     -5.535694      6.868805
  C      -0.015004     -6.592172      7.780026
  C       1.038147     -7.495821      7.649518
  C       1.967924     -7.378763      6.606572
  C       3.129572     -8.342418      6.492061
  C       4.151917     -8.156682      7.594138
  C       4.360181     -9.144567      8.563481
  C       5.292887     -8.958677      9.587870
  C       6.033069     -7.777793      9.654272
  C       5.833617     -6.784108      8.690825
  C       4.900060     -6.972731      7.672786
  C       1.817811     -6.313424      5.712741
  C       0.765828     -5.406652      5.848365
  H      -4.366512     -1.978126      0.272082
  H      -2.599355     -1.954076      0.041637
  H      -3.432909     -0.514734      0.657458
  H      -4.033592     -1.584856      2.734166
  H      -1.810785     -0.503654      2.559472
  H      -1.995000     -1.708061      3.850746
  H      -0.892722     -3.887429      3.726273
  H       1.015082     -5.222610      2.853768
  H       2.666440     -4.692753     -0.309076
  H       2.618954     -5.649218      1.179250
  H       4.652941     -3.540510     -0.787689
  H       6.809547     -2.532729     -0.075838
  H       7.407024     -2.440936      2.342740
  H       5.826349     -3.359986      4.038732
  H       3.666968     -4.346041      3.322650
  H       1.740508     -2.220259     -0.137660
  H      -0.185180     -0.913896      0.707325
  H      -7.540192     -5.783803      5.914498
  H      -8.988655     -4.857477      5.444295
  H      -8.499023     -6.273331      4.490440
  H      -6.947957     -3.642426      4.809690
  H      -7.326116     -3.473872      2.293014
  H      -8.603376     -4.700656      2.468728
  H     -10.767143     -4.092723      3.453782
  H     -12.281345     -2.344305      4.336764
  H     -11.124832      1.186416      5.080518
  H     -12.510181      0.420895      4.293494
  H     -14.303018     -0.170454      5.676779
  H     -15.227341     -0.808367      7.893459
  H     -13.699599     -1.131645      9.836810
  H     -11.243801     -0.814934      9.540379
  H     -10.326807     -0.196696      7.319125
  H      -9.012812      0.450593      4.410994
  H      -7.492708     -1.305010      3.539747
  H      -4.348252     -6.310044      7.283419
  H      -2.736339     -7.047390      7.459527
  H      -3.249874     -5.777795      8.583853
  H      -3.374053     -4.119364      6.777311
  H      -1.087398     -3.668348      6.363351
  H      -1.375200     -4.187919      8.027536
  H      -0.709085     -6.699573      8.615646
  H       1.152470     -8.299571      8.381517
  H       3.615584     -8.198745      5.514023
  H       2.760070     -9.379523      6.516495
  H       3.784384    -10.072089      8.513169
  H       5.440819     -9.740799     10.335086
  H       6.762540     -7.630261     10.452521
  H       6.409206     -5.857450      8.734653
  H       4.742047     -6.188405      6.928267
  H       2.543056     -6.185175      4.904141
  H       0.684548     -4.570137      5.152556
  N      -4.582845     -2.940155      4.906623
  N      -4.808366     -1.941388      5.627681
  H      -5.701602     -1.478766      5.384261
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.217310482064
  N      -3.406083     -3.486711      2.311273
  C      -3.000401     -4.359626      1.205409
  C      -2.715146     -5.765461      1.714273
  N      -3.737143     -6.181593      2.702445
  C      -5.018893     -6.569997      2.069367
  C      -6.168159     -6.364690      3.047554
  N      -6.012306     -5.074834      3.717762
  Mo     -4.176435     -4.346802      3.923899
  N      -2.956658     -5.291337      5.183374
  C      -2.323926     -6.516440      4.689657
  C      -3.230932     -7.188469      3.665834
  H      -2.129002     -7.233930      5.503522
  H      -1.333909     -6.307243      4.242203
  H      -4.104658     -7.610636      4.181966
  H      -2.710288     -8.008318      3.135908
  H      -7.113099     -6.414598      2.477379
  H      -6.208364     -7.199407      3.775594
  H      -5.162361     -5.904413      1.206636
  H      -4.972529     -7.611522      1.699852
  H      -2.079490     -3.996470      0.719371
  H      -3.776479     -4.387419      0.413880
  H      -1.744897     -5.767402      2.227990
  H      -2.658979     -6.489010      0.879394
  C      -3.381471     -1.589682      0.655163
  C      -3.209637     -2.043366      2.107782
  C      -1.857822     -1.559532      2.718015
  C      -0.654195     -2.314172      2.231178
  C      -0.308798     -3.531863      2.833752
  C       0.746628     -4.303458      2.347237
  C       1.515877     -3.871540      1.260387
  C       2.695148     -4.685448      0.774199
  C       4.022979     -4.139187      1.261620
  C       4.964320     -3.620312      0.364359
  C       6.183292     -3.107819      0.819555
  C       6.477465     -3.109122      2.184116
  C       5.544139     -3.624190      3.090063
  C       4.328591     -4.131809      2.631504
  C       1.194364     -2.638412      0.673715
  C       0.123906     -1.877620      1.146384
  C      -8.111641     -5.350435      5.041714
  C      -7.248109     -4.434932      4.168739
  C      -8.056977     -3.836122      2.981778
  C      -9.039206     -2.796523      3.445303
  C     -10.393655     -3.095173      3.657067
  C     -11.272370     -2.137926      4.163240
  C     -10.828721     -0.843583      4.469582
  C     -11.779734      0.183372      5.046660
  C     -12.323387     -0.219160      6.401617
  C     -13.693575     -0.427072      6.601500
  C     -14.186072     -0.810873      7.852972
  C     -13.309582     -0.992207      8.924155
  C     -11.938184     -0.788787      8.735449
  C     -11.451400     -0.408268      7.485033
  C      -9.480178     -0.538466      4.247512
  C      -8.600094     -1.498987      3.746011
  C      -3.288010     -6.008472      7.539597
  C      -2.743597     -4.932693      6.591335
  C      -1.300571     -4.471492      6.950903
  C      -0.175806     -5.469215      6.840361
  C      -0.021281     -6.528283      7.752102
  C       1.021773     -7.444894      7.624169
  C       1.957893     -7.337488      6.584952
  C       3.108050     -8.315698      6.473863
  C       4.144552     -8.120793      7.562023
  C       4.345453     -9.089830      8.552633
  C       5.290642     -8.895799      9.564865
  C       6.050970     -7.725590      9.597553
  C       5.859104     -6.750813      8.612655
  C       4.912999     -6.947416      7.606778
  C       1.824760     -6.267798      5.692717
  C       0.781865     -5.348915      5.824822
  H      -4.339080     -1.943406      0.245334
  H      -2.572884     -1.949210      0.002351
  H      -3.379619     -0.490759      0.610038
  H      -3.987006     -1.538705      2.700216
  H      -1.751359     -0.482668      2.509306
  H      -1.945272     -1.676575      3.809056
  H      -0.902828     -3.884935      3.679363
  H       0.985807     -5.258451      2.823761
  H       2.702524     -4.718590     -0.326179
  H       2.578580     -5.723351      1.126112
  H       4.739217     -3.620372     -0.705449
  H       6.904478     -2.707114      0.104021
  H       7.428528     -2.710544      2.542383
  H       5.765393     -3.629147      4.159569
  H       3.599000     -4.520901      3.346647
  H       1.792987     -2.269462     -0.163495
  H      -0.112593     -0.923085      0.668886
  H      -7.530468     -5.717438      5.900288
  H      -8.983498     -4.800367      5.423761
  H      -8.484913     -6.218143      4.476507
  H      -6.937774     -3.583669      4.790996
  H      -7.329299     -3.381712      2.291274
  H      -8.582004     -4.637889      2.437679
  H     -10.762059     -4.097841      3.424137
  H     -12.320286     -2.400238      4.331740
  H     -11.251101      1.146294      5.133486
  H     -12.622411      0.345817      4.355675
  H     -14.383097     -0.284350      5.765200
  H     -15.258073     -0.968806      7.989228
  H     -13.690819     -1.291753      9.902327
  H     -11.245341     -0.928640      9.567958
  H     -10.377253     -0.263200      7.339414
  H      -9.115224      0.467124      4.473406
  H      -7.550607     -1.237806      3.579557
  H      -4.344575     -6.202588      7.304601
  H      -2.740630     -6.959384      7.469737
  H      -3.222180     -5.667345      8.583812
  H      -3.358018     -4.035701      6.750043
  H      -1.071121     -3.602978      6.314383
  H      -1.349664     -4.098139      7.988182
  H      -0.721049     -6.630236      8.584247
  H       1.121738     -8.252817      8.354286
  H       3.585052     -8.195526      5.487997
  H       2.727460     -9.348048      6.522014
  H       3.753699    -10.008719      8.528781
  H       5.432694     -9.663118     10.328862
  H       6.790347     -7.571845     10.385904
  H       6.450318     -5.832766      8.629985
  H       4.761754     -6.177730      6.845190
  H       2.554122     -6.147162      4.886080
  H       0.713858     -4.511076      5.128642
  N      -4.567647     -2.883552      4.868724
  N      -4.781390     -1.881675      5.585921
  H      -5.652435     -1.390048      5.311396
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.217522815879
  N      -3.369739     -3.483920      2.321043
  C      -2.975720     -4.370985      1.221068
  C      -2.706612     -5.776751      1.740723
  N      -3.736889     -6.177572      2.726018
  C      -5.021237     -6.555147      2.092665
  C      -6.172119     -6.328423      3.065152
  N      -6.007784     -5.032316      3.722257
  Mo     -4.165921     -4.319490      3.933474
  N      -2.961071     -5.268926      5.203966
  C      -2.338123     -6.505780      4.726637
  C      -3.246271     -7.178259      3.702919
  H      -2.158539     -7.218506      5.548045
  H      -1.342208     -6.313183      4.285357
  H      -4.126643     -7.586581      4.219033
  H      -2.730504     -8.010045      3.186921
  H      -7.115098     -6.377539      2.491819
  H      -6.221690     -7.155157      3.801524
  H      -5.154576     -5.894554      1.224425
  H      -4.988698     -7.599803      1.730874
  H      -2.052317     -4.022406      0.729696
  H      -3.753829     -4.397108      0.431654
  H      -1.738842     -5.784889      2.258871
  H      -2.651364     -6.504078      0.909078
  C      -3.354583     -1.603730      0.642964
  C      -3.170604     -2.042806      2.098618
  C      -1.812846     -1.552135      2.690119
  C      -0.612158     -2.308560      2.197072
  C      -0.246285     -3.512786      2.815662
  C       0.809423     -4.283144      2.327026
  C       1.558227     -3.862606      1.221239
  C       2.739981     -4.671276      0.732654
  C       4.065648     -4.130278      1.233438
  C       5.012300     -3.604591      0.345627
  C       6.229350     -3.096966      0.811380
  C       6.516717     -3.110061      2.177375
  C       5.578175     -3.631881      3.073962
  C       4.364505     -4.134296      2.604749
  C       1.215473     -2.643943      0.617823
  C       0.146013     -1.883820      1.093995
  C      -8.105718     -5.288607      5.051904
  C      -7.239263     -4.382165      4.172067
  C      -8.044913     -3.785338      2.982899
  C      -9.050944     -2.768203      3.444386
  C     -10.401750     -3.094938      3.638470
  C     -11.304359     -2.159909      4.143901
  C     -10.889550     -0.859800      4.466105
  C     -11.865644      0.141301      5.045854
  C     -12.386384     -0.272838      6.406622
  C     -13.750539     -0.503106      6.622797
  C     -14.221489     -0.896532      7.879580
  C     -13.329197     -1.065067      8.939833
  C     -11.963663     -0.839227      8.734774
  C     -11.498284     -0.449337      7.479039
  C      -9.545220     -0.526347      4.260572
  C      -8.640820     -1.465261      3.761233
  C      -3.293693     -5.937591      7.575375
  C      -2.735989     -4.887669      6.605499
  C      -1.284856     -4.443206      6.949897
  C      -0.176479     -5.460070      6.850182
  C      -0.041729     -6.514695      7.770258
  C       0.982330     -7.453218      7.647881
  C       1.918125     -7.373549      6.605887
  C       3.047702     -8.375954      6.500691
  C       4.107338     -8.169384      7.564503
  C       4.299542     -9.108309      8.585421
  C       5.264948     -8.903409      9.576175
  C       6.054807     -7.752576      9.556448
  C       5.872246     -6.808248      8.540625
  C       4.905829     -7.015445      7.556261
  C       1.804876     -6.308407      5.705610
  C       0.781554     -5.366886      5.832649
  H      -4.319223     -1.954853      0.247891
  H      -2.556024     -1.976877     -0.014279
  H      -3.344967     -0.505485      0.585191
  H      -3.942348     -1.530278      2.691481
  H      -1.711113     -0.477330      2.469563
  H      -1.887704     -1.657416      3.783329
  H      -0.824398     -3.855319      3.676198
  H       1.063898     -5.227649      2.815979
  H       2.753887     -4.690346     -0.367737
  H       2.622078     -5.713330      1.071503
  H       4.792652     -3.594993     -0.725131
  H       6.954339     -2.690880      0.102960
  H       7.466204     -2.715524      2.543794
  H       5.793474     -3.645845      4.144524
  H       3.631314     -4.527529      3.313228
  H       1.796936     -2.285303     -0.235683
  H      -0.106323     -0.940224      0.603249
  H      -7.526290     -5.648063      5.914726
  H      -8.977698     -4.734506      5.427180
  H      -8.478337     -6.161243      4.494162
  H      -6.922562     -3.529510      4.789516
  H      -7.317263     -3.312144      2.305149
  H      -8.549005     -4.591047      2.425092
  H     -10.747607     -4.102819      3.394270
  H     -12.348355     -2.444643      4.299289
  H     -11.365366      1.119833      5.125801
  H     -12.717966      0.276106      4.361058
  H     -14.452241     -0.370860      5.795112
  H     -15.288910     -1.072166      8.028528
  H     -13.693559     -1.372138      9.921955
  H     -11.258554     -0.969442      9.558344
  H     -10.428500     -0.287497      7.320429
  H      -9.202453      0.484058      4.498962
  H      -7.594729     -1.181987      3.610756
  H      -4.356714     -6.110902      7.353925
  H      -2.769833     -6.901981      7.513819
  H      -3.209271     -5.583075      8.613703
  H      -3.336408     -3.979044      6.750963
  H      -1.045336     -3.589499      6.297357
  H      -1.322015     -4.051856      7.981072
  H      -0.741690     -6.596713      8.604153
  H       1.066481     -8.257668      8.383668
  H       3.508619     -8.293286      5.503524
  H       2.648825     -9.398690      6.586400
  H       3.684621    -10.011852      8.602724
  H       5.399825     -9.646993     10.364379
  H       6.810084     -7.590491     10.327693
  H       6.486450     -5.905716      8.516779
  H       4.762453     -6.269110      6.770441
  H       2.532971     -6.210502      4.895158
  H       0.727750     -4.535255      5.128041
  N      -4.542826     -2.841892      4.866333
  N      -4.740366     -1.833257      5.580153
  H      -5.584718     -1.311219      5.279581
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.217658910185
  N      -3.346714     -3.453907      2.351254
  C      -2.966685     -4.342715      1.247444
  C      -2.704072     -5.750750      1.763841
  N      -3.734005     -6.148733      2.749524
  C      -5.021578     -6.519655      2.120750
  C      -6.169412     -6.285435      3.095330
  N      -6.001515     -4.986546      3.745706
  Mo     -4.156196     -4.282748      3.960064
  N      -2.956180     -5.242206      5.228316
  C      -2.335722     -6.479240      4.748980
  C      -3.245735     -7.149607      3.725629
  H      -2.159680     -7.193614      5.569631
  H      -1.339431     -6.288008      4.308823
  H      -4.126410     -7.555633      4.242844
  H      -2.731833     -7.983232      3.210848
  H      -7.113090     -6.335162      2.523152
  H      -6.219669     -7.108161      3.835961
  H      -5.153575     -5.859391      1.252100
  H      -4.996967     -7.564916      1.760305
  H      -2.043849     -3.999775      0.751329
  H      -3.750074     -4.361524      0.463350
  H      -1.736089     -5.764056      2.281611
  H      -2.652030     -6.475729      0.930000
  C      -3.328538     -1.573645      0.674311
  C      -3.131410     -2.015479      2.127181
  C      -1.760207     -1.544813      2.702229
  C      -0.574262     -2.315762      2.197244
  C      -0.219932     -3.524656      2.813111
  C       0.821062     -4.308982      2.317650
  C       1.567615     -3.898304      1.206445
  C       2.738326     -4.719511      0.712624
  C       4.068283     -4.222261      1.246993
  C       5.038137     -3.693600      0.386623
  C       6.259436     -3.226191      0.881831
  C       6.528229     -3.283383      2.250316
  C       5.566689     -3.808953      3.119610
  C       4.348845     -4.270855      2.621033
  C       1.235102     -2.676756      0.603908
  C       0.179157     -1.902245      1.087317
  C      -8.094747     -5.235065      5.083290
  C      -7.232034     -4.333438      4.194932
  C      -8.036921     -3.746060      3.001201
  C      -9.069467     -2.750924      3.452023
  C     -10.416245     -3.105433      3.624203
  C     -11.345831     -2.190253      4.115973
  C     -10.963642     -0.882194      4.445712
  C     -11.969950      0.096362      5.011775
  C     -12.479385     -0.315470      6.378068
  C     -13.838538     -0.567878      6.599549
  C     -14.299674     -0.958247      7.860720
  C     -13.402485     -1.100942      8.920352
  C     -12.041914     -0.852162      8.710240
  C     -11.586235     -0.465859      7.450038
  C      -9.623437     -0.521019      4.262280
  C      -8.691805     -1.440439      3.776659
  C      -3.283973     -5.923100      7.596951
  C      -2.727184     -4.868470      6.631456
  C      -1.275422     -4.423395      6.972295
  C      -0.161867     -5.432770      6.850256
  C      -0.024444     -6.510789      7.742273
  C       1.002737     -7.442334      7.596067
  C       1.940711     -7.330787      6.559290
  C       3.074537     -8.325292      6.429918
  C       4.140017     -8.130446      7.490293
  C       4.332122     -9.078925      8.502095
  C       5.300227     -8.885784      9.492229
  C       6.093172     -7.737184      9.481037
  C       5.911113     -6.783579      8.474073
  C       4.941965     -6.979162      7.490133
  C       1.825861     -6.241854      5.688656
  C       0.798254     -5.308640      5.837840
  H      -4.305431     -1.906498      0.294079
  H      -2.547414     -1.962549      0.005539
  H      -3.298811     -0.475935      0.615913
  H      -3.888050     -1.492592      2.730447
  H      -1.647468     -0.471447      2.480532
  H      -1.823227     -1.650003      3.796145
  H      -0.796089     -3.858893      3.678045
  H       1.065170     -5.256571      2.805582
  H       2.768573     -4.706706     -0.387314
  H       2.593371     -5.767811      1.019795
  H       4.833170     -3.649289     -0.686022
  H       7.002358     -2.816916      0.194344
  H       7.480975     -2.920267      2.639634
  H       5.766882     -3.857182      4.191988
  H       3.598395     -4.666740      3.309326
  H       1.814137     -2.326895     -0.254750
  H      -0.065164     -0.956471      0.596954
  H      -7.512105     -5.587094      5.946820
  H      -8.966783     -4.680548      5.456981
  H      -8.466461     -6.112610      4.532923
  H      -6.913583     -3.476347      4.805512
  H      -7.310372     -3.255816      2.334594
  H      -8.516492     -4.559555      2.433215
  H     -10.737436     -4.119713      3.373394
  H     -12.385920     -2.496906      4.253998
  H     -11.500486      1.090944      5.079018
  H     -12.825773      0.195368      4.325525
  H     -14.544094     -0.456291      5.772275
  H     -15.363299     -1.151843      8.013569
  H     -13.759200     -1.405577      9.905886
  H     -11.332904     -0.962155      9.533241
  H     -10.520282     -0.286715      7.287659
  H      -9.305512      0.496258      4.505362
  H      -7.649898     -1.134670      3.643060
  H      -4.349551     -6.087607      7.381681
  H      -2.767639     -6.890413      7.523204
  H      -3.189722     -5.577796      8.637384
  H      -3.327786     -3.961068      6.784498
  H      -1.044278     -3.560090      6.329665
  H      -1.307059     -4.045542      8.008675
  H      -0.724752     -6.617989      8.572645
  H       1.088200     -8.266039      8.309866
  H       3.527964     -8.225444      5.431078
  H       2.680693     -9.350652      6.504091
  H       3.714616     -9.980646      8.513080
  H       5.434919     -9.636685     10.273321
  H       6.850620     -7.584088     10.251800
  H       6.527758     -5.882715      8.456697
  H       4.798972     -6.225185      6.711772
  H       2.554870     -6.119718      4.882580
  H       0.742513     -4.459952      5.154173
  N      -4.522613     -2.799116      4.895598
  N      -4.707669     -1.789661      5.614434
  H      -5.527825     -1.240425      5.299963
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.217751978141
  N      -3.342016     -3.430298      2.341727
  C      -2.969218     -4.324631      1.238965
  C      -2.703463     -5.730249      1.760254
  N      -3.726891     -6.122343      2.755714
  C      -5.018980     -6.497482      2.138022
  C      -6.158727     -6.258858      3.120861
  N      -5.988537     -4.954734      3.761327
  Mo     -4.141288     -4.250824      3.960971
  N      -2.934007     -5.207135      5.226387
  C      -2.315016     -6.445382      4.745281
  C      -3.231211     -7.120989      3.731049
  H      -2.131002     -7.156355      5.566854
  H      -1.323650     -6.251177      4.295888
  H      -4.107631     -7.525723      4.256182
  H      -2.719905     -7.954928      3.214537
  H      -7.106801     -6.314557      2.556608
  H      -6.200485     -7.075370      3.868585
  H      -5.158037     -5.841937      1.266958
  H      -4.996169     -7.544868      1.783934
  H      -2.049118     -3.983353      0.736738
  H      -3.757886     -4.345499      0.460571
  H      -1.732801     -5.740072      2.273065
  H      -2.657456     -6.460030      0.930467
  C      -3.328748     -1.556329      0.656720
  C      -3.121649     -1.994475      2.109203
  C      -1.744286     -1.530279      2.672769
  C      -0.565773     -2.314065      2.170640
  C      -0.215841     -3.519854      2.795248
  C       0.823445     -4.310307      2.306461
  C       1.571612     -3.910215      1.192206
  C       2.744151     -4.734749      0.707939
  C       4.070744     -4.242643      1.255352
  C       5.047855     -3.712189      0.404573
  C       6.265791     -3.248287      0.910839
  C       6.523947     -3.310661      2.281029
  C       5.555151     -3.838231      3.140778
  C       4.340781     -4.296654      2.631038
  C       1.240076     -2.694643      0.578095
  C       0.186274     -1.913649      1.055357
  C      -8.068392     -5.199871      5.119887
  C      -7.218141     -4.302759      4.215633
  C      -8.032880     -3.729628      3.022161
  C      -9.079768     -2.747734      3.468800
  C     -10.424056     -3.116481      3.629890
  C     -11.367311     -2.211230      4.113321
  C     -11.001500     -0.899919      4.448582
  C     -12.023551      0.066777      5.006526
  C     -12.534373     -0.346333      6.372366
  C     -13.892310     -0.608603      6.588564
  C     -14.355935     -1.000205      7.848301
  C     -13.462487     -1.134018      8.911991
  C     -12.103165     -0.874727      8.707391
  C     -11.644998     -0.487381      7.448583
  C      -9.663402     -0.525224      4.278407
  C      -8.718585     -1.433980      3.798131
  C      -3.260376     -5.880031      7.597954
  C      -2.695622     -4.833847      6.628006
  C      -1.237731     -4.403642      6.961099
  C      -0.136945     -5.427709      6.845476
  C      -0.010168     -6.499539      7.746203
  C       1.004988     -7.444793      7.605097
  C       1.940693     -7.353984      6.564481
  C       3.062037     -8.363117      6.439735
  C       4.138162     -8.166128      7.488777
  C       4.319554     -9.097483      8.518151
  C       5.296532     -8.901912      9.498815
  C       6.109200     -7.767917      9.460478
  C       5.938013     -6.831613      8.435689
  C       4.960144     -7.029680      7.461110
  C       1.836271     -6.271712      5.684559
  C       0.820799     -5.324808      5.828533
  H      -4.311474     -1.883067      0.286572
  H      -2.557170     -1.953644     -0.017980
  H      -3.291369     -0.459142      0.594968
  H      -3.869943     -1.465139      2.717384
  H      -1.624281     -0.459995      2.440197
  H      -1.803200     -1.625995      3.767667
  H      -0.791825     -3.845588      3.663486
  H       1.065052     -5.254614      2.801618
  H       2.785091     -4.717915     -0.391500
  H       2.593474     -5.783264      1.010996
  H       4.851299     -3.663505     -0.669356
  H       7.014411     -2.837527      0.230603
  H       7.473997     -2.950075      2.678933
  H       5.746751     -3.890627      4.214459
  H       3.584872     -4.693968      3.312290
  H       1.819590     -2.353367     -0.283574
  H      -0.055482     -0.971496      0.557028
  H      -7.473351     -5.547807      5.976448
  H      -8.935127     -4.643906      5.503300
  H      -8.447157     -6.080281      4.579077
  H      -6.897053     -3.438459      4.814593
  H      -7.312776     -3.230490      2.355243
  H      -8.499074     -4.551578      2.455336
  H     -10.732852     -4.133453      3.374766
  H     -12.405424     -2.528337      4.241289
  H     -11.568852      1.068276      5.071289
  H     -12.878127      0.149813      4.316767
  H     -14.595108     -0.504302      5.758101
  H     -15.418587     -1.201885      7.996800
  H     -13.821138     -1.439797      9.896370
  H     -11.396992     -0.977542      9.533637
  H     -10.580146     -0.299845      7.290883
  H      -9.357692      0.494892      4.524822
  H      -7.679001     -1.117365      3.673298
  H      -4.328858     -6.031403      7.388009
  H      -2.756582     -6.853629      7.522431
  H      -3.156464     -5.534415      8.637224
  H      -3.284866     -3.918841      6.782137
  H      -0.997951     -3.550096      6.308816
  H      -1.262333     -4.015343      7.993755
  H      -0.708946     -6.590858      8.579636
  H       1.082697     -8.263074      8.325816
  H       3.508243     -8.282051      5.436113
  H       2.656635     -9.382352      6.532545
  H       3.686893     -9.988011      8.550506
  H       5.422773     -9.639443     10.293807
  H       6.873590     -7.612849     10.223821
  H       6.570192     -5.942369      8.396795
  H       4.826074     -6.288983      6.668649
  H       2.564158     -6.165788      4.875449
  H       0.771895     -4.482353      5.136852
  N      -4.499765     -2.762532      4.891794
  N      -4.678264     -1.749624      5.607826
  H      -5.473850     -1.176269      5.276890
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.217834476284
  N      -3.343525     -3.441071      2.342273
  C      -2.977016     -4.344746      1.244274
  C      -2.713499     -5.746990      1.774412
  N      -3.732634     -6.125871      2.780306
  C      -5.029237     -6.505440      2.172990
  C      -6.161586     -6.255749      3.161404
  N      -5.986549     -4.944315      3.787122
  Mo     -4.135860     -4.246197      3.974023
  N      -2.927367     -5.200128      5.241715
  C      -2.309976     -6.440755      4.761423
  C      -3.231883     -7.122052      3.756635
  H      -2.118292     -7.146340      5.585651
  H      -1.323317     -6.244789      4.302877
  H      -4.105176     -7.523587      4.289117
  H      -2.723978     -7.957136      3.238990
  H      -7.113792     -6.317373      2.604929
  H      -6.197173     -7.062740      3.919465
  H      -5.172857     -5.858220      1.296493
  H      -5.008957     -7.556526      1.829903
  H      -2.057633     -4.008261      0.737536
  H      -3.769393     -4.367621      0.469922
  H      -1.740634     -5.755009      2.282797
  H      -2.676356     -6.485063      0.951742
  C      -3.337713     -1.581342      0.641076
  C      -3.120992     -2.008434      2.095414
  C      -1.740315     -1.540980      2.648363
  C      -0.561075     -2.326227      2.150445
  C      -0.199845     -3.521982      2.787823
  C       0.846739     -4.307419      2.307029
  C       1.590854     -3.912521      1.188133
  C       2.774506     -4.727902      0.715427
  C       4.091592     -4.222757      1.273731
  C       5.068320     -3.679490      0.430848
  C       6.277057     -3.202515      0.946426
  C       6.526219     -3.264087      2.318200
  C       5.557687     -3.804280      3.170110
  C       4.352565     -4.275945      2.650945
  C       1.245764     -2.708566      0.559447
  C       0.184787     -1.932776      1.028831
  C      -8.058956     -5.170600      5.161558
  C      -7.213859     -4.286682      4.240472
  C      -8.033357     -3.728181      3.044098
  C      -9.084901     -2.747694      3.482210
  C     -10.431132     -3.114541      3.629411
  C     -11.377860     -2.207472      4.102102
  C     -11.012971     -0.897451      4.443524
  C     -12.039545      0.069858      4.991286
  C     -12.563736     -0.340690      6.353065
  C     -13.925280     -0.593139      6.556998
  C     -14.403116     -0.981791      7.812148
  C     -13.520421     -1.122741      8.883634
  C     -12.157601     -0.873332      8.691335
  C     -11.685308     -0.488693      7.437102
  C      -9.672397     -0.525549      4.289421
  C      -8.724812     -1.435163      3.816892
  C      -3.256678     -5.873638      7.612627
  C      -2.686653     -4.830159      6.643014
  C      -1.225693     -4.408129      6.973133
  C      -0.129291     -5.435613      6.848945
  C      -0.002000     -6.512650      7.742909
  C       1.009752     -7.459959      7.592015
  C       1.940730     -7.366156      6.547642
  C       3.058540     -8.377716      6.410669
  C       4.143197     -8.187011      7.451776
  C       4.321456     -9.115864      8.483841
  C       5.305577     -8.925821      9.458143
  C       6.128549     -7.799757      9.410865
  C       5.960517     -6.866089      8.383362
  C       4.975673     -7.058793      7.414952
  C       1.835449     -6.278960      5.674049
  C       0.823737     -5.330108      5.827864
  H      -4.324120     -1.907995      0.280877
  H      -2.573023     -1.986456     -0.036667
  H      -3.297631     -0.484804      0.571118
  H      -3.864003     -1.472584      2.704542
  H      -1.621313     -0.472984      2.404732
  H      -1.795167     -1.627067      3.744190
  H      -0.769851     -3.843169      3.661804
  H       1.098131     -5.243861      2.812022
  H       2.825192     -4.710536     -0.383549
  H       2.631021     -5.777467      1.018135
  H       4.878897     -3.631185     -0.644347
  H       7.025616     -2.782010      0.272146
  H       7.469141     -2.893073      2.723322
  H       5.742102     -3.856305      4.245067
  H       3.596783     -4.683245      3.326400
  H       1.821060     -2.371333     -0.306585
  H      -0.066086     -0.998708      0.519965
  H      -7.454840     -5.517621      6.012090
  H      -8.916159     -4.605345      5.552854
  H      -8.451678     -6.051818      4.632079
  H      -6.887235     -3.414315      4.824667
  H      -7.315533     -3.230315      2.373664
  H      -8.493884     -4.557355      2.483347
  H     -10.739072     -4.130723      3.370195
  H     -12.418069     -2.522020      4.218308
  H     -11.585940      1.071690      5.057763
  H     -12.888638      0.150722      4.294550
  H     -14.619966     -0.483303      5.720461
  H     -15.468487     -1.175785      7.950900
  H     -13.890130     -1.426667      9.864461
  H     -11.459658     -0.981714      9.523802
  H     -10.617791     -0.308356      7.289541
  H      -9.366707      0.493299      4.540818
  H      -7.683247     -1.121235      3.703690
  H      -4.326558     -6.016867      7.404503
  H      -2.759747     -6.850533      7.533874
  H      -3.147871     -5.530460      8.652138
  H      -3.268765     -3.910596      6.799045
  H      -0.984755     -3.554395      6.321588
  H      -1.245470     -4.022142      8.006654
  H      -0.697973     -6.606980      8.578409
  H       1.088026     -8.282756      8.307436
  H       3.496740     -8.293786      5.403868
  H       2.650975     -9.396013      6.504087
  H       3.681197    -10.000628      8.523194
  H       5.429456     -9.661481     10.255194
  H       6.898598     -7.648882     10.169295
  H       6.601014     -5.983206      8.337122
  H       4.844696     -6.320284      6.619927
  H       2.560177     -6.170917      4.862428
  H       0.772569     -4.484049      5.140647
  N      -4.484181     -2.750784      4.893900
  N      -4.655998     -1.732496      5.602762
  H      -5.404373     -1.120149      5.234828
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.217908936076
  N      -3.343468     -3.440898      2.328476
  C      -2.980378     -4.349733      1.233648
  C      -2.717991     -5.749729      1.769075
  N      -3.733757     -6.119375      2.782354
  C      -5.033589     -6.501993      2.182469
  C      -6.160296     -6.244922      3.175363
  N      -5.981195     -4.928930      3.791359
  Mo     -4.128406     -4.235604      3.969855
  N      -2.919916     -5.190192      5.237898
  C      -2.303479     -6.431732      4.757176
  C      -3.229298     -7.115190      3.757906
  H      -2.105813     -7.133952      5.582664
  H      -1.319988     -6.234659      4.292451
  H      -4.100423     -7.515633      4.294638
  H      -2.724032     -7.950094      3.237640
  H      -7.116204     -6.310303      2.625864
  H      -6.190733     -7.045992      3.939887
  H      -5.180965     -5.860597      1.302311
  H      -5.014734     -7.555438      1.846677
  H      -2.061895     -4.015296      0.723889
  H      -3.775324     -4.374337      0.461912
  H      -1.743028     -5.757040      2.273395
  H      -2.688110     -6.493347      0.951283
  C      -3.343253     -1.592028      0.615603
  C      -3.122990     -2.009841      2.072078
  C      -1.741902     -1.537742      2.620420
  C      -0.561705     -2.326956      2.131364
  C      -0.198321     -3.514989      2.781543
  C       0.850071     -4.303036      2.309452
  C       1.594649     -3.918016      1.187503
  C       2.781602     -4.734580      0.725514
  C       4.093920     -4.227995      1.293839
  C       5.074748     -3.680592      0.458478
  C       6.278920     -3.202059      0.982857
  C       6.519354     -3.266010      2.356010
  C       5.546692     -3.810153      3.200456
  C       4.346109     -4.283465      2.672476
  C       1.247296     -2.721607      0.545895
  C       0.184077     -1.943632      1.006307
  C      -8.046976     -5.144071      5.178182
  C      -7.206355     -4.268060      4.246048
  C      -8.033148     -3.720202      3.050268
  C      -9.088724     -2.744208      3.488214
  C     -10.434519     -3.113763      3.629900
  C     -11.383761     -2.209707      4.103258
  C     -11.021614     -0.900456      4.450453
  C     -12.050776      0.062825      4.999557
  C     -12.575868     -0.352241      6.359486
  C     -13.938597     -0.599082      6.562363
  C     -14.418310     -0.990732      7.815725
  C     -13.536302     -1.140743      8.886485
  C     -12.172347     -0.897502      8.695066
  C     -11.698182     -0.509610      7.442616
  C      -9.681396     -0.525876      4.301432
  C      -8.731408     -1.432416      3.828806
  C      -3.255971     -5.866158      7.607451
  C      -2.680878     -4.823746      6.639652
  C      -1.218579     -4.406723      6.972725
  C      -0.124324     -5.436199      6.846967
  C      -0.000710     -6.516368      7.737279
  C       1.009598     -7.464973      7.585025
  C       1.942368     -7.369337      6.542668
  C       3.058966     -8.382013      6.403309
  C       4.144690     -8.192958      7.443381
  C       4.316003     -9.116699      8.481168
  C       5.300608     -8.927344      9.454916
  C       6.131161     -7.807185      9.401364
  C       5.970206     -6.878830      8.368126
  C       4.984782     -7.070773      7.400240
  C       1.840607     -6.279010      5.672520
  C       0.830929     -5.328626      5.828077
  H      -4.330640     -1.920703      0.259965
  H      -2.580739     -2.001612     -0.061837
  H      -3.303117     -0.495976      0.538852
  H      -3.865085     -1.470552      2.679419
  H      -1.621951     -0.472127      2.366938
  H      -1.797588     -1.613941      3.716942
  H      -0.767383     -3.828675      3.658955
  H       1.102870     -5.233944      2.823756
  H       2.841058     -4.718296     -0.372996
  H       2.636018     -5.783894      1.028108
  H       4.892291     -3.630534     -0.617827
  H       7.030889     -2.778491      0.314320
  H       7.458822     -2.893744      2.767944
  H       5.724185     -3.864089      4.276486
  H       3.587066     -4.693841      3.342302
  H       1.821897     -2.392319     -0.323631
  H      -0.069117     -1.016030      0.486859
  H      -7.436129     -5.492053      6.023550
  H      -8.896940     -4.572570      5.576296
  H      -8.450644     -6.024715      4.655839
  H      -6.875853     -3.390646      4.820500
  H      -7.320725     -3.221340      2.374586
  H      -8.490692     -4.554707      2.495072
  H     -10.739872     -4.129766      3.366966
  H     -12.423921     -2.525716      4.215882
  H     -11.599827      1.065692      5.068664
  H     -12.899668      0.143368      4.302499
  H     -14.632898     -0.482155      5.726476
  H     -15.484617     -1.180121      7.953623
  H     -13.907420     -1.447335      9.865943
  H     -11.474866     -1.013164      9.526934
  H     -10.629548     -0.333941      7.295973
  H      -9.377538      0.492180      4.558147
  H      -7.689789     -1.117372      3.720017
  H      -4.326444     -6.003941      7.398926
  H      -2.763375     -6.845173      7.526845
  H      -3.145534     -5.525524      8.647626
  H      -3.259140     -3.901711      6.795687
  H      -0.974863     -3.551922      6.323594
  H      -1.238782     -4.023121      8.007031
  H      -0.699071     -6.612696      8.570602
  H       1.084770     -8.290650      8.297443
  H       3.495983     -8.296779      5.396169
  H       2.650564     -9.400043      6.495873
  H       3.670100     -9.997105      8.525465
  H       5.419086     -9.659012     10.256441
  H       6.901745     -7.656889     10.159356
  H       6.616905     -6.000771      8.316719
  H       4.859811     -6.336608      6.600197
  H       2.567030     -6.169956      4.862563
  H       0.781871     -4.480048      5.143724
  N      -4.469558     -2.734890      4.883750
  N      -4.637240     -1.714113      5.589034
  H      -5.325258     -1.059984      5.177288
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.218011156666
  N      -3.343166     -3.446858      2.311231
  C      -2.976918     -4.357958      1.220266
  C      -2.715872     -5.755872      1.760439
  N      -3.731685     -6.118104      2.776775
  C      -5.032407     -6.503274      2.178840
  C      -6.157277     -6.240740      3.172457
  N      -5.975723     -4.922067      3.782881
  Mo     -4.122111     -4.233714      3.960209
  N      -2.919079     -5.191640      5.231149
  C      -2.300634     -6.432097      4.750063
  C      -3.226515     -7.115483      3.751307
  H      -2.098945     -7.132217      5.576166
  H      -1.318347     -6.233169      4.283370
  H      -4.097327     -7.516943      4.287794
  H      -2.722038     -7.948673      3.227735
  H      -7.115424     -6.308038      2.627332
  H      -6.185392     -7.038403      3.940770
  H      -5.180581     -5.866601      1.295338
  H      -5.012978     -7.558362      1.848459
  H      -2.057921     -4.023057      0.711632
  H      -3.770889     -4.385254      0.447349
  H      -1.740230     -5.762628      2.263543
  H      -2.690278     -6.504209      0.946999
  C      -3.349724     -1.606441      0.589096
  C      -3.131329     -2.015679      2.048282
  C      -1.753888     -1.533861      2.598038
  C      -0.569580     -2.322605      2.118300
  C      -0.203748     -3.504275      2.778339
  C       0.846307     -4.293818      2.312470
  C       1.590963     -3.915951      1.188330
  C       2.779413     -4.734075      0.733448
  C       4.088697     -4.226776      1.308356
  C       5.071472     -3.674445      0.478465
  C       6.272692     -3.195435      1.008954
  C       6.508207     -3.263800      2.382741
  C       5.533587     -3.812602      3.221759
  C       4.335848     -4.286410      2.687703
  C       1.242146     -2.724687      0.537690
  C       0.176862     -1.945682      0.991446
  C      -8.038882     -5.131054      5.175511
  C      -7.199809     -4.259597      4.237872
  C      -8.032979     -3.718978      3.043376
  C      -9.087029     -2.742620      3.484282
  C     -10.432987     -3.110196      3.625981
  C     -11.379243     -2.206573      4.106453
  C     -11.013765     -0.899503      4.458005
  C     -12.038666      0.062518      5.016436
  C     -12.558536     -0.358447      6.376185
  C     -13.922583     -0.592184      6.586526
  C     -14.398074     -0.987680      7.840202
  C     -13.510443     -1.155279      8.903768
  C     -12.145230     -0.926138      8.704563
  C     -11.675268     -0.534098      7.451783
  C      -9.673515     -0.526108      4.306437
  C      -8.726280     -1.432739      3.829558
  C      -3.271611     -5.876794      7.596551
  C      -2.691454     -4.830903      6.635416
  C      -1.231059     -4.414092      6.979902
  C      -0.134578     -5.440768      6.852528
  C      -0.012115     -6.524796      7.738006
  C       1.000706     -7.470684      7.585133
  C       1.936596     -7.368502      6.546441
  C       3.056432     -8.377558      6.405641
  C       4.140155     -8.186552      7.447191
  C       4.306713     -9.105001      8.490499
  C       5.289271     -8.912455      9.465584
  C       6.122718     -7.794605      9.407793
  C       5.966727     -6.871771      8.369017
  C       4.983143     -7.066720      7.399830
  C       1.835421     -6.274533      5.680549
  C       0.824091     -5.326346      5.837391
  H      -4.334550     -1.941655      0.232427
  H      -2.583594     -2.015452     -0.084557
  H      -3.314697     -0.510620      0.506780
  H      -3.878203     -1.477076      2.650468
  H      -1.635649     -0.469540      2.338362
  H      -1.813624     -1.602964      3.694882
  H      -0.771961     -3.813099      3.658181
  H       1.100507     -5.220465      2.833631
  H       2.844321     -4.719655     -0.364758
  H       2.631921     -5.783153      1.036096
  H       4.892998     -3.621285     -0.598359
  H       7.026377     -2.768184      0.344687
  H       7.445531     -2.891300      2.799368
  H       5.707182     -3.869927      4.298264
  H       3.575113     -4.700282      3.353305
  H       1.815851     -2.401058     -0.334550
  H      -0.079014     -1.023361      0.463897
  H      -7.424625     -5.482863      6.016925
  H      -8.882898     -4.554551      5.579169
  H      -8.452314     -6.009172      4.656244
  H      -6.867373     -3.379279      4.806722
  H      -7.325877     -3.223198      2.359571
  H      -8.493972     -4.556733      2.495959
  H     -10.740151     -4.125043      3.360713
  H     -12.419720     -2.520803      4.221388
  H     -11.585276      1.064126      5.088826
  H     -12.890480      0.149360      4.323606
  H     -14.621304     -0.461519      5.756378
  H     -15.465455     -1.166446      7.983953
  H     -13.878177     -1.465127      9.883489
  H     -11.443332     -1.056046      9.530607
  H     -10.605370     -0.369962      7.299016
  H      -9.367037      0.489875      4.568233
  H      -7.683893     -1.120410      3.720961
  H      -4.341082     -6.013793      7.382478
  H      -2.778392     -6.855518      7.514796
  H      -3.166126     -5.540527      8.638709
  H      -3.270614     -3.909333      6.789959
  H      -0.985359     -3.553804      6.338726
  H      -1.257494     -4.037981      8.016743
  H      -0.713984     -6.626639      8.567768
  H       1.074780     -8.299652      8.293858
  H       3.494140     -8.287520      5.399237
  H       2.651653     -9.397415      6.493959
  H       3.658796     -9.983761      8.538103
  H       5.404054     -9.639977     10.271420
  H       6.891863     -7.641983     10.166798
  H       6.615954     -5.995779      8.314107
  H       4.862446     -6.337214      6.594821
  H       2.564156     -6.161322      4.873227
  H       0.774907     -4.474800      5.156560
  N      -4.460164     -2.728911      4.869345
  N      -4.628540     -1.707618      5.572871
  H      -5.241758     -1.011459      5.113272
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.218135076204
  N      -3.340728     -3.457977      2.277033
  C      -2.968598     -4.371492      1.191684
  C      -2.709089     -5.766467      1.739442
  N      -3.726932     -6.120563      2.756790
  C      -5.027895     -6.506342      2.158321
  C      -6.152861     -6.237026      3.150235
  N      -5.967949     -4.916758      3.757147
  Mo     -4.113806     -4.234457      3.934735
  N      -2.921234     -5.196803      5.211807
  C      -2.299362     -6.435847      4.732479
  C      -3.223731     -7.119014      3.732374
  H      -2.095903     -7.134057      5.559596
  H      -1.316536     -6.236635      4.266764
  H      -4.095613     -7.521155      4.266703
  H      -2.719687     -7.951462      3.207284
  H      -7.112499     -6.303995      2.607975
  H      -6.181640     -7.032747      3.920793
  H      -5.174117     -5.874167      1.271216
  H      -5.008886     -7.562824      1.832829
  H      -2.048554     -4.036341      0.685097
  H      -3.759603     -4.403822      0.415593
  H      -1.733591     -5.772265      2.242876
  H      -2.685650     -6.520156      0.931043
  C      -3.352238     -1.628185      0.543094
  C      -3.142501     -2.025843      2.006730
  C      -1.773125     -1.528394      2.563839
  C      -0.581482     -2.316043      2.100366
  C      -0.215255     -3.489354      2.774945
  C       0.838302     -4.281617      2.321141
  C       1.586289     -3.914297      1.195829
  C       2.776747     -4.736024      0.752993
  C       4.082499     -4.226110      1.333897
  C       5.067827     -3.670888      0.508775
  C       6.265540     -3.189541      1.045124
  C       6.495031     -3.258638      2.419977
  C       5.517921     -3.810245      3.254237
  C       4.323535     -4.286304      2.714373
  C       1.238227     -2.729916      0.531813
  C       0.169555     -1.948432      0.973314
  C      -8.025299     -5.126888      5.159140
  C      -7.190475     -4.255289      4.217287
  C      -8.033891     -3.718740      3.027909
  C      -9.083173     -2.740987      3.478126
  C     -10.428203     -3.107614      3.628079
  C     -11.369398     -2.205497      4.121787
  C     -10.999779     -0.900312      4.475223
  C     -12.017536      0.059280      5.050482
  C     -12.520798     -0.367732      6.414274
  C     -13.884381     -0.585722      6.645060
  C     -14.344586     -0.984840      7.903291
  C     -13.441920     -1.172228      8.950996
  C     -12.077223     -0.959645      8.731096
  C     -11.622490     -0.563873      7.473704
  C      -9.660610     -0.526666      4.312458
  C      -8.717959     -1.432516      3.825634
  C      -3.298458     -5.894385      7.571390
  C      -2.714377     -4.841428      6.620307
  C      -1.259931     -4.418718      6.983947
  C      -0.157552     -5.438660      6.857260
  C      -0.037497     -6.527753      7.736687
  C       0.979313     -7.469642      7.584741
  C       1.921742     -7.357797      6.553119
  C       3.046429     -8.361740      6.413183
  C       4.123958     -8.169169      7.460683
  C       4.281710     -9.082767      8.509721
  C       5.258230     -8.887162      9.490272
  C       6.094531     -7.771320      9.432255
  C       5.947602     -6.853537      8.387731
  C       4.969856     -7.051393      7.413050
  C       1.822676     -6.258642      5.693119
  C       0.807420     -5.314494      5.849005
  H      -4.331113     -1.974054      0.180286
  H      -2.576883     -2.034486     -0.121550
  H      -3.325858     -0.532693      0.453415
  H      -3.899933     -1.490017      2.598107
  H      -1.657873     -0.465621      2.296640
  H      -1.842031     -1.587814      3.660779
  H      -0.786024     -3.791057      3.655657
  H       1.092184     -5.202235      2.853025
  H       2.848337     -4.728763     -0.344852
  H       2.626743     -5.783531      1.059921
  H       4.894105     -3.617489     -0.568798
  H       7.021325     -2.760095      0.384685
  H       7.429753     -2.884640      2.841085
  H       5.686819     -3.868147      4.331455
  H       3.560671     -4.702230      3.376063
  H       1.814081     -2.414254     -0.341911
  H      -0.086881     -1.032610      0.434804
  H      -7.406980     -5.482650      5.995977
  H      -8.864773     -4.548605      5.569652
  H      -8.446468     -6.002248      4.641243
  H      -6.856495     -3.374090      4.783737
  H      -7.335157     -3.226882      2.332616
  H      -8.503289     -4.558155      2.490184
  H     -10.737876     -4.121448      3.361952
  H     -12.409088     -2.519126      4.245422
  H     -11.561980      1.060037      5.122929
  H     -12.877236      0.152144      4.368191
  H     -14.594661     -0.439888      5.827366
  H     -15.411713     -1.151140      8.062974
  H     -13.797614     -1.484937      9.934243
  H     -11.363655     -1.105576      9.544362
  H     -10.552939     -0.413791      7.304442
  H      -9.351289      0.487686      4.577204
  H      -7.675675     -1.122004      3.711724
  H      -4.365094     -6.036730      7.346714
  H      -2.798870     -6.870064      7.490835
  H      -3.205023     -5.562514      8.616133
  H      -3.300283     -3.923760      6.770909
  H      -1.013011     -3.549982      6.354616
  H      -1.298507     -4.053552      8.024313
  H      -0.745480     -6.637343      8.560278
  H       1.050933     -8.303003      8.288554
  H       3.488592     -8.264970      5.409339
  H       2.646266     -9.384045      6.493565
  H       3.631636     -9.959907      8.557510
  H       5.366188     -9.610859     10.300475
  H       6.859053     -7.616563     10.195483
  H       6.599251     -5.979370      8.332558
  H       4.856371     -6.326208      6.603105
  H       2.555927     -6.139242      4.890819
  H       0.759119     -4.459223      5.172673
  N      -4.449312     -2.724051      4.837933
  N      -4.621481     -1.702645      5.540395
  H      -5.152607     -0.970018      5.036061
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.218262776113
  N      -3.336260     -3.471794      2.250390
  C      -2.955976     -4.386952      1.170679
  C      -2.697988     -5.779250      1.726106
  N      -3.719715     -6.127395      2.741815
  C      -5.020124     -6.511908      2.140299
  C      -6.146899     -6.237484      3.128988
  N      -5.959755     -4.916743      3.735191
  Mo     -4.105717     -4.239398      3.915087
  N      -2.926069     -5.206833      5.199970
  C      -2.299634     -6.444037      4.722509
  C      -3.220527     -7.127149      3.719131
  H      -2.096417     -7.141641      5.550069
  H      -1.315512     -6.243733      4.260008
  H      -4.094334     -7.530017      4.249773
  H      -2.715660     -7.959100      3.194048
  H      -7.106521     -6.302736      2.586661
  H      -6.178562     -7.032611      3.900228
  H      -5.162382     -5.882253      1.250749
  H      -5.002124     -7.569135      1.817622
  H      -2.033786     -4.051359      0.668210
  H      -3.742015     -4.424358      0.389609
  H      -1.723927     -5.783363      2.232492
  H      -2.673182     -6.537266      0.921870
  C      -3.351077     -1.649776      0.507230
  C      -3.151083     -2.038534      1.974565
  C      -1.790314     -1.526747      2.540216
  C      -0.591546     -2.310505      2.088379
  C      -0.223007     -3.478265      2.771594
  C       0.835048     -4.269338      2.325532
  C       1.584581     -3.906465      1.199784
  C       2.778107     -4.727563      0.763985
  C       4.080572     -4.214619      1.349701
  C       5.065246     -3.651460      0.529065
  C       6.259612     -3.166984      1.070159
  C       6.486411     -3.240982      2.445283
  C       5.509988     -3.800555      3.275059
  C       4.318871     -4.279663      2.730458
  C       1.234404     -2.727186      0.527716
  C       0.161824     -1.946741      0.961583
  C      -8.010890     -5.130480      5.147191
  C      -7.180990     -4.257554      4.201653
  C      -8.032648     -3.722874      3.017196
  C      -9.076933     -2.742820      3.475030
  C     -10.421750     -3.107363      3.630920
  C     -11.358647     -2.205080      4.132883
  C     -10.984819     -0.901528      4.487306
  C     -11.996693      0.057803      5.073262
  C     -12.486160     -0.369587      6.441897
  C     -13.849240     -0.569910      6.691620
  C     -14.296691     -0.967446      7.954966
  C     -13.381573     -1.171010      8.988921
  C     -12.017393     -0.976415      8.749993
  C     -11.575376     -0.582237      7.487433
  C      -9.645822     -0.529431      4.317410
  C      -8.707239     -1.435704      3.823759
  C      -3.330631     -5.918511      7.552315
  C      -2.741804     -4.857502      6.613292
  C      -1.294247     -4.428479      6.996553
  C      -0.186256     -5.441851      6.869926
  C      -0.064775     -6.533420      7.746104
  C       0.955086     -7.471972      7.593199
  C       1.899156     -7.353867      6.563818
  C       3.027548     -8.353583      6.422581
  C       4.104910     -8.155854      7.469189
  C       4.258539     -9.060305      8.526804
  C       5.234410     -8.858538      9.506789
  C       6.074208     -7.745744      9.439606
  C       5.931603     -6.837230      8.386389
  C       4.954469     -7.041196      7.412204
  C       1.798521     -6.252083      5.707105
  C       0.780173     -5.311338      5.863786
  H      -4.323917     -2.004799      0.137157
  H      -2.566439     -2.052686     -0.148499
  H      -3.332417     -0.554575      0.412363
  H      -3.919431     -1.506568      2.555321
  H      -1.679386     -0.464545      2.268968
  H      -1.867217     -1.580708      3.636913
  H      -0.795189     -3.777578      3.652257
  H       1.090414     -5.185784      2.863822
  H       2.854322     -4.722975     -0.333553
  H       2.628336     -5.774792      1.071964
  H       4.893613     -3.594366     -0.548632
  H       7.014956     -2.731361      0.413299
  H       7.418588     -2.864779      2.870026
  H       5.676772     -3.862392      4.352379
  H       3.556420     -4.701827      3.388504
  H       1.811195     -2.414763     -0.346548
  H      -0.096600     -1.035265      0.416697
  H      -7.388502     -5.489263      5.979724
  H      -8.846767     -4.551650      5.564190
  H      -8.437782     -6.003682      4.630309
  H      -6.845688     -3.376239      4.767031
  H      -7.340455     -3.234520      2.312991
  H      -8.509569     -4.562842      2.486986
  H     -10.734324     -4.120044      3.363848
  H     -12.398167     -2.517125      4.261917
  H     -11.539541      1.058191      5.142549
  H     -12.862753      0.153189      4.399443
  H     -14.569010     -0.411850      5.884588
  H     -15.363550     -1.120056      8.129362
  H     -13.727251     -1.482477      9.976115
  H     -11.294167     -1.135403      9.552187
  H     -10.506401     -0.447080      7.302968
  H      -9.333710      0.483717      4.583438
  H      -7.664643     -1.127563      3.706866
  H      -4.393743     -6.066832      7.314852
  H      -2.824053     -6.890707      7.473263
  H      -3.251613     -5.591547      8.599777
  H      -3.335325     -3.944303      6.760105
  H      -1.046559     -3.552084      6.378193
  H      -1.344637     -4.073782      8.040068
  H      -0.774372     -6.647648      8.567644
  H       1.027533     -8.307454      8.294383
  H       3.468590     -8.254744      5.418454
  H       2.631803     -9.377633      6.502232
  H       3.605818     -9.935044      8.581715
  H       5.339230     -9.575159     10.323650
  H       6.838257     -7.586393     10.202344
  H       6.586098     -5.965703      8.323968
  H       4.844473     -6.323513      6.595142
  H       2.532702     -6.128816      4.906330
  H       0.729570     -4.454659      5.189277
  N      -4.440890     -2.725240      4.813476
  N      -4.620351     -1.704736      5.516227
  H      -5.062323     -0.939067      4.975605
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.218415516304
  N      -3.328413     -3.493605      2.201220
  C      -2.936224     -4.410404      1.129189
  C      -2.679020     -5.799238      1.695853
  N      -3.706625     -6.143856      2.706418
  C      -5.006403     -6.520922      2.099288
  C      -6.136852     -6.242411      3.082842
  N      -5.946038     -4.924856      3.695498
  Mo     -4.092852     -4.251022      3.874377
  N      -2.932843     -5.224764      5.171131
  C      -2.300156     -6.459560      4.697410
  C      -3.215179     -7.143457      3.688404
  H      -2.101531     -7.159042      5.524531
  H      -1.312620     -6.259185      4.242709
  H      -4.092476     -7.546067      4.213472
  H      -2.708374     -7.977260      3.167852
  H      -7.094373     -6.300122      2.535897
  H      -6.177251     -7.041237      3.850022
  H      -5.140626     -5.889873      1.209564
  H      -4.993499     -7.577578      1.775040
  H      -2.010352     -4.075744      0.632700
  H      -3.713323     -4.455963      0.339655
  H      -1.708004     -5.799995      2.208218
  H      -2.646723     -6.560900      0.895157
  C      -3.337188     -1.679084      0.448579
  C      -3.160135     -2.058143      1.921262
  C      -1.815711     -1.526302      2.507249
  C      -0.605435     -2.303577      2.074846
  C      -0.238977     -3.467182      2.767160
  C       0.827032     -4.255924      2.334777
  C       1.584563     -3.895788      1.213272
  C       2.782720     -4.716459      0.788535
  C       4.081595     -4.198629      1.377557
  C       5.064237     -3.626635      0.560511
  C       6.254846     -3.136689      1.105390
  C       6.479868     -3.214245      2.480768
  C       5.505542     -3.783138      3.306914
  C       4.318220     -4.267599      2.758508
  C       1.236255     -2.720845      0.532913
  C       0.157073     -1.942046      0.953524
  C      -7.981450     -5.159246      5.128881
  C      -7.164595     -4.274781      4.181570
  C      -8.029586     -3.732159      3.010081
  C      -9.063941     -2.748042      3.483979
  C     -10.407711     -3.111640      3.653673
  C     -11.339772     -2.209394      4.164847
  C     -10.962206     -0.906403      4.516356
  C     -11.968787      0.053627      5.111479
  C     -12.438434     -0.365336      6.490236
  C     -13.799324     -0.544539      6.766684
  C     -14.228458     -0.931744      8.039706
  C     -13.296886     -1.145373      9.056935
  C     -11.934760     -0.971233      8.791636
  C     -11.511078     -0.587753      7.519323
  C      -9.623707     -0.535503      4.334803
  C      -8.689715     -1.441537      3.830519
  C      -3.374484     -5.959729      7.511476
  C      -2.783961     -4.883016      6.592286
  C      -1.350677     -4.437515      7.005340
  C      -0.232385     -5.439304      6.882738
  C      -0.106694     -6.530445      7.759262
  C       0.917419     -7.464584      7.607075
  C       1.862513     -7.341271      6.578943
  C       2.995352     -8.336153      6.439018
  C       4.072186     -8.130759      7.484837
  C       4.219599     -9.023074      8.553635
  C       5.193938     -8.813328      9.533658
  C       6.038252     -7.704589      9.455329
  C       5.902056     -6.808216      8.390663
  C       4.926580     -7.020264      7.416306
  C       1.758267     -6.239122      5.723032
  C       0.734232     -5.303757      5.877622
  H      -4.298518     -2.046677      0.061305
  H      -2.534681     -2.075162     -0.189439
  H      -3.329401     -0.584210      0.348882
  H      -3.948077     -1.533729      2.482510
  H      -1.711376     -0.464288      2.232710
  H      -1.908420     -1.575108      3.602894
  H      -0.819223     -3.765722      3.642725
  H       1.080408     -5.168621      2.880333
  H       2.864261     -4.718273     -0.308648
  H       2.633434     -5.762172      1.101641
  H       4.893804     -3.566661     -0.517188
  H       7.008600     -2.694064      0.451462
  H       7.409031     -2.834035      2.908435
  H       5.671075     -3.848148      4.384212
  H       3.557402     -4.697613      3.413324
  H       1.820115     -2.409887     -0.337165
  H      -0.098889     -1.033303      0.403035
  H      -7.351340     -5.519605      5.954792
  H      -8.816937     -4.587579      5.556247
  H      -8.407990     -6.031193      4.609884
  H      -6.827756     -3.398115      4.752990
  H      -7.345849     -3.246013      2.296656
  H      -8.520059     -4.567845      2.485530
  H     -10.723799     -4.123257      3.386758
  H     -12.378264     -2.521297      4.302133
  H     -11.512732      1.055406      5.169621
  H     -12.843556      0.144543      4.448585
  H     -14.531475     -0.379362      5.972339
  H     -15.293857     -1.068574      8.234713
  H     -13.628249     -1.448440     10.051598
  H     -11.198754     -1.138247      9.580419
  H     -10.444633     -0.469196      7.313874
  H      -9.309709      0.477916      4.597450
  H      -7.647725     -1.133877      3.707125
  H      -4.429679     -6.125747      7.250845
  H      -2.849807     -6.922619      7.438001
  H      -3.324145     -5.638213      8.562308
  H      -3.395267     -3.980870      6.733403
  H      -1.104210     -3.551459      6.400512
  H      -1.420619     -4.096120      8.052283
  H      -0.816414     -6.647448      8.580256
  H       0.992671     -8.299932      8.308043
  H       3.435820     -8.238591      5.434525
  H       2.604102     -9.361677      6.521277
  H       3.563230     -9.894463      8.617092
  H       5.294074     -9.520616     10.359156
  H       6.801018     -7.539243     10.218026
  H       6.560066     -5.940058      8.319564
  H       4.821336     -6.312183      6.590380
  H       2.493005     -6.112172      4.923472
  H       0.679871     -4.447839      5.202449
  N      -4.428684     -2.734066      4.769686
  N      -4.624453     -1.716852      5.475543
  H      -4.980767     -0.926426      4.907867
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.218561393418
  N      -3.330237     -3.501103      2.168677
  C      -2.936449     -4.422884      1.101405
  C      -2.678878     -5.808813      1.675156
  N      -3.705306     -6.148781      2.688467
  C      -5.007430     -6.525486      2.085768
  C      -6.135236     -6.243037      3.071378
  N      -5.942169     -4.923696      3.680228
  Mo     -4.089148     -4.249459      3.849589
  N      -2.933489     -5.222054      5.151523
  C      -2.297675     -6.456295      4.678961
  C      -3.212245     -7.145278      3.672626
  H      -2.096709     -7.154603      5.506426
  H      -1.311749     -6.252764      4.222705
  H      -4.088381     -7.547192      4.200019
  H      -2.704553     -7.980060      3.154598
  H      -7.093457     -6.301318      2.525563
  H      -6.175030     -7.039144      3.841269
  H      -5.142615     -5.896426      1.194843
  H      -4.997877     -7.583144      1.764611
  H      -2.009632     -4.090809      0.604771
  H      -3.712191     -4.472496      0.310951
  H      -1.707938     -5.806030      2.187657
  H      -2.645895     -6.574295      0.878092
  C      -3.335780     -1.697215      0.404939
  C      -3.165157     -2.066848      1.880752
  C      -1.825796     -1.527106      2.470852
  C      -0.610958     -2.305050      2.053009
  C      -0.244978     -3.461385      2.757873
  C       0.825991     -4.250341      2.338864
  C       1.588868     -3.897852      1.218463
  C       2.792402     -4.718145      0.808140
  C       4.084879     -4.196662      1.407617
  C       5.070780     -3.618928      0.598738
  C       6.255164     -3.124675      1.153032
  C       6.470526     -3.203381      2.529846
  C       5.492833     -3.778075      3.347885
  C       4.311872     -4.266957      2.789993
  C       1.240629     -2.730624      0.525469
  C       0.156486     -1.951591      0.932743
  C      -7.963584     -5.157741      5.134447
  C      -7.156982     -4.274827      4.177519
  C      -8.031304     -3.733866      3.012917
  C      -9.064103     -2.751856      3.493730
  C     -10.408118     -3.114420      3.664857
  C     -11.338209     -2.212258      4.179528
  C     -10.957762     -0.911127      4.535440
  C     -11.961566      0.048592      5.134788
  C     -12.422470     -0.368469      6.517267
  C     -13.782291     -0.534952      6.805736
  C     -14.203579     -0.919146      8.082228
  C     -13.264997     -1.142668      9.090741
  C     -11.903728     -0.981358      8.813290
  C     -11.487911     -0.600691      7.537658
  C      -9.618963     -0.542402      4.354388
  C      -8.687451     -1.447641      3.844674
  C      -3.390240     -5.970680      7.484931
  C      -2.796954     -4.887091      6.576098
  C      -1.368847     -4.437935      7.001325
  C      -0.247430     -5.436369      6.880659
  C      -0.122821     -6.529699      7.754480
  C       0.903259     -7.461659      7.602847
  C       1.851737     -7.333412      6.578408
  C       2.986527     -8.326152      6.439096
  C       4.061582     -8.120060      7.486634
  C       4.200085     -9.006799      8.561177
  C       5.171517     -8.796467      9.543824
  C       6.021815     -7.692620      9.462453
  C       5.894607     -6.801941      8.391956
  C       4.922077     -7.014659      7.414890
  C       1.748735     -6.228831      5.725773
  C       0.722197     -5.296129      5.879235
  H      -4.294467     -2.068661      0.014974
  H      -2.529328     -2.095712     -0.226439
  H      -3.329471     -0.602917      0.299453
  H      -3.958100     -1.541500      2.434320
  H      -1.722560     -0.467460      2.186893
  H      -1.924917     -1.566924      3.566229
  H      -0.828992     -3.753760      3.633022
  H       1.078717     -5.157450      2.893871
  H       2.884452     -4.722257     -0.288170
  H       2.641651     -5.762923      1.123442
  H       4.907953     -3.557871     -0.480052
  H       7.011683     -2.677730      0.505305
  H       7.394795     -2.819666      2.964846
  H       5.650749     -3.844175      4.426257
  H       3.548431     -4.701801      3.438574
  H       1.828548     -2.425703     -0.343990
  H      -0.098880     -1.048679      0.372534
  H      -7.324300     -5.517334      5.953572
  H      -8.793765     -4.584960      5.570581
  H      -8.395863     -6.030246      4.621195
  H      -6.815002     -3.396875      4.744014
  H      -7.352636     -3.245199      2.296437
  H      -8.522421     -4.570181      2.490115
  H     -10.726216     -4.124583      3.394869
  H     -12.376974     -2.523106      4.316878
  H     -11.506864      1.051226      5.188497
  H     -12.840614      0.136597      4.477278
  H     -14.519891     -0.362130      6.018088
  H     -15.268402     -1.046025      8.286766
  H     -13.590288     -1.443684     10.088005
  H     -11.162241     -1.156366      9.595144
  H     -10.422217     -0.492002      7.322474
  H      -9.302714      0.469436      4.620305
  H      -7.645034     -1.141224      3.722603
  H      -4.442161     -6.140878      7.214038
  H      -2.859993     -6.930515      7.411873
  H      -3.351147     -5.653166      8.537403
  H      -3.413172     -3.988159      6.717416
  H      -1.121327     -3.549005      6.401328
  H      -1.446923     -4.101651      8.049254
  H      -0.835203     -6.650255      8.572711
  H       0.977425     -8.299139      8.301312
  H       3.428097     -8.227571      5.435289
  H       2.596235     -9.351991      6.521598
  H       3.539193     -9.874553      8.627003
  H       5.264823     -9.499459     10.373748
  H       6.782374     -7.526748     10.227196
  H       6.557496     -5.937745      8.318285
  H       4.824083     -6.311053      6.584272
  H       2.486516     -6.097579      4.929767
  H       0.668677     -4.438138      5.206636
  N      -4.424041     -2.729846      4.740500
  N      -4.626520     -1.713355      5.445883
  H      -4.893010     -0.896552      4.866677
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.218651145065
  N      -3.328624     -3.498237      2.127005
  C      -2.927828     -4.423033      1.063813
  C      -2.673773     -5.809798      1.638818
  N      -3.704172     -6.159578      2.642816
  C      -5.006816     -6.522785      2.037134
  C      -6.137044     -6.249972      3.022028
  N      -5.945604     -4.939003      3.646923
  Mo     -4.096703     -4.250737      3.803117
  N      -2.953452     -5.222238      5.116255
  C      -2.312535     -6.455379      4.644068
  C      -3.217015     -7.150541      3.631556
  H      -2.119832     -7.161044      5.467457
  H      -1.325646     -6.243457      4.195469
  H      -4.095324     -7.550953      4.156195
  H      -2.700854     -7.988221      3.126426
  H      -7.087834     -6.297846      2.460969
  H      -6.187917     -7.053301      3.783093
  H      -5.136923     -5.880452      1.155206
  H      -5.007176     -7.577020      1.703246
  H      -1.992447     -4.098612      0.577264
  H      -3.693424     -4.470324      0.264133
  H      -1.708164     -5.802766      2.161684
  H      -2.624122     -6.570197      0.837079
  C      -3.286668     -1.689329      0.370673
  C      -3.141825     -2.065578      1.847567
  C      -1.807400     -1.539325      2.458786
  C      -0.590628     -2.315806      2.045250
  C      -0.230004     -3.479601      2.741234
  C       0.843610     -4.264206      2.322920
  C       1.612873     -3.902092      1.209641
  C       2.816859     -4.721203      0.796878
  C       4.111314     -4.201878      1.392174
  C       5.090836     -3.616851      0.581496
  C       6.276830     -3.122707      1.131998
  C       6.499752     -3.207869      2.507002
  C       5.528057     -3.790018      3.326883
  C       4.346128     -4.279307      2.772505
  C       1.269860     -2.729097      0.525901
  C       0.183749     -1.953087      0.933595
  C      -7.943173     -5.202487      5.129437
  C      -7.154681     -4.302672      4.176009
  C      -8.034536     -3.735124      3.030521
  C      -9.061884     -2.757973      3.529630
  C     -10.409668     -3.113652      3.693772
  C     -11.336278     -2.210311      4.210850
  C     -10.947380     -0.916422      4.586409
  C     -11.949237      0.045745      5.183394
  C     -12.413285     -0.365343      6.567760
  C     -13.774247     -0.514929      6.856297
  C     -14.199989     -0.892296      8.133256
  C     -13.264451     -1.126120      9.141580
  C     -11.901320     -0.981310      8.863988
  C     -11.481244     -0.606929      7.588455
  C      -9.604542     -0.559278      4.422270
  C      -8.677729     -1.463551      3.901633
  C      -3.429565     -6.001871      7.434199
  C      -2.833077     -4.902436      6.548272
  C      -1.415546     -4.444407      6.991726
  C      -0.289114     -5.439420      6.884167
  C      -0.156480     -6.519518      7.773299
  C       0.875728     -7.445931      7.633602
  C       1.822656     -7.325363      6.606264
  C       2.963259     -8.313120      6.481669
  C       4.038378     -8.088758      7.525903
  C       4.174192     -8.959417      8.613621
  C       5.143163     -8.735254      9.595361
  C       5.993530     -7.632971      9.499870
  C       5.868775     -6.758293      8.415999
  C       4.898921     -6.985028      7.439923
  C       1.711309     -6.234467      5.738852
  C       0.677598     -5.307697      5.879766
  H      -4.242880     -2.049037     -0.035622
  H      -2.473983     -2.094402     -0.248254
  H      -3.267823     -0.594555      0.272502
  H      -3.939004     -1.535324      2.391530
  H      -1.700857     -0.478611      2.179760
  H      -1.915488     -1.588554      3.552734
  H      -0.820143     -3.777571      3.610464
  H       1.092140     -5.176586      2.871159
  H       2.906575     -4.720867     -0.299665
  H       2.665234     -5.765049      1.114468
  H       4.922263     -3.550147     -0.496165
  H       7.028741     -2.670499      0.482449
  H       7.425032     -2.823382      2.939219
  H       5.691922     -3.861457      4.404111
  H       3.587554     -4.721216      3.422550
  H       1.864606     -2.416763     -0.336368
  H      -0.065967     -1.044376      0.380262
  H      -7.290818     -5.562263      5.938107
  H      -8.774296     -4.641858      5.579675
  H      -8.367380     -6.075553      4.610577
  H      -6.805663     -3.434682      4.753795
  H      -7.350205     -3.229792      2.331421
  H      -8.523753     -4.557522      2.484707
  H     -10.735470     -4.117145      3.408076
  H     -12.377976     -2.516506      4.335946
  H     -11.495927      1.049031      5.233352
  H     -12.828787      0.126995      4.525842
  H     -14.509621     -0.333402      6.068338
  H     -15.266282     -1.005713      8.338413
  H     -13.593559     -1.422566     10.139027
  H     -11.161919     -1.164355      9.646051
  H     -10.414527     -0.508933      7.372696
  H      -9.280679      0.446497      4.701966
  H      -7.632730     -1.161079      3.792654
  H      -4.471935     -6.186387      7.137041
  H      -2.882032     -6.952203      7.366948
  H      -3.421021     -5.688629      8.488603
  H      -3.461013     -4.011533      6.694077
  H      -1.164593     -3.558273      6.389616
  H      -1.508502     -4.106655      8.037697
  H      -0.865406     -6.631619      8.595983
  H       0.957358     -8.272511      8.344102
  H       3.403882     -8.229814      5.476289
  H       2.575640     -9.338018      6.586634
  H       3.513443     -9.826461      8.690345
  H       5.234649     -9.425965     10.435803
  H       6.752225     -7.455688     10.263959
  H       6.531958     -5.895269      8.331048
  H       4.803081     -6.293237      6.599075
  H       2.449525     -6.105253      4.942907
  H       0.619902     -4.458336      5.196543
  N      -4.440834     -2.741565      4.701188
  N      -4.672901     -1.736392      5.413626
  H      -4.867406     -0.893434      4.845298
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.218781991734
  N      -3.323877     -3.502604      2.107111
  C      -2.924430     -4.432523      1.049407
  C      -2.673035     -5.815836      1.632186
  N      -3.702918     -6.152251      2.641627
  C      -5.006764     -6.519609      2.039128
  C      -6.134327     -6.236257      3.024181
  N      -5.937569     -4.921215      3.639240
  Mo     -4.086652     -4.240655      3.792588
  N      -2.947655     -5.212186      5.108981
  C      -2.308073     -6.447414      4.641066
  C      -3.215777     -7.142842      3.632336
  H      -2.110875     -7.146418      5.468813
  H      -1.321810     -6.239549      4.188284
  H      -4.094215     -7.541368      4.158447
  H      -2.703189     -7.981066      3.124644
  H      -7.089181     -6.286896      2.470770
  H      -6.182169     -7.034380      3.791306
  H      -5.138009     -5.885676      1.151174
  H      -5.006258     -7.576570      1.714504
  H      -1.990478     -4.109023      0.559817
  H      -3.692281     -4.483775      0.251605
  H      -1.705315     -5.809487      2.150949
  H      -2.632660     -6.583880      0.837564
  C      -3.293466     -1.707594      0.336367
  C      -3.146017     -2.070981      1.816274
  C      -1.813384     -1.533465      2.423037
  C      -0.594644     -2.313227      2.021188
  C      -0.235565     -3.467909      2.732364
  C       0.839312     -4.257522      2.326072
  C       1.612354     -3.908281      1.211503
  C       2.818381     -4.731435      0.813313
  C       4.107606     -4.208407      1.417577
  C       5.092771     -3.623493      0.613282
  C       6.273801     -3.126783      1.172142
  C       6.486297     -3.209643      2.549029
  C       5.509151     -3.791479      3.362553
  C       4.331846     -4.283164      2.799962
  C       1.271239     -2.742928      0.512681
  C       0.183473     -1.962717      0.907796
  C      -7.933072     -5.176828      5.125971
  C      -7.145064     -4.281397      4.167018
  C      -8.034389     -3.724982      3.022338
  C      -9.064298     -2.752157      3.526002
  C     -10.409705     -3.113099      3.692332
  C     -11.337200     -2.215420      4.218580
  C     -10.952145     -0.921087      4.595397
  C     -11.954421      0.034385      5.202757
  C     -12.408396     -0.385150      6.587430
  C     -13.767711     -0.534320      6.885876
  C     -14.184095     -0.917996      8.164048
  C     -13.240888     -1.158451      9.163960
  C     -11.879805     -1.014334      8.876410
  C     -11.468948     -0.633898      7.599405
  C      -9.611564     -0.556550      4.424643
  C      -8.683017     -1.456540      3.900271
  C      -3.434919     -5.983401      7.429021
  C      -2.833694     -4.889168      6.539054
  C      -1.414964     -4.435171      6.986995
  C      -0.289677     -5.431053      6.879210
  C      -0.164223     -6.516047      7.763086
  C       0.866263     -7.444719      7.623752
  C       1.818317     -7.321375      6.601851
  C       2.957615     -8.310881      6.476435
  C       4.029203     -8.090710      7.524834
  C       4.157133     -8.959410      8.615291
  C       5.123729     -8.737089      9.599810
  C       5.979829     -7.638998      9.504423
  C       5.863209     -6.766547      8.417986
  C       4.895431     -6.991191      7.439095
  C       1.713865     -6.225487      5.739022
  C       0.682580     -5.296165      5.880041
  H      -4.248154     -2.075841     -0.065971
  H      -2.479500     -2.113396     -0.280373
  H      -3.280225     -0.613665      0.227924
  H      -3.945366     -1.539803      2.355829
  H      -1.706249     -0.475181      2.135022
  H      -1.924856     -1.571161      3.517249
  H      -0.827760     -3.756723      3.603403
  H       1.086649     -5.163235      2.885884
  H       2.917068     -4.739130     -0.282413
  H       2.663865     -5.773834      1.134443
  H       4.932519     -3.559139     -0.465790
  H       7.030176     -2.674664      0.527707
  H       7.407993     -2.823660      2.987619
  H       5.664964     -3.861128      4.441094
  H       3.568811     -4.724509      3.444889
  H       1.867823     -2.440502     -0.351842
  H      -0.065657     -1.061062      0.342672
  H      -7.278708     -5.540679      5.931417
  H      -8.758477     -4.611306      5.580528
  H      -8.367619     -6.047244      4.610875
  H      -6.795036     -3.409767      4.738262
  H      -7.360231     -3.221248      2.311876
  H      -8.525064     -4.553552      2.487035
  H     -10.732068     -4.117306      3.405309
  H     -12.377341     -2.525186      4.348228
  H     -11.504002      1.039007      5.254981
  H     -12.838021      0.117877      4.550733
  H     -14.509050     -0.347989      6.104711
  H     -15.248952     -1.031304      8.376688
  H     -13.562521     -1.459654     10.162439
  H     -11.134607     -1.202590      9.651740
  H     -10.403667     -0.536950      7.376090
  H      -9.290653      0.449406      4.707150
  H      -7.639181     -1.151324      3.787839
  H      -4.478068     -6.164962      7.132692
  H      -2.890710     -6.936099      7.365474
  H      -3.424938     -5.667725      8.482782
  H      -3.457908     -3.995033      6.678534
  H      -1.161482     -3.545841      6.390244
  H      -1.509710     -4.101255      8.034096
  H      -0.879331     -6.631819      8.579918
  H       0.941485     -8.275776      8.329807
  H       3.401415     -8.222298      5.472823
  H       2.569500     -9.336442      6.572530
  H       3.492100     -9.823190      8.692013
  H       5.208997     -9.426143     10.442287
  H       6.736803     -7.463459     10.270655
  H       6.531025     -5.907083      8.333066
  H       4.806234     -6.301649      6.595637
  H       2.455132     -6.096324      4.945857
  H       0.628915     -4.443918      5.199984
  N      -4.422715     -2.722185      4.681150
  N      -4.649388     -1.712794      5.387721
  H      -4.760333     -0.858352      4.812838
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.218834225751
  N      -3.311683     -3.488760      2.100419
  C      -2.919630     -4.424821      1.045493
  C      -2.674340     -5.807552      1.632019
  N      -3.703411     -6.135591      2.644796
  C      -5.009900     -6.499668      2.046648
  C      -6.133702     -6.209519      3.033832
  N      -5.930665     -4.893877      3.644798
  Mo     -4.077447     -4.217327      3.788903
  N      -2.941389     -5.188395      5.107611
  C      -2.307695     -6.428481      4.643746
  C      -3.218791     -7.124133      3.638551
  H      -2.111209     -7.123905      5.474574
  H      -1.321575     -6.225876      4.188135
  H      -4.098068     -7.517577      4.167129
  H      -2.709420     -7.965792      3.133332
  H      -7.090286     -6.258359      2.483246
  H      -6.182173     -7.005262      3.803459
  H      -5.141338     -5.867628      1.157350
  H      -5.014186     -7.557557      1.724953
  H      -1.984973     -4.107787      0.553013
  H      -3.689865     -4.474163      0.249809
  H      -1.705270     -5.804082      2.148332
  H      -2.640100     -6.578663      0.840120
  C      -3.271030     -1.698822      0.325707
  C      -3.121988     -2.059585      1.806103
  C      -1.783515     -1.530997      2.407945
  C      -0.570969     -2.319910      2.005461
  C      -0.218513     -3.474909      2.719065
  C       0.850874     -4.272362      2.313898
  C       1.625515     -3.930455      1.198247
  C       2.826961     -4.761416      0.802548
  C       4.117303     -4.247780      1.412633
  C       5.107997     -3.664966      0.613559
  C       6.290013     -3.176966      1.177903
  C       6.498038     -3.266637      2.555047
  C       5.515397     -3.846350      3.363381
  C       4.337061     -4.329301      2.795351
  C       1.291067     -2.764638      0.496683
  C       0.208315     -1.976875      0.890533
  C      -7.918668     -5.147012      5.141898
  C      -7.134398     -4.252029      4.179510
  C      -8.029514     -3.696123      3.038998
  C      -9.069094     -2.736149      3.547683
  C     -10.413575     -3.106634      3.698116
  C     -11.351237     -2.219534      4.224332
  C     -10.977553     -0.926802      4.617504
  C     -11.992685      0.017592      5.220869
  C     -12.461360     -0.414567      6.596782
  C     -13.823816     -0.571839      6.876693
  C     -14.254985     -0.966319      8.146607
  C     -13.323707     -1.209581      9.156980
  C     -11.959759     -1.057355      8.888037
  C     -11.534117     -0.666143      7.619129
  C      -9.637262     -0.553123      4.464328
  C      -8.698557     -1.442358      3.939549
  C      -3.427341     -5.946881      7.432163
  C      -2.821303     -4.860676      6.535430
  C      -1.398019     -4.414342      6.978393
  C      -0.277842     -5.416161      6.871093
  C      -0.156670     -6.500343      7.756440
  C       0.870074     -7.433403      7.618428
  C       1.822410     -7.315516      6.596290
  C       2.958292     -8.309220      6.472281
  C       4.031740     -8.089172      7.518709
  C       4.156009     -8.952687      8.613771
  C       5.124370     -8.730021      9.596407
  C       5.986078     -7.636853      9.494512
  C       5.873212     -6.769733      8.403521
  C       4.903544     -6.994624      7.426511
  C       1.722007     -6.220715      5.731503
  C       0.694796     -5.286863      5.871408
  H      -4.230013     -2.060620     -0.072234
  H      -2.462609     -2.113139     -0.292598
  H      -3.249264     -0.605351      0.214103
  H      -3.915027     -1.520356      2.346958
  H      -1.669036     -0.474034      2.117853
  H      -1.892826     -1.566127      3.502521
  H      -0.811536     -3.757462      3.591596
  H       1.093229     -5.178006      2.875985
  H       2.929301     -4.767972     -0.292828
  H       2.664273     -5.803295      1.121275
  H       4.951379     -3.595432     -0.465725
  H       7.050738     -2.726395      0.537508
  H       7.420601     -2.887567      2.997848
  H       5.667712     -3.921304      4.442079
  H       3.569717     -4.768968      3.436287
  H       1.888748     -2.468074     -0.369112
  H      -0.035847     -1.075313      0.323072
  H      -7.259925     -5.514128      5.942419
  H      -8.739581     -4.580078      5.602728
  H      -8.359163     -6.015433      4.628531
  H      -6.780636     -3.380429      4.748340
  H      -7.359658     -3.182355      2.331505
  H      -8.512148     -4.525923      2.498329
  H     -10.727488     -4.109534      3.397442
  H     -12.391009     -2.536013      4.340061
  H     -11.549992      1.024957      5.285046
  H     -12.869400      0.099757      4.559394
  H     -14.555972     -0.383322      6.087433
  H     -15.321992     -1.085867      8.344585
  H     -13.656824     -1.519257     10.149088
  H     -11.223818     -1.247530      9.671710
  H     -10.466570     -0.562183      7.410749
  H      -9.324592      0.451640      4.760011
  H      -7.655621     -1.129953      3.839327
  H      -4.472325     -6.123133      7.139126
  H      -2.888961     -6.903155      7.372400
  H      -3.412824     -5.625905      8.484277
  H      -3.438536     -3.961334      6.672813
  H      -1.140964     -3.527892      6.378852
  H      -1.488465     -4.076909      8.024754
  H      -0.872492     -6.612291      8.573201
  H       0.942053     -8.263720      8.325713
  H       3.400977     -8.224474      5.467851
  H       2.567136     -9.333315      6.571510
  H       3.486692     -9.812680      8.695708
  H       5.206699     -9.414943     10.442544
  H       6.744505     -7.461039     10.259256
  H       6.545444     -5.914234      8.313449
  H       4.817492     -6.309280      6.579286
  H       2.463389     -6.096116      4.937692
  H       0.644421     -4.435726      5.189753
  N      -4.402829     -2.694673      4.673921
  N      -4.626212     -1.683798      5.378555
  H      -4.692290     -0.822926      4.806412
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.218897127909
  N      -3.289522     -3.463555      2.102397
  C      -2.906507     -4.407386      1.051223
  C      -2.671884     -5.790147      1.642357
  N      -3.704148     -6.107989      2.654801
  C      -5.010950     -6.467893      2.055848
  C      -6.134620     -6.170908      3.041051
  N      -5.925006     -4.856619      3.651042
  Mo     -4.069594     -4.182625      3.788227
  N      -2.938430     -5.148960      5.112714
  C      -2.314460     -6.397979      4.659254
  C      -3.227888     -7.092814      3.656088
  H      -2.123603     -7.086558      5.496936
  H      -1.325704     -6.207362      4.203580
  H      -4.111010     -7.478029      4.184434
  H      -2.722091     -7.940316      3.157120
  H      -7.091416     -6.215605      2.490679
  H      -6.187656     -6.966276      3.811029
  H      -5.139219     -5.837059      1.165148
  H      -5.018807     -7.526253      1.735754
  H      -1.970292     -4.099338      0.556245
  H      -3.678780     -4.453201      0.257152
  H      -1.702601     -5.792045      2.158318
  H      -2.643954     -6.564560      0.853544
  C      -3.229753     -1.676757      0.327441
  C      -3.077538     -2.037979      1.807493
  C      -1.727844     -1.528413      2.400696
  C      -0.527493     -2.331092      1.988994
  C      -0.185456     -3.490413      2.699947
  C       0.872162     -4.300916      2.289477
  C       1.645845     -3.967374      1.170710
  C       2.835492     -4.812505      0.769267
  C       4.133887     -4.312951      1.374379
  C       5.127125     -3.738405      0.572246
  C       6.316539     -3.263864      1.132685
  C       6.529726     -3.359395      2.508728
  C       5.544828     -3.931081      3.320041
  C       4.358912     -4.400363      2.756007
  C       1.322152     -2.796547      0.471413
  C       0.250831     -1.996057      0.870706
  C      -7.911294     -5.111934      5.150664
  C      -7.124888     -4.213083      4.192916
  C      -8.022257     -3.648812      3.057726
  C      -9.072567     -2.705271      3.575512
  C     -10.417141     -3.084380      3.697068
  C     -11.366468     -2.212916      4.228969
  C     -11.004728     -0.927639      4.655612
  C     -12.034805     -0.000054      5.260190
  C     -12.533533     -0.465059      6.614343
  C     -13.901796     -0.637045      6.856606
  C     -14.361978     -1.062018      8.106342
  C     -13.454534     -1.321703      9.134379
  C     -12.085380     -1.155335      8.903024
  C     -11.630716     -0.733725      7.653862
  C      -9.663551     -0.544897      4.531665
  C      -8.712966     -1.418625      4.001986
  C      -3.416254     -5.873732      7.449540
  C      -2.804225     -4.805930      6.534229
  C      -1.372234     -4.372005      6.964666
  C      -0.260812     -5.383962      6.860296
  C      -0.148178     -6.466053      7.749347
  C       0.872216     -7.406976      7.615830
  C       1.826591     -7.299340      6.594676
  C       2.956729     -8.300312      6.475603
  C       4.027782     -8.084510      7.525178
  C       4.146540     -8.948300      8.620795
  C       5.113455     -8.728731      9.605597
  C       5.979441     -7.638597      9.505355
  C       5.872184     -6.771304      8.413978
  C       4.903737     -6.992961      7.434803
  C       1.734435     -6.206977      5.725503
  C       0.713985     -5.265217      5.861015
  H      -4.195961     -2.026816     -0.063481
  H      -2.431086     -2.103492     -0.295054
  H      -3.193775     -0.583969      0.212823
  H      -3.858200     -1.485889      2.352886
  H      -1.601348     -0.471987      2.113853
  H      -1.830944     -1.565616      3.495910
  H      -0.777925     -3.765495      3.575078
  H       1.106628     -5.209234      2.850656
  H       2.932634     -4.821537     -0.326544
  H       2.662359     -5.852495      1.088530
  H       4.966602     -3.664606     -0.506147
  H       7.078996     -2.819412      0.490120
  H       7.458209     -2.991255      2.948342
  H       5.701381     -4.010738      4.397784
  H       3.589906     -4.833761      3.399018
  H       1.919131     -2.506585     -0.397055
  H       0.014631     -1.091391      0.304847
  H      -7.252291     -5.489918      5.946071
  H      -8.727597     -4.544392      5.618605
  H      -8.359359     -5.973248      4.632178
  H      -6.767232     -3.345953      4.765881
  H      -7.355291     -3.121317      2.357464
  H      -8.496400     -4.475840      2.505442
  H     -10.721815     -4.081803      3.369925
  H     -12.406678     -2.535349      4.321929
  H     -11.596273      1.006489      5.357059
  H     -12.897244      0.096234      4.581969
  H     -14.615472     -0.435872      6.053736
  H     -15.432768     -1.192375      8.274699
  H     -13.810158     -1.655036     10.110855
  H     -11.368047     -1.358209      9.700623
  H     -10.559008     -0.618880      7.475083
  H      -9.359480      0.453865      4.855144
  H      -7.670058     -1.100074      3.922749
  H      -4.464625     -6.043235      7.164779
  H      -2.887386     -6.835971      7.401149
  H      -3.392426     -5.538129      8.496925
  H      -3.408569     -3.897045      6.664972
  H      -1.109862     -3.491659      6.358270
  H      -1.453710     -4.025909      8.009028
  H      -0.866269     -6.570714      8.565029
  H       0.937614     -8.235231      8.326169
  H       3.402986     -8.218371      5.472459
  H       2.559951     -9.322374      6.573006
  H       3.473850     -9.805735      8.701681
  H       5.191317     -9.413637     10.452139
  H       6.736757     -7.465272     10.271744
  H       6.547575     -5.918176      8.325315
  H       4.821940     -6.307521      6.587270
  H       2.476777     -6.091334      4.931318
  H       0.670806     -4.416757      5.175730
  N      -4.384914     -2.654601      4.669011
  N      -4.607041     -1.641640      5.370450
  H      -4.654355     -0.780278      4.796703
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.218947154169
  N      -3.270965     -3.452607      2.093808
  C      -2.889144     -4.401364      1.046704
  C      -2.663452     -5.783774      1.642927
  N      -3.701538     -6.095734      2.650988
  C      -5.007748     -6.448532      2.047518
  C      -6.133734     -6.148564      3.029087
  N      -5.919231     -4.838196      3.644956
  Mo     -4.063107     -4.165307      3.777463
  N      -2.943631     -5.131143      5.110509
  C      -2.323129     -6.384426      4.663195
  C      -3.234613     -7.078826      3.657933
  H      -2.139257     -7.071315      5.503759
  H      -1.331564     -6.199223      4.211662
  H      -4.121824     -7.458923      4.183039
  H      -2.729268     -7.930304      3.165250
  H      -7.088135     -6.185652      2.473817
  H      -6.195347     -6.946674      3.795669
  H      -5.129725     -5.815103      1.157777
  H      -5.020220     -7.506125      1.724903
  H      -1.949110     -4.100436      0.554515
  H      -3.658082     -4.445689      0.249455
  H      -1.696448     -5.788260      2.163296
  H      -2.634677     -6.560045      0.855878
  C      -3.191976     -1.667200      0.319844
  C      -3.045184     -2.029250      1.800320
  C      -1.692091     -1.531056      2.394725
  C      -0.497460     -2.340065      1.978831
  C      -0.159143     -3.501556      2.688167
  C       0.892553     -4.317951      2.273928
  C       1.662645     -3.989183      1.151151
  C       2.844351     -4.842189      0.742340
  C       4.150819     -4.347677      1.333806
  C       5.136148     -3.772921      0.522171
  C       6.332648     -3.302104      1.070629
  C       6.560926     -3.401646      2.443995
  C       5.584088     -3.973832      3.264689
  C       4.391163     -4.439453      2.712541
  C       1.342515     -2.816531      0.453292
  C       0.278104     -2.009396      0.857427
  C      -7.900668     -5.103376      5.150920
  C      -7.114821     -4.197191      4.199761
  C      -8.012656     -3.617091      3.073441
  C      -9.064640     -2.681394      3.602065
  C     -10.412227     -3.057619      3.696452
  C     -11.365785     -2.194457      4.234262
  C     -11.004952     -0.921101      4.695772
  C     -12.040852     -0.002500      5.304216
  C     -12.565895     -0.493892      6.639026
  C     -13.939514     -0.660219      6.853749
  C     -14.424865     -1.108541      8.085664
  C     -13.537661     -1.397878      9.123428
  C     -12.163417     -1.237715      8.919501
  C     -11.683651     -0.792685      7.687915
  C      -9.660201     -0.542038      4.601229
  C      -8.705502     -1.406874      4.064048
  C      -3.431962     -5.848646      7.447825
  C      -2.813098     -4.785371      6.531747
  C      -1.381295     -4.355067      6.966198
  C      -0.272002     -5.369811      6.866431
  C      -0.160713     -6.447754      7.760866
  C       0.858563     -7.390638      7.632118
  C       1.812914     -7.289392      6.610256
  C       2.942670     -8.291437      6.496542
  C       4.012904     -8.071186      7.546003
  C       4.128371     -8.927971      8.647461
  C       5.094117     -8.703657      9.632361
  C       5.962151     -7.615674      9.526409
  C       5.858193     -6.755368      8.429151
  C       4.890964     -6.981826      7.449845
  C       1.721695     -6.201559      5.735440
  C       0.702583     -5.257722      5.866203
  H      -4.160327     -2.009975     -0.072205
  H      -2.395708     -2.101030     -0.300821
  H      -3.147006     -0.574839      0.204558
  H      -3.822062     -1.470303      2.344334
  H      -1.559427     -0.474566      2.111003
  H      -1.794276     -1.571537      3.489922
  H      -0.749893     -3.772632      3.565627
  H       1.124136     -5.227132      2.834909
  H       2.931500     -4.855629     -0.354280
  H       2.668245     -5.879955      1.067007
  H       4.963795     -3.695918     -0.554172
  H       7.088788     -2.857418      0.420808
  H       7.494953     -3.036464      2.874224
  H       5.752613     -4.056924      4.340376
  H       3.628589     -4.873671      3.362590
  H       1.937269     -2.530249     -0.417931
  H       0.044996     -1.103313      0.292581
  H      -7.239708     -5.494277      5.938423
  H      -8.711398     -4.536908      5.629698
  H      -8.356240     -5.956058      4.624837
  H      -6.752270     -3.337543      4.780863
  H      -7.345046     -3.080031      2.381153
  H      -8.485681     -4.436612      2.509157
  H     -10.716034     -4.045950      3.342033
  H     -12.408565     -2.514308      4.304633
  H     -11.599579      0.999535      5.430731
  H     -12.891007      0.112623      4.613562
  H     -14.637449     -0.435932      6.043195
  H     -15.499426     -1.233814      8.232466
  H     -13.912937     -1.749431     10.086060
  H     -11.461753     -1.463892      9.724735
  H     -10.608133     -0.682784      7.530452
  H      -9.356699      0.447115      4.953392
  H      -7.660110     -1.091570      4.008358
  H      -4.478514     -6.019119      7.156908
  H      -2.903147     -6.811276      7.408237
  H      -3.415220     -5.507437      8.493534
  H      -3.414589     -3.874034      6.658532
  H      -1.114743     -3.476363      6.359277
  H      -1.465028     -4.007309      8.009850
  H      -0.878243     -6.546794      8.577734
  H       0.923418     -8.214922      8.347088
  H       3.389756     -8.213951      5.493417
  H       2.545360     -9.312890      6.598161
  H       3.454088     -9.783722      8.732892
  H       5.169467     -9.383142     10.483486
  H       6.718518     -7.438637     10.292887
  H       6.535119     -5.903933      8.336047
  H       4.811510     -6.301710      6.597808
  H       2.464186     -6.090818      4.940814
  H       0.661099     -4.412977      5.176278
  N      -4.375935     -2.636407      4.656958
  N      -4.609373     -1.625981      5.359028
  H      -4.592240     -0.755836      4.797094
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.218989315829
  N      -3.247842     -3.428653      2.111178
  C      -2.877321     -4.383706      1.065010
  C      -2.661852     -5.766272      1.664679
  N      -3.703529     -6.069187      2.671903
  C      -5.010205     -6.416525      2.066952
  C      -6.136501     -6.110625      3.046072
  N      -5.914981     -4.802648      3.663757
  Mo     -4.056258     -4.133355      3.790685
  N      -2.941305     -5.096502      5.127806
  C      -2.329329     -6.356574      4.687259
  C      -3.244134     -7.049814      3.684510
  H      -2.152460     -7.039943      5.532212
  H      -1.335511     -6.181092      4.236944
  H      -4.134462     -7.422277      4.209738
  H      -2.742907     -7.906902      3.197291
  H      -7.089739     -6.141073      2.488258
  H      -6.205752     -6.909438      3.811376
  H      -5.127386     -5.782752      1.176740
  H      -5.027283     -7.474068      1.744274
  H      -1.936243     -4.092402      0.569304
  H      -3.648850     -4.423681      0.270192
  H      -1.695492     -5.776113      2.186000
  H      -2.637753     -6.544589      0.879441
  C      -3.155202     -1.643551      0.339260
  C      -3.000190     -2.009421      1.818150
  C      -1.634357     -1.534122      2.401443
  C      -0.454233     -2.357429      1.972148
  C      -0.122913     -3.523222      2.677800
  C       0.915951     -4.351451      2.254942
  C       1.679704     -4.030930      1.125462
  C       2.848794     -4.896094      0.706068
  C       4.165280     -4.415581      1.286618
  C       5.145805     -3.841804      0.468493
  C       6.351065     -3.382431      1.007495
  C       6.593029     -3.492585      2.377740
  C       5.621148     -4.064086      3.204836
  C       4.419566     -4.518393      2.662087
  C       1.366248     -2.854760      0.430444
  C       0.314856     -2.035381      0.843835
  C      -7.899586     -5.066533      5.166495
  C      -7.106630     -4.158245      4.223489
  C      -7.997623     -3.563901      3.099912
  C      -9.059280     -2.640964      3.631683
  C     -10.409296     -3.017035      3.680977
  C     -11.375123     -2.168055      4.219437
  C     -11.023975     -0.909994      4.727759
  C     -12.074048     -0.007291      5.335930
  C     -12.640119     -0.539145      6.637925
  C     -14.019928     -0.709818      6.805010
  C     -14.543555     -1.194793      8.006989
  C     -13.689159     -1.517184      9.062456
  C     -12.309114     -1.353316      8.905988
  C     -11.791095     -0.871657      7.703944
  C      -9.676521     -0.531348      4.679100
  C      -8.709625     -1.381470      4.140123
  C      -3.422887     -5.791860      7.473289
  C      -2.798932     -4.741493      6.545405
  C      -1.361039     -4.320721      6.969300
  C      -0.258045     -5.342380      6.868536
  C      -0.149518     -6.419552      7.764443
  C       0.865203     -7.367381      7.634897
  C       1.817127     -7.272747      6.610107
  C       2.942537     -8.279516      6.494901
  C       4.017159     -8.060420      7.540089
  C       4.134929     -8.915503      8.642602
  C       5.105008     -8.691564      9.623398
  C       5.974943     -7.605611      9.512265
  C       5.868619     -6.746935      8.413881
  C       4.897225     -6.973130      7.438654
  C       1.728551     -6.185992      5.733701
  C       0.714701     -5.236740      5.865773
  H      -4.132605     -1.971536     -0.043023
  H      -2.372142     -2.090053     -0.289252
  H      -3.094205     -0.552028      0.223179
  H      -3.762567     -1.438608      2.370272
  H      -1.490060     -0.478163      2.121335
  H      -1.726896     -1.578376      3.497424
  H      -0.709470     -3.787454      3.560009
  H       1.141988     -5.262767      2.814766
  H       2.926350     -4.909607     -0.391299
  H       2.664752     -5.932256      1.031424
  H       4.962559     -3.756244     -0.605429
  H       7.103286     -2.938291      0.352721
  H       7.533905     -3.136343      2.800545
  H       5.800504     -4.155773      4.278098
  H       3.661020     -4.952413      3.317124
  H       1.956754     -2.575010     -0.445836
  H       0.087743     -1.126169      0.281539
  H      -7.241504     -5.472691      5.948625
  H      -8.703697     -4.496788      5.652540
  H      -8.365397     -5.908755      4.632400
  H      -6.739201     -3.305702      4.811994
  H      -7.326240     -3.015069      2.420528
  H      -8.462488     -4.377233      2.519902
  H     -10.704929     -3.994134      3.290281
  H     -12.419957     -2.487228      4.253930
  H     -11.632858      0.987940      5.508157
  H     -12.902980      0.133915      4.624635
  H     -14.692390     -0.459666      5.980575
  H     -15.622280     -1.322667      8.116505
  H     -14.094335     -1.897207     10.001903
  H     -11.632828     -1.605292      9.725201
  H     -10.710966     -0.758929      7.583665
  H      -9.380892      0.445707      5.069632
  H      -7.662537     -1.067432      4.120253
  H      -4.472117     -5.955922      7.188318
  H      -2.902746     -6.759460      7.440144
  H      -3.398768     -5.441512      8.515856
  H      -3.390635     -3.823411      6.669560
  H      -1.091631     -3.446547      6.357062
  H      -1.436626     -3.967263      8.011726
  H      -0.864737     -6.513573      8.583914
  H       0.928210     -8.190383      8.351548
  H       3.386536     -8.205589      5.490093
  H       2.541955     -9.299410      6.599677
  H       3.459189     -9.769738      8.732079
  H       5.182187     -9.369782     10.475409
  H       6.734615     -7.428887     10.275584
  H       6.546898     -5.896990      8.316773
  H       4.815584     -6.294077      6.585922
  H       2.469616     -6.080193      4.937032
  H       0.676516     -4.393180      5.174314
  N      -4.363786     -2.602269      4.667287
  N      -4.601245     -1.592515      5.369599
  H      -4.558270     -0.719784      4.813494
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.219025722459
  N      -3.226730     -3.407360      2.134110
  C      -2.869704     -4.367437      1.087315
  C      -2.661617     -5.749621      1.690170
  N      -3.704466     -6.042929      2.699406
  C      -5.012323     -6.386848      2.094989
  C      -6.137744     -6.074087      3.072571
  N      -5.908791     -4.767605      3.690523
  Mo     -4.047073     -4.103624      3.811675
  N      -2.933456     -5.064372      5.150345
  C      -2.329211     -6.329770      4.714261
  C      -3.249275     -7.021946      3.715775
  H      -2.157419     -7.010683      5.562379
  H      -1.334179     -6.162609      4.263743
  H      -4.141157     -7.387660      4.243061
  H      -2.753446     -7.883941      3.231589
  H      -7.090514     -6.098516      2.513599
  H      -6.213674     -6.872673      3.837552
  H      -5.126080     -5.754541      1.203241
  H      -5.033234     -7.444887      1.774212
  H      -1.929523     -4.084532      0.585267
  H      -3.646082     -4.403673      0.297177
  H      -1.694881     -5.764041      2.210351
  H      -2.643827     -6.530447      0.907261
  C      -3.127641     -1.622004      0.363980
  C      -2.960634     -1.992021      1.840632
  C      -1.581779     -1.538287      2.410204
  C      -0.416586     -2.376195      1.968190
  C      -0.089136     -3.543202      2.673853
  C       0.936910     -4.383268      2.243358
  C       1.690793     -4.074566      1.103974
  C       2.846586     -4.952204      0.673672
  C       4.174281     -4.482524      1.237043
  C       5.143965     -3.905779      0.408154
  C       6.358921     -3.454300      0.931846
  C       6.621682     -3.575477      2.297338
  C       5.660967     -4.150468      3.135036
  C       4.449763     -4.597054      2.607498
  C       1.380838     -2.898076      0.408036
  C       0.342873     -2.066065      0.830122
  C      -7.900424     -5.027388      5.185254
  C      -7.097000     -4.118210      4.252196
  C      -7.977942     -3.508820      3.129522
  C      -9.048490     -2.596483      3.662172
  C     -10.400673     -2.968285      3.661841
  C     -11.378712     -2.132659      4.199043
  C     -11.037356     -0.893234      4.757293
  C     -12.100690     -0.005374      5.364629
  C     -12.712510     -0.581024      6.626450
  C     -14.097899     -0.749025      6.742036
  C     -14.663351     -1.273621      7.907883
  C     -13.845912     -1.639163      8.978496
  C     -12.460593     -1.478579      8.873230
  C     -11.900801     -0.957167      7.707021
  C      -9.687731     -0.518979      4.758318
  C      -8.708710     -1.355019      4.219217
  C      -3.408717     -5.746054      7.501048
  C      -2.782828     -4.703418      6.565644
  C      -1.341348     -4.287899      6.981688
  C      -0.242048     -5.313174      6.876975
  C      -0.135985     -6.393636      7.769302
  C       0.874995     -7.344865      7.635117
  C       1.825611     -7.250646      6.608989
  C       2.946948     -8.261221      6.487903
  C       4.025561     -8.048353      7.530312
  C       4.144373     -8.906574      8.630173
  C       5.118379     -8.687957      9.608364
  C       5.991070     -7.604274      9.497202
  C       5.883660     -6.742387      8.401340
  C       4.908511     -6.963361      7.428733
  C       1.739807     -6.160485      5.736575
  C       0.729691     -5.207930      5.873208
  H      -4.114353     -1.935655     -0.006345
  H      -2.359135     -2.079830     -0.274394
  H      -3.051860     -0.531464      0.247273
  H      -3.708040     -1.410906      2.402316
  H      -1.426356     -0.483452      2.131613
  H      -1.663444     -1.584451      3.507021
  H      -0.668905     -3.798847      3.562903
  H       1.159670     -5.294128      2.805275
  H       2.911026     -4.969013     -0.424527
  H       2.656856     -5.985807      1.003817
  H       4.944208     -3.811331     -0.662093
  H       7.102431     -3.007679      0.268836
  H       7.570153     -3.225381      2.708160
  H       5.856834     -4.251323      4.204594
  H       3.700337     -5.034598      3.270745
  H       1.964157     -2.627683     -0.476006
  H       0.119370     -1.156197      0.267425
  H      -7.247578     -5.450281      5.962786
  H      -8.697451     -4.453022      5.677590
  H      -8.377288     -5.857637      4.642048
  H      -6.725231     -3.273592      4.849353
  H      -7.301254     -2.950474      2.463193
  H      -8.436192     -4.315263      2.534632
  H     -10.687846     -3.931612      3.232492
  H     -12.425290     -2.448050      4.193588
  H     -11.657714      0.978542      5.589419
  H     -12.904361      0.169852      4.632248
  H     -14.741570     -0.464991      5.905615
  H     -15.745764     -1.398584      7.977218
  H     -14.283780     -2.050028      9.889895
  H     -11.812874     -1.764171      9.704437
  H     -10.816626     -0.847165      7.626636
  H      -9.400745      0.443942      5.188460
  H      -7.660398     -1.044931      4.238217
  H      -4.459920     -5.906016      7.220987
  H      -2.894478     -6.716947      7.470484
  H      -3.378704     -5.390796      8.541801
  H      -3.368988     -3.781567      6.688708
  H      -1.071443     -3.415343      6.367318
  H      -1.410784     -3.932795      8.024034
  H      -0.850026     -6.487754      8.589813
  H       0.935735     -8.170398      8.349063
  H       3.388326     -8.186318      5.481975
  H       2.543127     -9.280015      6.591042
  H       3.466485     -9.759133      8.719545
  H       5.196361     -9.368627     10.458367
  H       6.753716     -7.431783     10.258542
  H       6.564049     -5.894109      8.304244
  H       4.825661     -6.281720      6.578171
  H       2.480216     -6.054725      4.939307
  H       0.694242     -4.362276      5.184219
  N      -4.350710     -2.570225      4.685544
  N      -4.592569     -1.561686      5.388824
  H      -4.523019     -0.686539      4.839461
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.219046041440
  N      -3.219207     -3.404497      2.144022
  C      -2.869876     -4.367074      1.096941
  C      -2.663322     -5.748201      1.702508
  N      -3.704958     -6.035240      2.715244
  C      -5.014241     -6.379133      2.113124
  C      -6.138249     -6.060832      3.090390
  N      -5.904934     -4.753812      3.706068
  Mo     -4.041248     -4.094508      3.823641
  N      -2.926238     -5.053784      5.162125
  C      -2.325288     -6.321166      4.727535
  C      -3.249465     -7.013463      3.732776
  H      -2.154935     -7.001568      5.576455
  H      -1.330229     -6.157466      4.275967
  H      -4.141021     -7.375714      4.263030
  H      -2.757633     -7.877963      3.248953
  H      -7.091323     -6.082891      2.531835
  H      -6.217021     -6.857775      3.856778
  H      -5.127190     -5.750000      1.219049
  H      -5.036913     -7.438233      1.796160
  H      -1.931565     -4.087821      0.589364
  H      -3.650214     -4.402870      0.310725
  H      -1.695615     -5.763822      2.220611
  H      -2.649776     -6.531407      0.921942
  C      -3.123382     -1.620729      0.371859
  C      -2.948983     -1.990505      1.847667
  C      -1.565192     -1.542585      2.409975
  C      -0.405575     -2.386585      1.964914
  C      -0.078369     -3.551849      2.673601
  C       0.943257     -4.396784      2.242232
  C       1.692389     -4.095403      1.097784
  C       2.843130     -4.978321      0.664629
  C       4.174950     -4.511541      1.220208
  C       5.135431     -3.923966      0.388194
  C       6.353513     -3.473436      0.905277
  C       6.628824     -3.606512      2.267186
  C       5.677597     -4.192797      3.107867
  C       4.463262     -4.638520      2.586890
  C       1.382508     -2.921048      0.398382
  C       0.349301     -2.083768      0.821875
  C      -7.901982     -5.008349      5.194801
  C      -7.091318     -4.100175      4.267013
  C      -7.965730     -3.482823      3.144042
  C      -9.037833     -2.572043      3.676817
  C     -10.391692     -2.937511      3.653077
  C     -11.373265     -2.106020      4.190147
  C     -11.033652     -0.877214      4.772572
  C     -12.100140      0.006006      5.381460
  C     -12.738294     -0.593901      6.618522
  C     -14.126568     -0.752603      6.707742
  C     -14.715154     -1.300270      7.851348
  C     -13.918251     -1.698588      8.925727
  C     -12.530115     -1.547363      8.846658
  C     -11.947262     -1.002790      7.702632
  C      -9.682619     -0.509121      4.796172
  C      -8.700092     -1.340718      4.256690
  C      -3.402972     -5.735513      7.512482
  C      -2.777394     -4.692129      6.577920
  C      -1.337215     -4.274213      6.994738
  C      -0.236445     -5.297375      6.885490
  C      -0.129924     -6.382782      7.771729
  C       0.880882     -7.333259      7.631613
  C       1.831374     -7.232975      6.605840
  C       2.951789     -8.243622      6.477789
  C       4.032625     -8.036882      7.519212
  C       4.152680     -8.900667      8.614482
  C       5.128897     -8.687919      9.591804
  C       6.002423     -7.604618      9.484332
  C       5.893686     -6.737079      8.393017
  C       4.916471     -6.952267      7.421273
  C       1.745815     -6.137276      5.740414
  C       0.735296     -5.185925      5.882555
  H      -4.113874     -1.930007      0.008027
  H      -2.361137     -2.082501     -0.271205
  H      -3.043137     -0.530661      0.253763
  H      -3.690856     -1.406135      2.413195
  H      -1.406138     -0.488736      2.129561
  H      -1.642148     -1.587040      3.507196
  H      -0.655150     -3.803102      3.565757
  H       1.165578     -5.305454      2.807838
  H       2.902180     -4.997621     -0.433840
  H       2.651747     -6.010413      0.998366
  H       4.925733     -3.820097     -0.679268
  H       7.089735     -3.018348      0.239914
  H       7.579770     -3.257145      2.672830
  H       5.883537     -4.303493      4.174530
  H       3.721621     -5.085945      3.252330
  H       1.962185     -2.656445     -0.489795
  H       0.126354     -1.175368      0.256630
  H      -7.253087     -5.439257      5.971134
  H      -8.695407     -4.430525      5.688955
  H      -8.384334     -5.832504      4.647187
  H      -6.717227     -3.259985      4.868923
  H      -7.285572     -2.922812      2.482675
  H      -8.424049     -4.285349      2.543880
  H     -10.677086     -3.892970      3.205336
  H     -12.420935     -2.416827      4.165780
  H     -11.652224      0.979988      5.637704
  H     -12.888736      0.206570      4.639237
  H     -14.754087     -0.442800      5.868175
  H     -15.799532     -1.417573      7.900265
  H     -14.374221     -2.127485      9.819762
  H     -11.898280     -1.858405      9.680938
  H     -10.861121     -0.900468      7.642067
  H      -9.397726      0.446354      5.244073
  H      -7.650952     -1.035032      4.293937
  H      -4.454038     -5.895865      7.232084
  H      -2.888962     -6.706473      7.481001
  H      -3.373445     -5.381167      8.553527
  H      -3.365641     -3.771442      6.700295
  H      -1.069237     -3.399258      6.382998
  H      -1.406750     -3.922613      8.038269
  H      -0.843732     -6.481841      8.591836
  H       0.941301     -8.163190      8.340451
  H       3.391541     -8.164494      5.471475
  H       2.547295     -9.262533      6.576931
  H       3.474136     -9.752997      8.700775
  H       5.207847     -9.372919     10.438217
  H       6.766719     -7.436768     10.245032
  H       6.574751     -5.889033      8.298857
  H       4.832359     -6.266214      6.574426
  H       2.486368     -6.026118      4.944076
  H       0.699563     -4.336312      5.198459
  N      -4.343179     -2.559335      4.695288
  N      -4.587727     -1.551523      5.399123
  H      -4.502271     -0.675278      4.853702
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.219060095163
  N      -3.222190     -3.412982      2.148365
  C      -2.874987     -4.376774      1.101973
  C      -2.665524     -5.756522      1.709530
  N      -3.704207     -6.041130      2.726258
  C      -5.014854     -6.388152      2.128188
  C      -6.136871     -6.066298      3.106614
  N      -5.902944     -4.756522      3.716781
  Mo     -4.038529     -4.099333      3.832261
  N      -2.918822     -5.056656      5.169190
  C      -2.318297     -6.324202      4.734869
  C      -3.245158     -7.018188      3.743598
  H      -2.145805     -7.004296      5.583599
  H      -1.324449     -6.160401      4.280669
  H      -4.134982     -7.379341      4.277590
  H      -2.755369     -7.883370      3.259009
  H      -7.091061     -6.090646      2.550080
  H      -6.213785     -6.859957      3.876496
  H      -5.130036     -5.763247      1.231485
  H      -5.037311     -7.448730      1.816329
  H      -1.938752     -4.097308      0.590569
  H      -3.658066     -4.414610      0.318512
  H      -1.696417     -5.770287      2.225126
  H      -2.653904     -6.541684      0.930994
  C      -3.136311     -1.633281      0.370725
  C      -2.957585     -1.998686      1.846948
  C      -1.574145     -1.544868      2.405345
  C      -0.413038     -2.387403      1.961546
  C      -0.082003     -3.549965      2.672733
  C       0.942187     -4.392631      2.242975
  C       1.689958     -4.091733      1.097561
  C       2.843779     -4.971762      0.666638
  C       4.172901     -4.500781      1.224889
  C       5.128106     -3.898387      0.397363
  C       6.343028     -3.443042      0.917464
  C       6.620549     -3.586092      2.277921
  C       5.674703     -4.187269      3.114066
  C       4.463435     -4.637755      2.590078
  C       1.375931     -2.920240      0.395294
  C       0.340244     -2.085232      0.817273
  C      -7.902767     -5.003578      5.202926
  C      -7.089620     -4.099383      4.273233
  C      -7.962084     -3.485466      3.146918
  C      -9.033352     -2.571359      3.676010
  C     -10.387617     -2.935817      3.654922
  C     -11.368199     -2.101679      4.189563
  C     -11.027458     -0.870401      4.766314
  C     -12.092595      0.016139      5.372905
  C     -12.737141     -0.584296      6.606390
  C     -14.125977     -0.739223      6.690878
  C     -14.719508     -1.288675      7.831115
  C     -13.926972     -1.692292      8.906663
  C     -12.538207     -1.544393      8.832427
  C     -11.950446     -0.998184      7.691817
  C      -9.676309     -0.503020      4.786370
  C      -8.694685     -1.337672      4.249948
  C      -3.397638     -5.739397      7.518852
  C      -2.772685     -4.694667      6.585602
  C      -1.333844     -4.274357      7.003638
  C      -0.232422     -5.296368      6.890678
  C      -0.125573     -6.385001      7.772814
  C       0.884188     -7.335712      7.627671
  C       1.833720     -7.232013      6.601303
  C       2.952264     -8.243933      6.467688
  C       4.036127     -8.042605      7.507108
  C       4.157918     -8.911331      8.598246
  C       5.137064     -8.704250      9.573830
  C       6.011778     -7.621722      9.468740
  C       5.901226     -6.749196      8.381620
  C       4.921132     -6.958746      7.411590
  C       1.748390     -6.132645      5.740575
  C       0.738346     -5.181453      5.887353
  H      -4.126912     -1.945539      0.009804
  H      -2.374460     -2.094458     -0.273224
  H      -3.058920     -0.543279      0.250169
  H      -3.700262     -1.415461      2.412504
  H      -1.417899     -0.491622      2.121145
  H      -1.649496     -1.585708      3.502789
  H      -0.657552     -3.801624      3.565541
  H       1.167864     -5.298902      2.811085
  H       2.904846     -4.990569     -0.431714
  H       2.654758     -6.004194      1.000468
  H       4.916759     -3.786750     -0.668978
  H       7.075224     -2.976572      0.255572
  H       7.569089     -3.232970      2.685894
  H       5.882476     -4.305916      4.179499
  H       3.726028     -5.097342      3.251888
  H       1.954163     -2.656130     -0.493944
  H       0.114158     -1.178982      0.249855
  H      -7.255482     -5.430799      5.982631
  H      -8.697194     -4.423523      5.692797
  H      -8.383643     -5.830139      4.657804
  H      -6.715859     -3.257607      4.873116
  H      -7.280951     -2.928871      2.483705
  H      -8.421582     -4.289639      2.549910
  H     -10.674124     -3.893017      3.211640
  H     -12.415858     -2.412570      4.167487
  H     -11.641675      0.987774      5.632734
  H     -12.877651      0.221967      4.628302
  H     -14.749932     -0.425158      5.850262
  H     -15.804324     -1.403182      7.876456
  H     -14.386838     -2.122652      9.797974
  H     -11.909793     -1.859301      9.667822
  H     -10.863992     -0.898369      7.634526
  H      -9.390417      0.454817      5.228631
  H      -7.645577     -1.031542      4.284807
  H      -4.448659     -5.899697      7.238265
  H      -2.883601     -6.710257      7.485680
  H      -3.368183     -5.386693      8.560431
  H      -3.363591     -3.775522      6.706820
  H      -1.067301     -3.397682      6.393821
  H      -1.403584     -3.925536      8.048054
  H      -0.838775     -6.486952      8.593080
  H       0.944441     -8.168763      8.332842
  H       3.389789     -8.163050      5.460561
  H       2.546080     -9.262283      6.565423
  H       3.478385     -9.763041      8.682599
  H       5.217284     -9.393032     10.417028
  H       6.778346     -7.458284     10.228090
  H       6.583229     -5.901712      8.289388
  H       4.835580     -6.268750      6.568129
  H       2.488159     -6.018252      4.944041
  H       0.701677     -4.329135      5.206596
  N      -4.339438     -2.562659      4.701947
  N      -4.582247     -1.554149      5.405175
  H      -4.504490     -0.678798      4.857037
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.219075116925
  N      -3.219168     -3.413885      2.156862
  C      -2.877679     -4.380298      1.111402
  C      -2.668323     -5.759120      1.721024
  N      -3.704057     -6.038898      2.742196
  C      -5.016890     -6.386700      2.149038
  C      -6.135827     -6.058623      3.128873
  N      -5.898530     -4.746528      3.733100
  Mo     -4.032222     -4.094251      3.844723
  N      -2.908748     -5.050681      5.180191
  C      -2.312145     -6.320450      4.747145
  C      -3.243377     -7.014768      3.759976
  H      -2.138489     -6.999767      5.596158
  H      -1.319502     -6.159085      4.289430
  H      -4.132045     -7.372133      4.298557
  H      -2.757597     -7.882140      3.275411
  H      -7.091267     -6.083514      2.574507
  H      -6.212187     -6.848424      3.902649
  H      -5.133701     -5.766439      1.249375
  H      -5.041434     -7.448953      1.843177
  H      -1.943163     -4.103417      0.595340
  H      -3.664374     -4.417996      0.331458
  H      -1.697541     -5.772716      2.233636
  H      -2.660741     -6.546549      0.944876
  C      -3.136269     -1.637671      0.375193
  C      -2.952699     -2.000529      1.851268
  C      -1.566188     -1.548530      2.403277
  C      -0.408179     -2.393446      1.955974
  C      -0.075592     -3.555750      2.666569
  C       0.946939     -4.399071      2.234149
  C       1.691255     -4.099334      1.086238
  C       2.843653     -4.980235      0.652752
  C       4.172436     -4.512512      1.214308
  C       5.118569     -3.883656      0.396014
  C       6.331882     -3.429539      0.920634
  C       6.617135     -3.600525      2.276299
  C       5.680690     -4.228573      3.103052
  C       4.470852     -4.677681      2.574572
  C       1.375496     -2.928162      0.384174
  C       0.341723     -2.092346      0.809190
  C      -7.901019     -4.985918      5.217037
  C      -7.083881     -4.084882      4.287397
  C      -7.953377     -3.470270      3.159183
  C      -9.027159     -2.557898      3.686380
  C     -10.381267     -2.922616      3.659546
  C     -11.364185     -2.090406      4.192629
  C     -11.026444     -0.860058      4.773323
  C     -12.094636      0.025128      5.376663
  C     -12.759506     -0.587264      6.593335
  C     -14.149782     -0.738429      6.655855
  C     -14.761347     -1.300366      7.780430
  C     -13.985631     -1.720179      8.861909
  C     -12.595500     -1.575718      8.809684
  C     -11.989744     -1.017194      7.684695
  C      -9.675599     -0.492342      4.798971
  C      -8.691472     -1.325355      4.264299
  C      -3.389923     -5.729632      7.530851
  C      -2.763207     -4.686954      6.596560
  C      -1.324194     -4.267233      7.014242
  C      -0.224102     -5.290284      6.897391
  C      -0.116658     -6.380314      7.777630
  C       0.890969     -7.332494      7.628030
  C       1.837844     -7.228717      6.599218
  C       2.953751     -8.242825      6.460999
  C       4.043610     -8.043260      7.494552
  C       4.171556     -8.914365      8.583100
  C       5.156450     -8.709693      9.553338
  C       6.030828     -7.627190      9.445429
  C       5.914017     -6.752221      8.361008
  C       4.928208     -6.959372      7.396291
  C       1.752226     -6.127790      5.740639
  C       0.744169     -5.175180      5.891788
  H      -4.129412     -1.947027      0.018841
  H      -2.378703     -2.102245     -0.271309
  H      -3.055749     -0.548106      0.252787
  H      -3.691908     -1.414873      2.418732
  H      -1.408601     -0.496067      2.117083
  H      -1.637562     -1.587842      3.501028
  H      -0.648158     -3.807174      3.561300
  H       1.174437     -5.304587      2.802723
  H       2.905213     -4.994565     -0.445604
  H       2.652792     -6.013280      0.983214
  H       4.901348     -3.750148     -0.666606
  H       7.057045     -2.942412      0.265956
  H       7.564593     -3.248497      2.687659
  H       5.894746     -4.369450      4.164517
  H       3.740871     -5.159291      3.228795
  H       1.950607     -2.665160     -0.507375
  H       0.114160     -1.186498      0.241740
  H      -7.255792     -5.411963      5.999158
  H      -8.695524     -4.403501      5.703820
  H      -8.381529     -5.813100      4.672829
  H      -6.708661     -3.243597      4.887038
  H      -7.270600     -2.912301      2.498829
  H      -8.410536     -4.273956      2.559793
  H     -10.665940     -3.878985      3.213317
  H     -12.411301     -2.402594      4.166015
  H     -11.642017      0.990989      5.654270
  H     -12.868338      0.245230      4.624168
  H     -14.760457     -0.411546      5.810430
  H     -15.847030     -1.411843      7.808851
  H     -14.459623     -2.160474      9.740856
  H     -11.980251     -1.902935      9.650111
  H     -10.902424     -0.919711      7.643861
  H      -9.391374      0.464650      5.244103
  H      -7.642967     -1.017820      4.304103
  H      -4.441521     -5.887256      7.250915
  H      -2.878579     -6.701873      7.497759
  H      -3.358957     -5.376571      8.572245
  H      -3.354184     -3.767585      6.715305
  H      -1.057803     -3.389930      6.405379
  H      -1.392339     -3.920034      8.059262
  H      -0.827815     -6.482417      8.599615
  H       0.951702     -8.166943      8.331489
  H       3.386280     -8.164187      5.451550
  H       2.545797     -9.260062      6.562517
  H       3.492211     -9.765974      8.669648
  H       5.241335     -9.400243     10.394603
  H       6.801890     -7.465585     10.200579
  H       6.595665     -5.904703      8.266710
  H       4.837708     -6.267263      6.555107
  H       2.489778     -6.012515      4.942324
  H       0.706235     -4.321753      5.212416
  N      -4.328190     -2.555761      4.713242
  N      -4.569030     -1.547361      5.416892
  H      -4.494680     -0.671655      4.868815
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.219100824794
  N      -3.216717     -3.416777      2.149525
  C      -2.879823     -4.388130      1.107626
  C      -2.670689     -5.764747      1.722461
  N      -3.703841     -6.038459      2.747731
  C      -5.018857     -6.387203      2.159856
  C      -6.134991     -6.050333      3.139983
  N      -5.894263     -4.734812      3.735892
  Mo     -4.026336     -4.087293      3.842850
  N      -2.900674     -5.041191      5.179798
  C      -2.307513     -6.313884      4.751029
  C      -3.242294     -7.010641      3.768364
  H      -2.132874     -6.990865      5.601576
  H      -1.315869     -6.155578      4.289964
  H      -4.130067     -7.362902      4.311918
  H      -2.759994     -7.881377      3.286489
  H      -7.091436     -6.076718      2.587393
  H      -6.211027     -6.834627      3.919218
  H      -5.136840     -5.773509      1.255898
  H      -5.046496     -7.451747      1.862421
  H      -1.946501     -4.115303      0.587148
  H      -3.669267     -4.427569      0.330433
  H      -1.698565     -5.776496      2.232749
  H      -2.665891     -6.555900      0.950220
  C      -3.130647     -1.647642      0.360509
  C      -2.947308     -2.004868      1.837856
  C      -1.559499     -1.553467      2.386819
  C      -0.403088     -2.400942      1.939999
  C      -0.070534     -3.562409      2.651793
  C       0.951540     -4.406536      2.219863
  C       1.695290     -4.108632      1.071144
  C       2.847808     -4.990728      0.639236
  C       4.172360     -4.530151      1.216105
  C       5.107751     -3.854310      0.423200
  C       6.314608     -3.403643      0.965043
  C       6.604567     -3.625779      2.312393
  C       5.679413     -4.301711      3.113452
  C       4.475646     -4.746862      2.567899
  C       1.379553     -2.938236      0.367729
  C       0.346466     -2.101493      0.792573
  C      -7.894170     -4.967715      5.224721
  C      -7.077085     -4.069702      4.291603
  C      -7.947778     -3.455435      3.163993
  C      -9.022550     -2.545312      3.692907
  C     -10.375563     -2.914530      3.674278
  C     -11.358363     -2.085437      4.212102
  C     -11.022255     -0.852608      4.788688
  C     -12.090788      0.029654      5.395693
  C     -12.767217     -0.595121      6.599534
  C     -14.158107     -0.744426      6.649085
  C     -14.779401     -1.319250      7.761852
  C     -14.012892     -1.753755      8.843988
  C     -12.622140     -1.610963      8.804726
  C     -12.006691     -1.039715      7.691578
  C      -9.672756     -0.480002      4.805493
  C      -8.688468     -1.310501      4.266724
  C      -3.391361     -5.716862      7.529933
  C      -2.761372     -4.675259      6.596705
  C      -1.324227     -4.254648      7.019253
  C      -0.224266     -5.277557      6.900073
  C      -0.117853     -6.369776      7.777666
  C       0.888550     -7.322722      7.625187
  C       1.835367     -7.217204      6.596499
  C       2.949727     -8.232577      6.455968
  C       4.043282     -8.034151      7.485948
  C       4.177542     -8.909948      8.570021
  C       5.165980     -8.707751      9.537097
  C       6.037672     -7.622926      9.430522
  C       5.914405     -6.743163      8.350787
  C       4.925057     -6.947905      7.389140
  C       1.751004     -6.113992      5.740914
  C       0.743848     -5.160794      5.894545
  H      -4.125132     -1.954455      0.005749
  H      -2.375108     -2.116940     -0.284827
  H      -3.046361     -0.558763      0.234518
  H      -3.685100     -1.415655      2.403451
  H      -1.400135     -0.502243      2.097320
  H      -1.629839     -1.589580      3.484749
  H      -0.641980     -3.812737      3.547499
  H       1.179795     -5.310716      2.790241
  H       2.917323     -4.996091     -0.458668
  H       2.651230     -6.025219      0.961049
  H       4.887168     -3.680597     -0.632875
  H       7.031583     -2.879627      0.330178
  H       7.547361     -3.276848      2.736840
  H       5.897585     -4.483337      4.167867
  H       3.754688     -5.268118      3.201318
  H       1.953880     -2.676783     -0.524737
  H       0.118824     -1.196429      0.223902
  H      -7.248292     -5.389101      6.008921
  H      -8.689289     -4.383961      5.708640
  H      -8.372949     -5.798063      4.684165
  H      -6.699040     -3.228238      4.889219
  H      -7.265865     -2.895563      2.504410
  H      -8.403517     -4.259243      2.563765
  H     -10.659694     -3.872982      3.232201
  H     -12.403962     -2.403034      4.192803
  H     -11.636354      0.990316      5.687758
  H     -12.858304      0.262859      4.640628
  H     -14.761385     -0.405919      5.802973
  H     -15.865430     -1.429171      7.780527
  H     -14.494558     -2.204348      9.713471
  H     -12.014263     -1.949453      9.646031
  H     -10.919013     -0.943063      7.659720
  H      -9.388556      0.478153      5.248072
  H      -7.641214     -0.998324      4.301948
  H      -4.442321     -5.873504      7.247028
  H      -2.880814     -6.689577      7.499044
  H      -3.363080     -5.363116      8.571152
  H      -3.354261     -3.756639      6.710758
  H      -1.057188     -3.375320      6.413740
  H      -1.394332     -3.911133      8.065305
  H      -0.829064     -6.473166      8.599420
  H       0.948612     -8.159294      8.326163
  H       3.379248     -8.156019      5.445060
  H       2.540544     -9.248953      6.560649
  H       3.500161     -9.763191      8.655543
  H       5.255672     -9.401868     10.374892
  H       6.811537     -7.463120     10.183155
  H       6.593739     -5.893669      8.257770
  H       4.829318     -6.251632      6.552009
  H       2.488382     -5.996129      4.942980
  H       0.705800     -4.305662      5.217236
  N      -4.317415     -2.545531      4.707828
  N      -4.558378     -1.537169      5.411143
  H      -4.485941     -0.661050      4.863487
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.219185655361
  N      -3.213905     -3.419512      2.131767
  C      -2.883175     -4.398360      1.095720
  C      -2.673661     -5.771703      1.718264
  N      -3.702681     -6.037763      2.749180
  C      -5.020635     -6.388525      2.169374
  C      -6.133038     -6.037628      3.148996
  N      -5.888227     -4.716206      3.730916
  Mo     -4.018433     -4.075136      3.832863
  N      -2.889560     -5.025413      5.172765
  C      -2.300658     -6.302144      4.751158
  C      -3.239714     -7.003385      3.774544
  H      -2.123803     -6.975283      5.603981
  H      -1.310664     -6.147596      4.284955
  H      -4.126006     -7.347967      4.325680
  H      -2.761721     -7.879094      3.297608
  H      -7.090684     -6.067524      2.598595
  H      -6.208126     -6.812423      3.937480
  H      -5.140587     -5.786141      1.258163
  H      -5.053015     -7.456833      1.886383
  H      -1.951530     -4.131733      0.568889
  H      -3.676489     -4.440579      0.322404
  H      -1.699565     -5.779527      2.225189
  H      -2.671884     -6.568311      0.951844
  C      -3.117213     -1.660011      0.333030
  C      -2.937884     -2.009780      1.812479
  C      -1.548670     -1.561156      2.359490
  C      -0.394716     -2.412135      1.912348
  C      -0.063037     -3.574433      2.622976
  C       0.957532     -4.419526      2.189378
  C       1.700272     -4.122194      1.039869
  C       2.851311     -5.007265      0.607180
  C       4.166354     -4.570730      1.222415
  C       5.077420     -3.789646      0.500852
  C       6.269479     -3.355362      1.086327
  C       6.570146     -3.701128      2.405295
  C       5.670912     -4.484793      3.133867
  C       4.480899     -4.912207      2.545277
  C       1.385993     -2.950444      0.337985
  C       0.354914     -2.112434      0.765138
  C      -7.881605     -4.940664      5.230606
  C      -7.067238     -4.047096      4.289943
  C      -7.942011     -3.435119      3.163774
  C      -9.017304     -2.528261      3.696505
  C     -10.367080     -2.909173      3.706139
  C     -11.347130     -2.085081      4.255932
  C     -11.012893     -0.843320      4.814522
  C     -12.079438      0.034067      5.431889
  C     -12.768050     -0.609042      6.618744
  C     -14.159285     -0.757848      6.653704
  C     -14.790053     -1.352213      7.750961
  C     -14.032734     -1.806584      8.831221
  C     -12.641564     -1.664096      8.806509
  C     -12.016696     -1.073595      7.708993
  C      -9.667198     -0.458022      4.801486
  C      -8.685007     -1.284871      4.252333
  C      -3.400383     -5.698468      7.520490
  C      -2.764545     -4.656900      6.591166
  C      -1.332158     -4.233132      7.025695
  C      -0.230372     -5.253553      6.902867
  C      -0.124606     -6.349788      7.775458
  C       0.882251     -7.301550      7.619146
  C       1.830348     -7.190149      6.592284
  C       2.945195     -8.204451      6.449520
  C       4.043542     -8.004274      7.474261
  C       4.193650     -8.890633      8.547755
  C       5.186896     -8.690037      9.510074
  C       6.047661     -7.595878      9.409457
  C       5.908197     -6.705263      8.340815
  C       4.914070     -6.908600      7.383683
  C       1.746684     -6.082958      5.742179
  C       0.738554     -5.131269      5.898769
  H      -4.113237     -1.961385     -0.021992
  H      -2.363750     -2.136652     -0.309075
  H      -3.025699     -0.572176      0.202873
  H      -3.674156     -1.414925      2.374121
  H      -1.385535     -0.511513      2.066852
  H      -1.618717     -1.594312      3.457550
  H      -0.632540     -3.824830      3.519822
  H       1.186497     -5.323160      2.760309
  H       2.939864     -4.986044     -0.489043
  H       2.639113     -6.046179      0.902256
  H       4.849203     -3.518649     -0.532838
  H       6.967861     -2.748314      0.507228
  H       7.502378     -3.365919      2.862750
  H       5.898736     -4.765154      4.164366
  H       3.781477     -5.523673      3.119216
  H       1.958914     -2.689635     -0.555486
  H       0.127773     -1.206955      0.196910
  H      -7.233210     -5.350777      6.018902
  H      -8.679402     -4.356179      5.708649
  H      -8.354833     -5.778800      4.697855
  H      -6.684926     -3.204316      4.882998
  H      -7.262636     -2.872383      2.504136
  H      -8.395381     -4.240165      2.563543
  H     -10.651237     -3.874936      3.280303
  H     -12.388780     -2.415645      4.261209
  H     -11.621409      0.986790      5.743261
  H     -12.840984      0.287026      4.676750
  H     -14.755011     -0.403605      5.808782
  H     -15.876221     -1.461631      7.759017
  H     -14.521964     -2.272840      9.688097
  H     -12.041346     -2.017926      9.646964
  H     -10.928797     -0.976227      7.686175
  H      -9.381590      0.505188      5.231869
  H      -7.640805     -0.961488      4.269284
  H      -4.449412     -5.854818      7.230240
  H      -2.889386     -6.671038      7.494009
  H      -3.379368     -5.344100      8.561642
  H      -3.362189     -3.740595      6.696664
  H      -1.064420     -3.348702      6.428213
  H      -1.408162     -3.898047      8.073968
  H      -0.836875     -6.457294      8.595729
  H       0.942330     -8.141990      8.315467
  H       3.370244     -8.130831      5.436441
  H       2.536910     -9.220505      6.559841
  H       3.524511     -9.750748      8.628699
  H       5.288777     -9.392280     10.339616
  H       6.825334     -7.436959     10.158298
  H       6.578442     -5.848066      8.252996
  H       4.805112     -6.202816      6.556224
  H       2.485005     -5.957664      4.946622
  H       0.699163     -4.273193      5.225104
  N      -4.303770     -2.529298      4.693653
  N      -4.547952     -1.523304      5.398657
  H      -4.485051     -0.645049      4.853373
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.219218253601
  N      -3.216425     -3.425892      2.109395
  C      -2.886769     -4.409608      1.078403
  C      -2.675075     -5.780402      1.706437
  N      -3.701126     -6.043673      2.740347
  C      -5.020487     -6.397092      2.165924
  C      -6.131199     -6.036436      3.144166
  N      -5.885581     -4.709998      3.714964
  Mo     -4.015385     -4.072057      3.816069
  N      -2.883701     -5.019499      5.158772
  C      -2.296287     -6.298331      4.742705
  C      -3.236821     -7.003722      3.769252
  H      -2.116813     -6.968765      5.596781
  H      -1.307676     -6.144933      4.272793
  H      -4.121896     -7.343272      4.325718
  H      -2.760536     -7.882554      3.296531
  H      -7.089237     -6.070641      2.594610
  H      -6.204712     -6.803445      3.940095
  H      -5.142226     -5.804010      1.248925
  H      -5.055581     -7.468357      1.894765
  H      -1.955926     -4.146240      0.548365
  H      -3.681606     -4.455099      0.306615
  H      -1.699897     -5.783158      2.211654
  H      -2.672898     -6.580727      0.944061
  C      -3.107668     -1.672896      0.304209
  C      -2.936844     -2.017101      1.785867
  C      -1.549303     -1.568371      2.336231
  C      -0.394303     -2.418938      1.890163
  C      -0.061753     -3.582513      2.598235
  C       0.960374     -4.425065      2.163172
  C       1.703023     -4.124495      1.014414
  C       2.855246     -5.009097      0.580785
  C       4.158907     -4.591609      1.231614
  C       5.039017     -3.711127      0.590327
  C       6.213818     -3.290399      1.218380
  C       6.529835     -3.751515      2.498243
  C       5.663527     -4.637051      3.144761
  C       4.489150     -5.048929      2.514782
  C       1.388498     -2.950874      0.315719
  C       0.356766     -2.114925      0.745130
  C      -7.871997     -4.929688      5.225284
  C      -7.062379     -4.039469      4.276509
  C      -7.942577     -3.432046      3.151364
  C      -9.014892     -2.524362      3.687604
  C     -10.360180     -2.916984      3.740478
  C     -11.332583     -2.093432      4.303948
  C     -10.996670     -0.838119      4.830657
  C     -12.055893      0.039005      5.460630
  C     -12.743709     -0.611213      6.643694
  C     -14.134638     -0.761816      6.679165
  C     -14.762936     -1.365093      7.773165
  C     -14.003354     -1.826261      8.848785
  C     -12.612327     -1.681873      8.823513
  C     -11.989960     -1.082714      7.729468
  C      -9.656206     -0.439951      4.772419
  C      -8.680850     -1.267762      4.211646
  C      -3.416766     -5.694819      7.501964
  C      -2.775410     -4.650710      6.579212
  C      -1.349056     -4.222832      7.028740
  C      -0.244065     -5.239490      6.904695
  C      -0.138431     -6.338285      7.774055
  C       0.870925     -7.287239      7.617087
  C       1.821695     -7.169833      6.593409
  C       2.939594     -8.180797      6.452331
  C       4.038824     -7.976350      7.475469
  C       4.204911     -8.874020      8.537303
  C       5.199438     -8.672848      9.498026
  C       6.045536     -7.566319      9.407724
  C       5.889686     -6.664065      8.351342
  C       4.894314     -6.868210      7.395528
  C       1.737837     -6.060338      5.746721
  C       0.726807     -5.111711      5.903092
  H      -4.102773     -1.971501     -0.055632
  H      -2.352098     -2.153228     -0.332364
  H      -3.012057     -0.585601      0.172143
  H      -3.675278     -1.419571      2.341844
  H      -1.384482     -0.519437      2.042484
  H      -1.622199     -1.600452      3.434153
  H      -0.630071     -3.835767      3.494986
  H       1.191612     -5.328684      2.733205
  H       2.961632     -4.962968     -0.512966
  H       2.631872     -6.052054      0.850648
  H       4.799550     -3.349343     -0.412533
  H       6.888397     -2.604809      0.702220
  H       7.449901     -3.427936      2.987524
  H       5.904776     -5.009214      4.142664
  H       3.817521     -5.746009      3.020018
  H       1.960964     -2.687538     -0.577219
  H       0.128758     -1.208553      0.178644
  H      -7.220624     -5.325260      6.018753
  H      -8.674860     -4.346497      5.695809
  H      -8.336257     -5.777843      4.701138
  H      -6.677617     -3.194092      4.864303
  H      -7.266130     -2.869619      2.488613
  H      -8.396029     -4.239523      2.554587
  H     -10.647046     -3.893550      3.341994
  H     -12.369091     -2.436992      4.346317
  H     -11.592221      0.987163      5.777097
  H     -12.819490      0.303214      4.711044
  H     -14.731786     -0.402054      5.837680
  H     -15.848914     -1.475945      7.782390
  H     -14.490836     -2.299849      9.702607
  H     -12.010919     -2.041007      9.660828
  H     -10.902193     -0.982873      7.703988
  H      -9.366078      0.531645      5.180148
  H      -7.640250     -0.933146      4.198608
  H      -4.462960     -5.852554      7.202269
  H      -2.903118     -6.666069      7.479664
  H      -3.405602     -5.341138      8.543485
  H      -3.378836     -3.737626      6.676906
  H      -1.080319     -3.332826      6.440280
  H      -1.433536     -3.896697      8.079083
  H      -0.852777     -6.449710      8.591975
  H       0.931728     -8.130203      8.310281
  H       3.363362     -8.109372      5.438476
  H       2.534052     -9.197394      6.566975
  H       3.546896     -9.743338      8.610313
  H       5.313670     -9.383853     10.318405
  H       6.824248     -7.406524     10.155265
  H       6.547868     -5.796762      8.272175
  H       4.771858     -6.152261      6.578778
  H       2.478431     -5.927298      4.954903
  H       0.685617     -4.251894      5.231597
  N      -4.299324     -2.524227      4.675020
  N      -4.548404     -1.521666      5.382629
  H      -4.509106     -0.641774      4.837959
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.219296710359
  N      -3.234434     -3.433413      2.091240
  C      -2.892179     -4.410637      1.057247
  C      -2.680418     -5.784222      1.678870
  N      -3.710736     -6.059419      2.704893
  C      -5.026821     -6.411645      2.122934
  C      -6.142216     -6.062399      3.100112
  N      -5.903047     -4.739023      3.679768
  Mo     -4.035768     -4.093840      3.791158
  N      -2.907738     -5.045870      5.132470
  C      -2.313246     -6.319547      4.710597
  C      -3.247382     -7.023441      3.730217
  H      -2.132245     -6.992476      5.562458
  H      -1.324023     -6.159502      4.244144
  H      -4.133543     -7.370844      4.279825
  H      -2.764270     -7.897325      3.254946
  H      -7.098718     -6.097232      2.547954
  H      -6.214548     -6.835425      3.890500
  H      -5.146734     -5.810831      1.210653
  H      -5.058614     -7.480560      1.842044
  H      -1.957413     -4.141043      0.537572
  H      -3.679366     -4.455209      0.277779
  H      -1.708794     -5.787271      2.189769
  H      -2.670262     -6.579156      0.910606
  C      -3.113706     -1.670988      0.295777
  C      -2.958953     -2.022208      1.777884
  C      -1.579981     -1.570814      2.348123
  C      -0.415750     -2.413552      1.910180
  C      -0.089723     -3.582955      2.612489
  C       0.939939     -4.419576      2.183375
  C       1.698101     -4.106566      1.047795
  C       2.859321     -4.983770      0.621295
  C       4.152950     -4.575477      1.297606
  C       5.047665     -3.695257      0.676496
  C       6.213683     -3.283732      1.326720
  C       6.506344     -3.753944      2.608913
  C       5.625362     -4.639454      3.235517
  C       4.459538     -5.042075      2.583641
  C       1.390337     -2.927012      0.356196
  C       0.350092     -2.097610      0.778379
  C      -7.883653     -4.968765      5.195380
  C      -7.082863     -4.075756      4.242786
  C      -7.969355     -3.474679      3.118623
  C      -9.033121     -2.557849      3.655335
  C     -10.375592     -2.953062      3.746309
  C     -11.337542     -2.119181      4.312980
  C     -10.993210     -0.851850      4.803895
  C     -12.040176      0.036496      5.438484
  C     -12.684589     -0.580330      6.662966
  C     -14.072658     -0.739833      6.747022
  C     -14.661758     -1.310660      7.879419
  C     -13.865385     -1.730412      8.945542
  C     -12.476984     -1.577503      8.871683
  C     -11.893731     -1.010527      7.739394
  C      -9.655498     -0.451268      4.707622
  C      -8.690800     -1.289210      4.144085
  C      -3.435639     -5.737211      7.471027
  C      -2.799049     -4.684864      6.554156
  C      -1.373703     -4.253536      7.005502
  C      -0.260840     -5.261576      6.883601
  C      -0.144062     -6.357709      7.754996
  C       0.875883     -7.296027      7.600481
  C       1.825687     -7.170472      6.576637
  C       2.956177     -8.167824      6.438019
  C       4.050247     -7.949084      7.463585
  C       4.227672     -8.845252      8.524792
  C       5.217627     -8.630543      9.487434
  C       6.047697     -7.511750      9.399649
  C       5.880526     -6.610812      8.343705
  C       4.889723     -6.828446      7.386121
  C       1.729628     -6.063987      5.727067
  C       0.708743     -5.125959      5.881679
  H      -4.102257     -1.974466     -0.077804
  H      -2.346838     -2.143552     -0.333188
  H      -3.023627     -0.582500      0.169598
  H      -3.706901     -1.430776      2.327745
  H      -1.416957     -0.519132      2.062884
  H      -1.665771     -1.610138      3.444859
  H      -0.669198     -3.844111      3.499985
  H       1.165562     -5.328085      2.747831
  H       2.981849     -4.924043     -0.470223
  H       2.634642     -6.030913      0.873713
  H       4.826695     -3.325945     -0.327889
  H       6.899801     -2.597926      0.826197
  H       7.419600     -3.437456      3.115398
  H       5.847962     -5.018734      4.235097
  H       3.776828     -5.739933      3.073668
  H       1.974741     -2.653462     -0.525916
  H       0.127725     -1.186493      0.217263
  H      -7.228826     -5.357734      5.989153
  H      -8.690617     -4.390471      5.665243
  H      -8.342370     -5.822083      4.674030
  H      -6.701500     -3.226474      4.827187
  H      -7.295475     -2.919487      2.447262
  H      -8.428941     -4.285504      2.531002
  H     -10.668116     -3.938822      3.375546
  H     -12.372326     -2.462864      4.386677
  H     -11.575175      0.997870      5.710372
  H     -12.828996      0.269749      4.705118
  H     -14.698861     -0.412750      5.913271
  H     -15.746049     -1.428755      7.926207
  H     -14.322231     -2.178554      9.829565
  H     -11.846912     -1.904780      9.700974
  H     -10.807829     -0.904637      7.677081
  H      -9.359458      0.529333      5.088699
  H      -7.650975     -0.954747      4.100318
  H      -4.480906     -5.899312      7.170440
  H      -2.916064     -6.705223      7.444186
  H      -3.426553     -5.388574      8.514307
  H      -3.403995     -3.773503      6.659246
  H      -1.108571     -3.361299      6.418466
  H      -1.461933     -3.929035      8.056113
  H      -0.857336     -6.474774      8.573138
  H       0.945992     -8.136559      8.295801
  H       3.381144     -8.090578      5.425004
  H       2.563469     -9.189753      6.550622
  H       3.582173     -9.724117      8.595915
  H       5.340896     -9.340662     10.307330
  H       6.822777     -7.341377     10.148688
  H       6.526021     -5.733818      8.266361
  H       4.758409     -6.113554      6.569743
  H       2.469377     -5.924990      4.935072
  H       0.659553     -4.268130      5.208434
  N      -4.329396     -2.551957      4.655962
  N      -4.580165     -1.551673      5.366709
  H      -4.561654     -0.672510      4.819996
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.219403710677
  N      -3.259041     -3.479479      2.058225
  C      -2.909006     -4.463420      1.032462
  C      -2.701842     -5.832666      1.664201
  N      -3.734977     -6.103372      2.688242
  C      -5.051722     -6.455791      2.107906
  C      -6.166724     -6.100523      3.083854
  N      -5.926202     -4.773855      3.654674
  Mo     -4.058280     -4.129578      3.763373
  N      -2.932299     -5.076104      5.108864
  C      -2.336433     -6.351016      4.692669
  C      -3.272012     -7.061728      3.718890
  H      -2.150352     -7.016801      5.549081
  H      -1.348996     -6.192006      4.222130
  H      -4.158043     -7.406332      4.270181
  H      -2.788329     -7.938367      3.248917
  H      -7.124380     -6.139052      2.534002
  H      -6.237459     -6.869104      3.878978
  H      -5.170143     -5.859410      1.192454
  H      -5.086166     -7.526045      1.832209
  H      -1.970056     -4.196969      0.518908
  H      -3.689747     -4.513489      0.246969
  H      -1.733402     -5.832716      2.179779
  H      -2.687758     -6.632036      0.900278
  C      -3.120521     -1.729580      0.250286
  C      -2.986473     -2.070401      1.737032
  C      -1.618711     -1.611209      2.328589
  C      -0.438865     -2.437829      1.899834
  C      -0.114458     -3.614925      2.591162
  C       0.938918     -4.429532      2.177237
  C       1.724940     -4.085324      1.069448
  C       2.920284     -4.929195      0.667603
  C       4.171396     -4.532883      1.425592
  C       5.057159     -3.576807      0.912800
  C       6.178538     -3.176707      1.643524
  C       6.436351     -3.734926      2.897821
  C       5.564350     -4.695954      3.416293
  C       4.441056     -5.085269      2.685741
  C       1.416131     -2.900330      0.387942
  C       0.350538     -2.094174      0.792903
  C      -7.890284     -4.994005      5.192335
  C      -7.103248     -4.109381      4.222131
  C      -8.002509     -3.522101      3.100254
  C      -9.052900     -2.590764      3.637506
  C     -10.389327     -2.988459      3.788861
  C     -11.335162     -2.137962      4.358583
  C     -10.979742     -0.852458      4.790711
  C     -12.008835      0.057316      5.424650
  C     -12.626017     -0.521330      6.680883
  C     -14.012268     -0.674891      6.801194
  C     -14.576725     -1.209130      7.963423
  C     -13.757216     -1.598126      9.023912
  C     -12.370504     -1.451418      8.913894
  C     -11.811892     -0.920797      7.751790
  C      -9.647950     -0.450378      4.635305
  C      -8.699604     -1.304659      4.069417
  C      -3.457451     -5.767529      7.446807
  C      -2.823988     -4.713636      6.529458
  C      -1.398465     -4.280563      6.979011
  C      -0.278321     -5.278636      6.848754
  C      -0.143037     -6.374988      7.717025
  C       0.885478     -7.302528      7.551803
  C       1.824282     -7.165856      6.518879
  C       2.966129     -8.148503      6.368246
  C       4.070036     -7.912233      7.379233
  C       4.281896     -8.809613      8.432880
  C       5.281759     -8.579208      9.381779
  C       6.087412     -7.443321      9.287342
  C       5.885807     -6.540743      8.238571
  C       4.885015     -6.773832      7.295161
  C       1.708188     -6.059753      5.670932
  C       0.679610     -5.132759      5.837029
  H      -4.102401     -2.039605     -0.135254
  H      -2.342397     -2.204050     -0.363432
  H      -3.032538     -0.641790      0.116732
  H      -3.745381     -1.478343      2.270976
  H      -1.461860     -0.555388      2.054592
  H      -1.719426     -1.660202      3.423599
  H      -0.711470     -3.896553      3.460442
  H       1.165539     -5.341313      2.736171
  H       3.093333     -4.824442     -0.413731
  H       2.703614     -5.989170      0.868404
  H       4.863795     -3.137411     -0.068811
  H       6.858876     -2.431503      1.226930
  H       7.315685     -3.427333      3.466122
  H       5.757984     -5.141755      4.394328
  H       3.766069     -5.843536      3.090363
  H       2.021010     -2.602061     -0.472116
  H       0.130758     -1.176530      0.241505
  H      -7.228635     -5.365974      5.988462
  H      -8.699977     -4.415663      5.657792
  H      -8.344704     -5.859335      4.686420
  H      -6.718828     -3.251928      4.792446
  H      -7.334493     -2.979685      2.412848
  H      -8.472337     -4.339620      2.530050
  H     -10.689084     -3.987922      3.463356
  H     -12.365579     -2.480920      4.481347
  H     -11.534284      1.024258      5.658338
  H     -12.813417      0.273015      4.703160
  H     -14.656886     -0.371905      5.972267
  H     -15.659979     -1.322740      8.038168
  H     -14.194737     -2.017648      9.931501
  H     -11.722447     -1.754890      9.738401
  H     -10.727311     -0.820051      7.662508
  H      -9.344243      0.543905      4.972498
  H      -7.662441     -0.971388      3.977956
  H      -4.502950     -5.932308      7.148634
  H      -2.934916     -6.734058      7.419313
  H      -3.447000     -5.418809      8.490089
  H      -3.427702     -3.801536      6.636580
  H      -1.139335     -3.383534      6.396301
  H      -1.486691     -3.962868      8.031780
  H      -0.848558     -6.500805      8.540808
  H       0.970790     -8.143355      8.245133
  H       3.376942     -8.067704      5.349583
  H       2.589293     -9.175755      6.486965
  H       3.655224     -9.701595      8.509340
  H       5.431866     -9.290563     10.196164
  H       6.870146     -7.260748     10.025521
  H       6.511676     -5.650053      8.155982
  H       4.726709     -6.057567      6.484745
  H       2.439055     -5.911634      4.872208
  H       0.615718     -4.275402      5.164472
  N      -4.352848     -2.583748      4.618553
  N      -4.602443     -1.580902      5.326624
  H      -4.589671     -0.704966      4.774625
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.219459426263
  N      -3.278406     -3.508822      2.023294
  C      -2.920027     -4.496403      1.003918
  C      -2.708392     -5.861956      1.642436
  N      -3.740680     -6.134349      2.666439
  C      -5.056837     -6.492199      2.089006
  C      -6.171795     -6.135789      3.064907
  N      -5.935626     -4.805045      3.627676
  Mo     -4.069930     -4.154251      3.733503
  N      -2.940528     -5.092924      5.081881
  C      -2.340442     -6.367442      4.670754
  C      -3.274350     -7.086135      3.701099
  H      -2.148142     -7.027232      5.530230
  H      -1.355048     -6.206262      4.196531
  H      -4.158840     -7.431082      4.254616
  H      -2.787327     -7.963231      3.235337
  H      -7.130488     -6.181765      2.517436
  H      -6.236987     -6.900123      3.864612
  H      -5.177994     -5.900591      1.170798
  H      -5.089658     -7.563901      1.818648
  H      -1.980037     -4.228395      0.493073
  H      -3.697320     -4.553864      0.215446
  H      -1.740578     -5.854970      2.159243
  H      -2.689092     -6.664369      0.881747
  C      -3.132962     -1.768309      0.206125
  C      -3.013979     -2.099546      1.696269
  C      -1.657047     -1.626362      2.300832
  C      -0.463492     -2.437159      1.879105
  C      -0.130994     -3.615181      2.565566
  C       0.940140     -4.410586      2.159819
  C       1.736271     -4.045438      1.065900
  C       2.953299     -4.864811      0.677289
  C       4.172606     -4.479959      1.490802
  C       5.028718     -3.452575      1.074058
  C       6.116348     -3.066104      1.860598
  C       6.370544     -3.709188      3.074518
  C       5.528702     -4.741280      3.496661
  C       4.437640     -5.116518      2.711428
  C       1.418104     -2.860539      0.388840
  C       0.334759     -2.073908      0.785081
  C      -7.882111     -5.024581      5.187453
  C      -7.112511     -4.144421      4.199708
  C      -8.027788     -3.574683      3.080936
  C      -9.067132     -2.632278      3.619435
  C     -10.393223     -3.033473      3.837334
  C     -11.322896     -2.168705      4.412301
  C     -10.961900     -0.865268      4.781469
  C     -11.974463      0.061959      5.416952
  C     -12.561269     -0.481390      6.702809
  C     -13.944058     -0.635129      6.858783
  C     -14.480483     -1.136256      8.048678
  C     -13.636043     -1.491545      9.101446
  C     -12.252616     -1.344710      8.955903
  C     -11.722013     -0.847133      7.766348
  C      -9.640552     -0.459898      4.559917
  C      -8.707972     -1.328733      3.990048
  C      -3.470031     -5.778399      7.420812
  C      -2.836372     -4.726168      6.501437
  C      -1.412036     -4.291924      6.954157
  C      -0.290359     -5.288073      6.825944
  C      -0.153110     -6.382071      7.696703
  C       0.877133     -7.308133      7.533514
  C       1.815555     -7.171911      6.500277
  C       2.961156     -8.150718      6.353764
  C       4.063208     -7.907468      7.365172
  C       4.290513     -8.811820      8.409583
  C       5.289287     -8.576371      9.358424
  C       6.078390     -7.428187      9.273242
  C       5.860970     -6.518241      8.234024
  C       4.861044     -6.756299      7.290911
  C       1.696666     -6.068644      5.648784
  C       0.666247     -5.143479      5.812626
  H      -4.107778     -2.087938     -0.189307
  H      -2.343705     -2.240174     -0.395181
  H      -3.051710     -0.680658      0.067333
  H      -3.783841     -1.510345      2.217762
  H      -1.509597     -0.568172      2.030648
  H      -1.767095     -1.678888      3.394764
  H      -0.733498     -3.910628      3.426446
  H       1.175273     -5.321554      2.716576
  H       3.158876     -4.724346     -0.394250
  H       2.743592     -5.932806      0.838848
  H       4.838244     -2.945738      0.124964
  H       6.774334     -2.264900      1.518728
  H       7.224330     -3.411814      3.685601
  H       5.719415     -5.252546      4.442698
  H       3.787029     -5.931465      3.038594
  H       2.029475     -2.546456     -0.460897
  H       0.108598     -1.155381      0.237717
  H      -7.211140     -5.376164      5.985097
  H      -8.696818     -4.450317      5.649061
  H      -8.327556     -5.903536      4.697166
  H      -6.728741     -3.277606      4.756173
  H      -7.368625     -3.043031      2.376890
  H      -8.504966     -4.400636      2.529288
  H     -10.697274     -4.046420      3.561324
  H     -12.344685     -2.513727      4.589258
  H     -11.493788      1.034356      5.612348
  H     -12.796418      0.259587      4.709851
  H     -14.608262     -0.358521      6.036134
  H     -15.561401     -1.250381      8.151229
  H     -14.051675     -1.885167     10.030675
  H     -11.585383     -1.622072      9.774284
  H     -10.639979     -0.746089      7.649603
  H      -9.331344      0.547551      4.849549
  H      -7.677311     -0.993468      3.847305
  H      -4.514696     -5.946127      7.121449
  H      -2.944828     -6.743643      7.398103
  H      -3.462012     -5.426008      8.462903
  H      -3.440057     -3.813716      6.604947
  H      -1.152563     -3.393892      6.373104
  H      -1.503512     -3.975812      8.007126
  H      -0.858970     -6.507247      8.520375
  H       0.964701     -8.147112      8.228812
  H       3.372342     -8.071331      5.335071
  H       2.588644     -9.179263      6.474815
  H       3.676492     -9.713126      8.478992
  H       5.451519     -9.293318     10.165544
  H       6.860257     -7.241493     10.011311
  H       6.473153     -5.617412      8.159020
  H       4.689575     -6.033774      6.488930
  H       2.426510     -5.920603      4.849141
  H       0.600232     -4.288487      5.137241
  N      -4.369386     -2.606371      4.583496
  N      -4.621587     -1.603564      5.290686
  H      -4.629210     -0.730072      4.734816
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.219545492374
  N      -3.298522     -3.552066      1.993006
  C      -2.934697     -4.548949      0.984505
  C      -2.715324     -5.905880      1.638392
  N      -3.744343     -6.172853      2.667387
  C      -5.060578     -6.542308      2.098041
  C      -6.172839     -6.183464      3.076204
  N      -5.940406     -4.846898      3.625488
  Mo     -4.077266     -4.184644      3.714061
  N      -2.936854     -5.101745      5.065951
  C      -2.333954     -6.378664      4.665720
  C      -3.270197     -7.112017      3.710296
  H      -2.132165     -7.025388      5.532831
  H      -1.352397     -6.218873      4.183216
  H      -4.151161     -7.454755      4.270626
  H      -2.781539     -7.991955      3.251514
  H      -7.134675     -6.239535      2.535234
  H      -6.229514     -6.941511      3.882698
  H      -5.187942     -5.959241      1.175175
  H      -5.088877     -7.616394      1.836617
  H      -1.995913     -4.280844      0.471442
  H      -3.711302     -4.620000      0.196425
  H      -1.746749     -5.888398      2.153829
  H      -2.693366     -6.716703      0.886705
  C      -3.162201     -1.833763      0.154646
  C      -3.047901     -2.144628      1.649295
  C      -1.700258     -1.648940      2.255058
  C      -0.490952     -2.438975      1.838639
  C      -0.133348     -3.606834      2.530625
  C       0.963042     -4.373767      2.137450
  C       1.757735     -3.990650      1.048506
  C       3.005221     -4.770379      0.676108
  C       4.193053     -4.368434      1.526926
  C       4.987630     -3.264900      1.189558
  C       6.045452     -2.869122      2.010754
  C       6.330531     -3.576673      3.181169
  C       5.549314     -4.682473      3.525059
  C       4.487018     -5.068190      2.705454
  C       1.410546     -2.819494      0.362497
  C       0.303932     -2.060300      0.747655
  C      -7.863224     -5.060398      5.214311
  C      -7.116027     -4.188544      4.203173
  C      -8.052396     -3.643189      3.089166
  C      -9.077496     -2.684596      3.626432
  C     -10.393738     -3.080646      3.905365
  C     -11.306632     -2.195196      4.476213
  C     -10.937846     -0.877116      4.779849
  C     -11.934086      0.077039      5.402305
  C     -12.515601     -0.425989      6.706361
  C     -13.898051     -0.571166      6.874060
  C     -14.429894     -1.034284      8.081197
  C     -13.581166     -1.359687      9.140246
  C     -12.198143     -1.221227      8.983288
  C     -11.672176     -0.761529      7.776494
  C      -9.625790     -0.477981      4.499555
  C      -8.710167     -1.366935      3.933974
  C      -3.461309     -5.760061      7.413351
  C      -2.826039     -4.720651      6.480344
  C      -1.397415     -4.292893      6.926064
  C      -0.282137     -5.295935      6.800029
  C      -0.153873     -6.390204      7.671417
  C       0.868677     -7.324803      7.509225
  C       1.809657     -7.195706      6.477677
  C       2.949841     -8.181246      6.335106
  C       4.040629     -7.956937      7.363090
  C       4.270682     -8.890280      8.380880
  C       5.260214     -8.673149      9.343880
  C       6.036973     -7.514382      9.299907
  C       5.815893     -6.574796      8.288065
  C       4.824803     -6.794437      7.331433
  C       1.699854     -6.092175      5.624415
  C       0.675352     -5.160094      5.786093
  H      -4.131256     -2.169965     -0.241149
  H      -2.364377     -2.304891     -0.435908
  H      -3.092310     -0.747360      0.001109
  H      -3.826679     -1.556652      2.159098
  H      -1.569433     -0.588973      1.982719
  H      -1.812605     -1.700202      3.348786
  H      -0.732626     -3.913254      3.389917
  H       1.221752     -5.272946      2.702915
  H       3.230412     -4.604951     -0.387992
  H       2.824007     -5.846971      0.814288
  H       4.772192     -2.705982      0.275727
  H       6.656318     -2.008950      1.730127
  H       7.161108     -3.270589      3.819350
  H       5.763297     -5.242010      4.437930
  H       3.882093     -5.938785      2.972231
  H       2.018441     -2.492858     -0.484986
  H       0.057703     -1.149908      0.195349
  H      -7.179759     -5.391377      6.010101
  H      -8.679495     -4.488085      5.675764
  H      -8.304522     -5.952578      4.744212
  H      -6.732965     -3.309444      4.740448
  H      -7.405656     -3.128961      2.361149
  H      -8.541261     -4.480252      2.565125
  H     -10.703194     -4.104226      3.679103
  H     -12.321336     -2.533158      4.700982
  H     -11.439846      1.048019      5.569002
  H     -12.759426      0.267342      4.697001
  H     -14.565923     -0.317876      6.046867
  H     -15.510611     -1.142126      8.192397
  H     -13.993070     -1.723202     10.083306
  H     -11.527487     -1.475112      9.806489
  H     -10.590413     -0.666789      7.652629
  H      -9.311624      0.541345      4.737907
  H      -7.685512     -1.037887      3.741804
  H      -4.507324     -5.928362      7.119310
  H      -2.938539     -6.726883      7.400698
  H      -3.448960     -5.395604      8.451270
  H      -3.421718     -3.802235      6.578008
  H      -1.133566     -3.398300      6.341598
  H      -1.485919     -3.973129      7.978238
  H      -0.862795     -6.510170      8.493367
  H       0.949052     -8.164085      8.205045
  H       3.373729     -8.093296      5.322258
  H       2.569994     -9.209015      6.439092
  H       3.666045     -9.799811      8.418135
  H       5.424859     -9.412859     10.129700
  H       6.811501     -7.341945     10.049108
  H       6.417276     -5.664579      8.245873
  H       4.648547     -6.048567      6.552710
  H       2.429949     -5.951614      4.823426
  H       0.616774     -4.305605      5.109272
  N      -4.382536     -2.630039      4.550032
  N      -4.638396     -1.623626      5.250839
  H      -4.656969     -0.755396      4.687063
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.219589160117
  N      -3.283171     -3.543884      2.000933
  C      -2.928514     -4.544786      0.993420
  C      -2.713931     -5.900523      1.651416
  N      -3.743237     -6.156692      2.683551
  C      -5.061515     -6.521840      2.115680
  C      -6.170853     -6.158164      3.094838
  N      -5.931012     -4.823389      3.645274
  Mo     -4.064700     -4.168030      3.724742
  N      -2.926805     -5.083976      5.077778
  C      -2.331595     -6.365970      4.680699
  C      -3.272653     -7.096513      3.728430
  H      -2.136460     -7.012649      5.549512
  H      -1.348255     -6.214195      4.199786
  H      -4.155086     -7.433664      4.289844
  H      -2.790140     -7.980346      3.270734
  H      -7.133254     -6.208055      2.554154
  H      -6.232458     -6.917115      3.900125
  H      -5.186851     -5.938125      1.192977
  H      -5.093495     -7.595641      1.853684
  H      -1.990491     -4.282681      0.475692
  H      -3.708376     -4.614606      0.208507
  H      -1.744234     -5.887270      2.165240
  H      -2.698275     -6.714189      0.902772
  C      -3.153453     -1.832238      0.156269
  C      -3.029870     -2.137874      1.650946
  C      -1.676697     -1.644185      2.245096
  C      -0.473793     -2.443869      1.830222
  C      -0.119763     -3.606820      2.531792
  C       0.970093     -4.383890      2.141441
  C       1.761619     -4.016377      1.045062
  C       3.003179     -4.804953      0.675322
  C       4.203079     -4.386871      1.501428
  C       5.013669     -3.313654      1.109249
  C       6.085688     -2.900529      1.903039
  C       6.368329     -3.560001      3.101638
  C       5.570035     -4.634505      3.501271
  C       4.494886     -5.038320      2.707825
  C       1.416954     -2.851356      0.347730
  C       0.317035     -2.081376      0.730723
  C      -7.857130     -5.034059      5.230089
  C      -7.103380     -4.160438      4.225273
  C      -8.034628     -3.604274      3.113276
  C      -9.064689     -2.651938      3.653677
  C     -10.391568     -3.044989      3.883120
  C     -11.314918     -2.168827      4.451253
  C     -10.945301     -0.863234      4.803919
  C     -11.951262      0.081234      5.425828
  C     -12.567391     -0.451734      6.702046
  C     -13.954374     -0.587770      6.834601
  C     -14.517935     -1.079217      8.015888
  C     -13.696724     -1.442533      9.084176
  C     -12.309342     -1.313070      8.962261
  C     -11.751757     -0.825032      7.781115
  C      -9.622719     -0.467281      4.573031
  C      -8.697202     -1.346450      4.008539
  C      -3.450331     -5.728743      7.429415
  C      -2.810124     -4.697671      6.490825
  C      -1.378910     -4.273249      6.931751
  C      -0.269358     -5.283724      6.809861
  C      -0.145415     -6.372616      7.688708
  C       0.869698     -7.315612      7.529917
  C       1.806532     -7.202213      6.492928
  C       2.935227     -8.200676      6.349732
  C       4.036095     -7.979800      7.367654
  C       4.257056     -8.901286      8.398037
  C       5.256478     -8.686042      9.351230
  C       6.052355     -7.541559      9.284313
  C       5.840963     -6.614289      8.259081
  C       4.840302     -6.831941      7.312213
  C       1.702863     -6.102991      5.633599
  C       0.687128     -5.160737      5.793619
  H      -4.127044     -2.165327     -0.230944
  H      -2.362500     -2.309750     -0.438396
  H      -3.079199     -0.746902     -0.002226
  H      -3.803007     -1.544956      2.163720
  H      -1.542446     -0.586774      1.964643
  H      -1.783144     -1.687267      3.339790
  H      -0.718683     -3.903340      3.394855
  H       1.223587     -5.280379      2.713238
  H       3.217434     -4.660928     -0.394106
  H       2.822340     -5.878569      0.836084
  H       4.798645     -2.791627      0.173727
  H       6.708306     -2.064116      1.579744
  H       7.209372     -3.240524      3.719169
  H       5.781383     -5.155648      4.437264
  H       3.876458     -5.883449      3.020048
  H       2.022266     -2.537781     -0.506545
  H       0.072824     -1.175698      0.169871
  H      -7.175755     -5.378870      6.021667
  H      -8.666674     -4.457739      5.698561
  H      -8.308850     -5.917083      4.752879
  H      -6.716643     -3.286962      4.769011
  H      -7.385302     -3.083810      2.392039
  H      -8.523048     -4.435742      2.580142
  H     -10.701274     -4.059210      3.618265
  H     -12.338563     -2.504481      4.635168
  H     -11.455053      1.043788      5.630862
  H     -12.757237      0.295351      4.705252
  H     -14.600670     -0.304963      5.999889
  H     -15.601836     -1.179583      8.099433
  H     -14.133287     -1.828094     10.007129
  H     -11.659622     -1.596287      9.792635
  H     -10.666689     -0.737760      7.685177
  H      -9.310369      0.543663      4.847086
  H      -7.665284     -1.019975      3.854286
  H      -4.497590     -5.892579      7.137233
  H      -2.934441     -6.699174      7.419644
  H      -3.434935     -5.360056      8.465758
  H      -3.401880     -3.776280      6.585233
  H      -1.111623     -3.384127      6.340823
  H      -1.463745     -3.945593      7.981814
  H      -0.851202     -6.481315      8.514746
  H       0.945586     -8.150390      8.231578
  H       3.352850     -8.125091      5.333364
  H       2.545244     -9.223513      6.464520
  H       3.637767     -9.799986      8.452938
  H       5.413734     -9.416250     10.147359
  H       6.834556     -7.370966     10.025885
  H       6.458104     -5.715780      8.198415
  H       4.672550     -6.096464      6.521612
  H       2.431666     -5.974712      4.829634
  H       0.633929     -4.309710      5.111940
  N      -4.361623     -2.609600      4.556944
  N      -4.614825     -1.600027      5.254726
  H      -4.595882     -0.730250      4.693172
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.219612848464
  N      -3.288962     -3.546509      1.986927
  C      -2.930621     -4.545499      0.979340
  C      -2.712029     -5.901153      1.636551
  N      -3.740277     -6.159979      2.669104
  C      -5.058165     -6.527045      2.101646
  C      -6.167290     -6.166808      3.082121
  N      -5.930277     -4.831867      3.633654
  Mo     -4.065105     -4.173505      3.712208
  N      -2.924364     -5.088166      5.064103
  C      -2.328574     -6.369980      4.666684
  C      -3.268227     -7.100388      3.712806
  H      -2.135063     -7.018350      5.534623
  H      -1.344724     -6.217365      4.187201
  H      -4.150196     -7.439100      4.274102
  H      -2.785075     -7.983275      3.254114
  H      -7.129653     -6.218147      2.541328
  H      -6.227044     -6.926497      3.886699
  H      -5.185667     -5.942359      1.179877
  H      -5.088250     -7.600585      1.838408
  H      -1.992656     -4.281031      0.462478
  H      -3.709361     -4.617211      0.193446
  H      -1.742022     -5.885623      2.150124
  H      -2.694200     -6.714410      0.887609
  C      -3.160161     -1.833290      0.142557
  C      -3.041654     -2.138306      1.637648
  C      -1.692958     -1.638344      2.235694
  C      -0.486425     -2.434870      1.825871
  C      -0.132719     -3.597509      2.528032
  C       0.958539     -4.372957      2.139356
  C       1.751975     -4.004302      1.044955
  C       2.994977     -4.791997      0.679914
  C       4.187221     -4.380575      1.520494
  C       4.991304     -3.294116      1.152270
  C       6.054991     -2.886408      1.959731
  C       6.336236     -3.565336      3.147980
  C       5.544394     -4.652965      3.523659
  C       4.477283     -5.050992      2.716634
  C       1.407911     -2.839648      0.346932
  C       0.306492     -2.070873      0.728292
  C      -7.850988     -5.047157      5.224067
  C      -7.103463     -4.172159      4.215462
  C      -8.040069     -3.620773      3.105726
  C      -9.064513     -2.663281      3.647549
  C     -10.389113     -3.052879      3.895556
  C     -11.305015     -2.171502      4.467308
  C     -10.930802     -0.863100      4.804757
  C     -11.928180      0.086830      5.431941
  C     -12.539770     -0.442421      6.711852
  C     -13.926324     -0.573337      6.852289
  C     -14.484836     -1.062894      8.036864
  C     -13.658787     -1.429495      9.100167
  C     -12.271637     -1.305120      8.970263
  C     -11.719151     -0.818915      7.786054
  C      -9.611083     -0.470223      4.554159
  C      -8.692698     -1.354928      3.986570
  C      -3.453323     -5.735852      7.413899
  C      -2.811803     -4.703018      6.478346
  C      -1.382988     -4.274328      6.923671
  C      -0.272589     -5.285007      6.807470
  C      -0.145986     -6.365577      7.696401
  C       0.869601     -7.309090      7.544869
  C       1.802943     -7.206075      6.503809
  C       2.929935     -8.207117      6.366895
  C       4.034894     -7.978445      7.378761
  C       4.263325     -8.895082      8.411846
  C       5.267401     -8.673652      9.358671
  C       6.060461     -7.527822      9.282500
  C       5.841771     -6.605551      8.254328
  C       4.836762     -6.829460      7.313607
  C       1.696918     -6.115184      5.634672
  C       0.682326     -5.170408      5.788906
  H      -4.130995     -2.168671     -0.249623
  H      -2.365033     -2.307730     -0.448790
  H      -3.088518     -0.747566     -0.014540
  H      -3.819737     -1.548937      2.147207
  H      -1.561398     -0.581183      1.953403
  H      -1.802564     -1.679910      3.330198
  H      -0.733831     -3.896496      3.388979
  H       1.210427     -5.270784      2.709663
  H       3.219884     -4.638990     -0.386037
  H       2.811085     -5.866520      0.829931
  H       4.776316     -2.756134      0.225798
  H       6.672367     -2.039128      1.655328
  H       7.171318     -3.250612      3.775943
  H       5.754492     -5.189193      4.451510
  H       3.865322     -5.907451      3.008972
  H       2.014323     -2.526089     -0.506565
  H       0.061560     -1.166015      0.166404
  H      -7.166118     -5.385371      6.015508
  H      -8.662950     -4.474219      5.692506
  H      -8.297880     -5.934172      4.750014
  H      -6.718297     -3.296517      4.756892
  H      -7.394126     -3.104444      2.378581
  H      -8.533471     -4.453618      2.579575
  H     -10.702854     -4.069308      3.644108
  H     -12.326055     -2.505988      4.667070
  H     -11.425572      1.046679      5.633620
  H     -12.737099      0.305070      4.715806
  H     -14.576203     -0.288035      6.021240
  H     -15.568577     -1.159293      8.126741
  H     -14.091423     -1.813792     10.025481
  H     -11.618082     -1.591032      9.796687
  H     -10.634250     -0.735847      7.683476
  H      -9.294589      0.542770      4.815666
  H      -7.662312     -1.030115      3.819265
  H      -4.499442     -5.900650      7.118066
  H      -2.936584     -6.705800      7.403867
  H      -3.441741     -5.368589      8.450770
  H      -3.407094     -3.783788      6.570635
  H      -1.115115     -3.386645      6.331095
  H      -1.471131     -3.943610      7.972413
  H      -0.848526     -6.465801      8.526176
  H       0.948053     -8.136509      8.254919
  H       3.344464     -8.142632      5.348470
  H       2.538730     -9.228073      6.493710
  H       3.646212     -9.794812      8.473990
  H       5.430254     -9.399947     10.157243
  H       6.846197     -7.352369     10.019174
  H       6.456972     -5.706249      8.186341
  H       4.663619     -6.098014      6.520167
  H       2.424606     -5.994204      4.828790
  H       0.627543     -4.325445      5.099677
  N      -4.363929     -2.616420      4.546618
  N      -4.617982     -1.608016      5.245747
  H      -4.608547     -0.737961      4.684283
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.219623038651
  N      -3.290774     -3.553006      1.992028
  C      -2.931812     -4.553988      0.986803
  C      -2.712315     -5.907736      1.647276
  N      -3.739924     -6.164142      2.681141
  C      -5.057990     -6.534253      2.115746
  C      -6.166400     -6.173581      3.096809
  N      -5.930182     -4.837293      3.645183
  Mo     -4.065217     -4.176897      3.719269
  N      -2.920275     -5.085452      5.071252
  C      -2.325329     -6.368735      4.677060
  C      -3.266188     -7.101770      3.726688
  H      -2.131669     -7.014616      5.546908
  H      -1.341883     -6.217772      4.196251
  H      -4.147345     -7.439223      4.290032
  H      -2.783675     -7.985763      3.269491
  H      -7.129240     -6.227008      2.556999
  H      -6.224732     -6.931718      3.902960
  H      -5.187483     -5.951372      1.193081
  H      -5.086613     -7.608318      1.854428
  H      -1.993958     -4.290256      0.469277
  H      -3.710488     -4.628177      0.201060
  H      -1.742356     -5.890304      2.160661
  H      -2.694344     -6.723134      0.900688
  C      -3.166728     -1.844282      0.143085
  C      -3.045860     -2.145285      1.638821
  C      -1.697081     -1.642341      2.234047
  C      -0.488889     -2.436264      1.823624
  C      -0.130713     -3.596618      2.527403
  C       0.963714     -4.368234      2.140048
  C       1.755740     -3.998329      1.044893
  C       3.002917     -4.780721      0.682345
  C       4.190950     -4.366401      1.527738
  C       4.987698     -3.271992      1.166838
  C       6.047814     -2.861641      1.977553
  C       6.332738     -3.545621      3.162144
  C       5.548148     -4.640875      3.530642
  C       4.484519     -5.041699      2.720231
  C       1.406357     -2.836665      0.344425
  C       0.301972     -2.071451      0.724843
  C      -7.849548     -5.048334      5.237493
  C      -7.103742     -4.176483      4.224909
  C      -8.042081     -3.630846      3.113985
  C      -9.065083     -2.670034      3.652704
  C     -10.389697     -3.057101      3.904605
  C     -11.304115     -2.171903      4.472847
  C     -10.928555     -0.861791      4.802311
  C     -11.924595      0.093543      5.423550
  C     -12.547102     -0.432221      6.699492
  C     -13.934950     -0.559423      6.829977
  C     -14.503369     -1.046034      8.011095
  C     -13.686037     -1.413371      9.080871
  C     -12.297632     -1.292613      8.960931
  C     -11.735265     -0.809367      7.780158
  C      -9.608713     -0.471614      4.548111
  C      -8.691761     -1.360218      3.984455
  C      -3.443061     -5.725640      7.423983
  C      -2.803043     -4.696132      6.483869
  C      -1.372148     -4.269087      6.923418
  C      -0.264299     -5.282247      6.804190
  C      -0.137791     -6.363105      7.692867
  C       0.874303     -7.309831      7.537802
  C       1.804247     -7.209761      6.493323
  C       2.927438     -8.214393      6.352295
  C       4.036048     -7.991424      7.361520
  C       4.269422     -8.914735      8.387518
  C       5.277228     -8.698745      9.331719
  C       6.068973     -7.551729      9.260000
  C       5.845199     -6.622681      8.238988
  C       4.836521     -6.841136      7.300944
  C       1.698209     -6.118785      5.624345
  C       0.687046     -5.170903      5.781951
  H      -4.138055     -2.180703     -0.247051
  H      -2.372343     -2.320045     -0.448232
  H      -3.095491     -0.758906     -0.016844
  H      -3.823981     -1.555787      2.148069
  H      -1.568276     -0.585193      1.950395
  H      -1.804733     -1.683048      3.328811
  H      -0.730121     -3.896397      3.389299
  H       1.219475     -5.263789      2.712315
  H       3.231256     -4.624012     -0.382410
  H       2.823357     -5.856478      0.828730
  H       4.769529     -2.729861      0.243501
  H       6.659561     -2.008311      1.678667
  H       7.165113     -3.228857      3.792718
  H       5.760944     -5.180925      4.455675
  H       3.878299     -5.904107      3.007501
  H       2.011113     -2.522602     -0.510071
  H       0.053185     -1.168651      0.161322
  H      -7.163934     -5.381347      6.030504
  H      -8.662796     -4.475078      5.703462
  H      -8.294453     -5.938500      4.767418
  H      -6.719178     -3.298155      4.762417
  H      -7.397379     -3.118242      2.383044
  H      -8.537156     -4.465951      2.593017
  H     -10.704715     -4.074658      3.659246
  H     -12.325157     -2.504555      4.675745
  H     -11.417797      1.050582      5.628257
  H     -12.727715      0.316439      4.702263
  H     -14.578010     -0.273350      5.993865
  H     -15.588011     -1.139466      8.093173
  H     -14.126389     -1.795391     10.003509
  H     -11.650749     -1.578948      9.792477
  H     -10.649381     -0.729034      7.685698
  H      -9.291098      0.542574      4.803718
  H      -7.661235     -1.037234      3.814198
  H      -4.490423     -5.889287      7.131898
  H      -2.928144     -6.696671      7.414065
  H      -3.427371     -5.356211      8.460021
  H      -3.396630     -3.775693      6.575438
  H      -1.104814     -3.382571      6.328730
  H      -1.456097     -3.936945      7.972007
  H      -0.838105     -6.461547      8.524851
  H       0.952781     -8.137220      8.247937
  H       3.339614     -8.149974      5.332864
  H       2.533009     -9.234179      6.478642
  H       3.653186     -9.815310      8.446290
  H       5.443868     -9.430202     10.124813
  H       6.857493     -7.380489      9.994726
  H       6.459252     -5.722292      8.174656
  H       4.659151     -6.104480      6.513280
  H       2.423388     -6.000733      4.815643
  H       0.632809     -4.325842      5.092824
  N      -4.364176     -2.618063      4.549936
  N      -4.616561     -1.607666      5.246502
  H      -4.616519     -0.740098      4.681044
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.219630620486
  N      -3.290761     -3.556422      1.991987
  C      -2.930362     -4.558592      0.988969
  C      -2.711789     -5.911255      1.651780
  N      -3.739724     -6.165466      2.685641
  C      -5.058020     -6.536337      2.121228
  C      -6.165867     -6.175749      3.103000
  N      -5.929339     -4.839444      3.650837
  Mo     -4.064406     -4.177974      3.720480
  N      -2.916628     -5.082393      5.072371
  C      -2.323901     -6.367607      4.680951
  C      -3.266149     -7.101372      3.732675
  H      -2.131298     -7.011821      5.552239
  H      -1.340472     -6.219182      4.199412
  H      -4.147148     -7.437056      4.297354
  H      -2.784795     -7.986637      3.276725
  H      -7.128952     -6.229367      2.563626
  H      -6.223827     -6.933750      3.909325
  H      -5.188839     -5.953568      1.198645
  H      -5.086194     -7.610459      1.860039
  H      -1.991673     -4.295887      0.472348
  H      -3.707842     -4.634079      0.202093
  H      -1.742290     -5.893032      2.165857
  H      -2.693589     -6.728205      0.906916
  C      -3.170027     -1.850840      0.140266
  C      -3.047581     -2.148975      1.636477
  C      -1.698773     -1.643905      2.229786
  C      -0.489494     -2.435816      1.818195
  C      -0.127973     -3.594387      2.523185
  C       0.967823     -4.364014      2.135678
  C       1.757867     -3.994009      1.038915
  C       3.006540     -4.774416      0.676632
  C       4.192490     -4.361449      1.525850
  C       4.988295     -3.264862      1.169046
  C       6.047348     -2.855824      1.981713
  C       6.332159     -3.543231      3.164461
  C       5.548495     -4.640444      3.528888
  C       4.485691     -5.039892      2.716519
  C       1.404891     -2.834063      0.337189
  C       0.299134     -2.070847      0.717935
  C      -7.845951     -5.049430      5.246455
  C      -7.102159     -4.178465      4.231458
  C      -8.043172     -3.634751      3.121935
  C      -9.064090     -2.672288      3.661727
  C     -10.389086     -3.056660      3.915134
  C     -11.301503     -2.169469      4.483569
  C     -10.923746     -0.859553      4.811265
  C     -11.918201      0.099282      5.429684
  C     -12.555118     -0.428067      6.697658
  C     -13.944719     -0.549002      6.814804
  C     -14.526418     -1.037039      7.988885
  C     -13.720802     -1.412083      9.064864
  C     -12.330762     -1.297584      8.958248
  C     -11.755133     -0.812928      7.784450
  C      -9.603137     -0.472204      4.556176
  C      -8.688129     -1.362916      3.992743
  C      -3.435180     -5.714985      7.428030
  C      -2.795401     -4.689296      6.483570
  C      -1.362638     -4.264198      6.918825
  C      -0.256930     -5.279685      6.799216
  C      -0.131797     -6.359623      7.689292
  C       0.877983     -7.308905      7.534452
  C       1.807557     -7.211780      6.489260
  C       2.929063     -8.218289      6.349219
  C       4.037620     -7.997813      7.359126
  C       4.274974     -8.926762      8.379121
  C       5.282921     -8.713333      9.323797
  C       6.070710     -7.563191      9.258645
  C       5.842765     -6.628375      8.243834
  C       4.833880     -6.844209      7.305402
  C       1.702650     -6.121876      5.618858
  C       0.693315     -5.171973      5.775544
  H      -4.142017     -2.186855     -0.248556
  H      -2.376648     -2.328334     -0.450993
  H      -3.097981     -0.765757     -0.021607
  H      -3.825925     -1.559811      2.145582
  H      -1.571987     -0.586669      1.945501
  H      -1.804696     -1.684416      3.324718
  H      -0.725213     -3.893960      3.386616
  H       1.226632     -5.257761      2.709453
  H       3.237823     -4.613975     -0.386984
  H       2.828122     -5.850941      0.818569
  H       4.770286     -2.720285      0.247112
  H       6.658498     -2.001027      1.685818
  H       7.163771     -3.227627      3.796637
  H       5.760903     -5.183028      4.452479
  H       3.879999     -5.903640      3.001484
  H       2.007924     -2.520075     -0.518528
  H       0.047570     -1.169445      0.153436
  H      -7.159267     -5.378554      6.040205
  H      -8.660567     -4.477103      5.711194
  H      -8.288511     -5.941921      4.778619
  H      -6.716851     -3.299229      4.766938
  H      -7.400408     -3.123519      2.388263
  H      -8.540547     -4.470219      2.603794
  H     -10.706355     -4.073851      3.671118
  H     -12.322826     -2.500593      4.687517
  H     -11.406507      1.051891      5.642848
  H     -12.713822      0.331601      4.702973
  H     -14.578572     -0.256651      5.973843
  H     -15.612220     -1.125389      8.060589
  H     -14.171531     -1.795258      9.982000
  H     -11.692953     -1.589773      9.794756
  H     -10.668057     -0.737288      7.700480
  H      -9.283046      0.541258      4.811555
  H      -7.657067     -1.041683      3.822303
  H      -4.483636     -5.876817      7.138803
  H      -2.922600     -6.687294      7.419133
  H      -3.416072     -5.343161      8.463135
  H      -3.387140     -3.767528      6.573652
  H      -1.094998     -3.379010      6.322176
  H      -1.443690     -3.930123      7.966981
  H      -0.831950     -6.455905      8.521722
  H       0.955539     -8.135186      8.245985
  H       3.342102     -8.154668      5.330046
  H       2.532643     -9.237343      6.475187
  H       3.661668     -9.829638      8.432970
  H       5.452665     -9.449197     10.112145
  H       6.859217     -7.393867      9.993838
  H       6.453533     -5.725372      8.184917
  H       4.652851     -6.103064      6.522904
  H       2.427606     -6.006938      4.809374
  H       0.640879     -4.327715      5.085379
  N      -4.361630     -2.617573      4.548829
  N      -4.611455     -1.605268      5.243254
  H      -4.611330     -0.738903      4.675929
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.219632962619
  N      -3.289930     -3.557533      1.990040
  C      -2.928476     -4.559928      0.987831
  C      -2.710511     -5.912181      1.651710
  N      -3.739047     -6.165774      2.684979
  C      -5.057230     -6.536200      2.120148
  C      -6.165455     -6.175392      3.101490
  N      -5.928775     -4.839235      3.649631
  Mo     -4.063843     -4.178011      3.718837
  N      -2.916416     -5.081714      5.071552
  C      -2.323901     -6.367227      4.680939
  C      -3.266222     -7.101166      3.732719
  H      -2.131949     -7.011303      5.552440
  H      -1.340248     -6.219318      4.199710
  H      -4.147435     -7.436140      4.297484
  H      -2.785075     -7.986966      3.277534
  H      -7.128242     -6.228653      2.561550
  H      -6.224027     -6.933483      3.907679
  H      -5.187627     -5.953266      1.197603
  H      -5.085676     -7.610289      1.858871
  H      -1.989174     -4.297623      0.472101
  H      -3.704975     -4.635908      0.200004
  H      -1.741422     -5.893530      2.166568
  H      -2.691640     -6.729631      0.907403
  C      -3.169454     -1.852854      0.137606
  C      -3.047445     -2.150096      1.633999
  C      -1.699128     -1.644001      2.227610
  C      -0.489377     -2.435752      1.816853
  C      -0.127524     -3.593522      2.523095
  C       0.968393     -4.363356      2.136227
  C       1.758206     -3.994388      1.038867
  C       3.006697     -4.775315      0.676825
  C       4.192369     -4.364206      1.527312
  C       4.989038     -3.267705      1.172021
  C       6.047708     -2.859888      1.985793
  C       6.331303     -3.548407      3.168206
  C       5.546844     -4.645573      3.531082
  C       4.484462     -5.043899      2.717514
  C       1.404990     -2.835134      0.336167
  C       0.299155     -2.071703      0.716297
  C      -7.844018     -5.049537      5.246783
  C      -7.101242     -4.178498      4.231074
  C      -8.043395     -3.634874      3.122429
  C      -9.063311     -2.671870      3.663286
  C     -10.388027     -3.055791      3.918679
  C     -11.299452     -2.168355      4.488451
  C     -10.920972     -0.858537      4.815559
  C     -11.914261      0.100880      5.434973
  C     -12.554852     -0.428057      6.700377
  C     -13.944966     -0.545689      6.814779
  C     -14.529956     -1.035263      7.986601
  C     -13.727168     -1.415156      9.063002
  C     -12.336646     -1.303984      8.959130
  C     -11.757739     -0.817767      7.787585
  C      -9.600583     -0.471568      4.558397
  C      -8.686573     -1.362535      3.993686
  C      -3.437620     -5.714087      7.426899
  C      -2.796917     -4.688420      6.483005
  C      -1.364688     -4.263126      6.919571
  C      -0.258435     -5.277945      6.799824
  C      -0.133011     -6.358199      7.689494
  C       0.877115     -7.307095      7.534352
  C       1.806704     -7.209243      6.489160
  C       2.928426     -8.215408      6.348706
  C       4.037569     -7.994754      7.357978
  C       4.278398     -8.925875      8.375185
  C       5.287193     -8.712750      9.319044
  C       6.072394     -7.560721      9.255823
  C       5.841002     -6.623745      8.243779
  C       4.831237     -6.839266      7.306198
  C       1.701425     -6.118977      5.619231
  C       0.691831     -5.169439      5.776285
  H      -4.141469     -2.188585     -0.251367
  H      -2.376068     -2.331033     -0.453096
  H      -3.096889     -0.767877     -0.024847
  H      -3.826488     -1.561311      2.142468
  H      -1.572664     -0.586874      1.942672
  H      -1.805386     -1.683893      3.322499
  H      -0.724593     -3.892359      3.386885
  H       1.227542     -5.256320      2.711059
  H       3.239055     -4.613715     -0.386364
  H       2.827432     -5.851905      0.817243
  H       4.772047     -2.722334      0.250315
  H       6.659501     -2.005128      1.691105
  H       7.162558     -3.233725      3.801308
  H       5.758244     -5.189172      4.454299
  H       3.878150     -5.907574      3.001478
  H       2.008091     -2.521763     -0.519738
  H       0.047595     -1.170743      0.151080
  H      -7.157026     -5.376583      6.041123
  H      -8.659739     -4.478038      5.710564
  H      -8.284747     -5.943303      4.779663
  H      -6.715558     -3.299232      4.766222
  H      -7.401505     -3.124071      2.387706
  H      -8.541847     -4.470313      2.605271
  H     -10.706036     -4.072927      3.675379
  H     -12.320421     -2.499577      4.693987
  H     -11.400698      1.051765      5.651417
  H     -12.707974      0.337263      4.707435
  H     -14.576557     -0.249557      5.973435
  H     -15.616106     -1.121011      8.056195
  H     -14.180498     -1.799544      9.978351
  H     -11.701070     -1.599966      9.796005
  H     -10.670368     -0.744711      7.705509
  H      -9.279577      0.541680      4.813498
  H      -7.655704     -1.041241      3.822179
  H      -4.485873     -5.875642      7.136742
  H      -2.925255     -6.686477      7.418444
  H      -3.419342     -5.342349      8.462051
  H      -3.389039     -3.766837      6.572268
  H      -1.097052     -3.377333      6.323825
  H      -1.446457     -3.929973      7.967992
  H      -0.833276     -6.455115      8.521739
  H       0.954794     -8.133727      8.245462
  H       3.340938     -8.151914      5.329287
  H       2.532271     -9.234527      6.475038
  H       3.667136     -9.830230      8.427523
  H       5.459636     -9.450326     10.105204
  H       6.861565     -7.391607      9.990355
  H       6.449706     -5.719249      8.186444
  H       4.647503     -6.096439      6.525950
  H       2.426215     -6.003665      4.809640
  H       0.639128     -4.325087      5.086286
  N      -4.360746     -2.616915      4.546162
  N      -4.609999     -1.603819      5.239632
  H      -4.606940     -0.737702      4.671967
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.219637376435
  N      -3.287436     -3.556283      1.988176
  C      -2.924045     -4.558654      0.986864
  C      -2.706859     -5.910501      1.652008
  N      -3.736439     -6.163750      2.684063
  C      -5.054292     -6.532946      2.118167
  C      -6.163318     -6.172391      3.098809
  N      -5.926688     -4.836679      3.648084
  Mo     -4.061885     -4.175760      3.717092
  N      -2.915030     -5.078700      5.071046
  C      -2.322820     -6.364476      4.681340
  C      -3.265170     -7.098469      3.732897
  H      -2.131719     -7.008525      5.553023
  H      -1.338842     -6.217191      4.200604
  H      -4.146841     -7.432219      4.297652
  H      -2.784273     -7.985134      3.279018
  H      -7.125510     -6.225012      2.557761
  H      -6.222797     -6.930989      3.904425
  H      -5.183715     -5.949084      1.196073
  H      -5.083328     -7.606816      1.856034
  H      -1.983682     -4.296606      0.472919
  H      -3.698776     -4.635169      0.197327
  H      -1.738377     -5.891085      2.168117
  H      -2.686666     -6.728446      0.908250
  C      -3.168361     -1.852053      0.135437
  C      -3.046101     -2.148704      1.631858
  C      -1.698212     -1.641257      2.225297
  C      -0.488434     -2.433629      1.815643
  C      -0.126316     -3.589983      2.524262
  C       0.968480     -4.361532      2.137551
  C       1.756915     -3.995694      1.038077
  C       3.003342     -4.779275      0.674672
  C       4.190416     -4.373678      1.525755
  C       4.992173     -3.280902      1.170258
  C       6.051978     -2.877042      1.984527
  C       6.331713     -3.565827      3.167693
  C       5.542379     -4.659487      3.530644
  C       4.479004     -5.054040      2.716399
  C       1.403850     -2.837519      0.333691
  C       0.299158     -2.072371      0.713635
  C      -7.839216     -5.047914      5.248207
  C      -7.098797     -4.176684      4.230903
  C      -8.043226     -3.633963      3.123586
  C      -9.062346     -2.670836      3.665922
  C     -10.386148     -3.055260      3.924878
  C     -11.296726     -2.168176      4.496829
  C     -10.918228     -0.858182      4.822800
  C     -11.910356      0.101374      5.443905
  C     -12.557951     -0.431089      6.704128
  C     -13.948974     -0.543407      6.812787
  C     -14.540331     -1.036359      7.980004
  C     -13.743104     -1.424991      9.057433
  C     -12.351751     -1.319201      8.959312
  C     -11.766513     -0.829546      7.792352
  C      -9.598673     -0.470547      4.561814
  C      -8.685575     -1.361109      3.994873
  C      -3.441384     -5.710646      7.425671
  C      -2.798519     -4.685224      6.482894
  C      -1.367087     -4.260299      6.922066
  C      -0.260212     -5.274364      6.802536
  C      -0.135334     -6.355591      7.691075
  C       0.875331     -7.303944      7.535917
  C       1.805800     -7.204705      6.491569
  C       2.927538     -8.210714      6.350754
  C       4.038072     -7.989605      7.358483
  C       4.286637     -8.925369      8.369564
  C       5.297573     -8.712998      9.311319
  C       6.077304     -7.557032      9.252024
  C       5.838247     -6.615456      8.246050
  C       4.826293     -6.830226      7.310623
  C       1.700991     -6.113361      5.622851
  C       0.691064     -5.164230      5.780157
  H      -4.140884     -2.186828     -0.253069
  H      -2.375654     -2.331469     -0.455180
  H      -3.094618     -0.767232     -0.027617
  H      -3.825882     -1.560721      2.140142
  H      -1.571817     -0.584496      1.938858
  H      -1.804686     -1.679700      3.320170
  H      -0.722641     -3.886680      3.389303
  H       1.227785     -5.253340      2.714048
  H       3.236192     -4.615622     -0.388055
  H       2.820852     -5.855730      0.812252
  H       4.778373     -2.735483      0.247827
  H       6.667570     -2.025003      1.689840
  H       7.163678     -3.254138      3.801335
  H       5.750761     -5.203779      4.454140
  H       3.868975     -5.914944      3.000705
  H       2.006501     -2.526141     -0.523287
  H       0.047955     -1.172165      0.147023
  H      -7.151682     -5.369938      6.044114
  H      -8.657805     -4.478491      5.709386
  H      -8.275362     -5.944808      4.782819
  H      -6.712764     -3.297000      4.765117
  H      -7.403098     -3.123608      2.387049
  H      -8.542646     -4.469924      2.608189
  H     -10.704496     -4.072613      3.682918
  H     -12.316753     -2.500547      4.705114
  H     -11.394205      1.049398      5.666797
  H     -12.700361      0.344859      4.714572
  H     -14.576132     -0.240558      5.970512
  H     -15.627080     -1.117946      8.045171
  H     -14.201474     -1.812010      9.969162
  H     -11.720613     -1.622036      9.797091
  H     -10.678607     -0.760629      7.714191
  H      -9.276983      0.542684      4.816132
  H      -7.655477     -1.038559      3.821160
  H      -4.489437     -5.870975      7.134106
  H      -2.929922     -6.683479      7.417785
  H      -3.424074     -5.339214      8.460964
  H      -3.390772     -3.763626      6.570769
  H      -1.098872     -3.373603      6.327953
  H      -1.450202     -3.928701      7.970937
  H      -0.836528     -6.453740      8.522362
  H       0.952300     -8.131667      8.245829
  H       3.338878     -8.148190      5.330753
  H       2.531584     -9.229760      6.478360
  H       3.679717     -9.832829      8.418819
  H       5.475987     -9.454222     10.092705
  H       6.868167     -7.388431      9.984855
  H       6.442592     -5.707851      8.191896
  H       4.636678     -6.083773      6.535271
  H       2.426109     -5.997172      4.813720
  H       0.638522     -4.319426      5.090690
  N      -4.358170     -2.613513      4.542802
  N      -4.605114     -1.598466      5.234228
  H      -4.597694     -0.733172      4.665406
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.219638741031
  N      -3.286754     -3.555957      1.988167
  C      -2.923057     -4.558375      0.986968
  C      -2.705892     -5.910115      1.652391
  N      -3.735649     -6.163244      2.684290
  C      -5.053505     -6.531878      2.118139
  C      -6.162639     -6.171351      3.098662
  N      -5.925919     -4.835767      3.648266
  Mo     -4.061086     -4.175217      3.717218
  N      -2.914435     -5.078116      5.071485
  C      -2.322365     -6.363904      4.681766
  C      -3.264842     -7.097862      3.733396
  H      -2.131174     -7.007962      5.553437
  H      -1.338409     -6.216724      4.200943
  H      -4.146678     -7.431109      4.298182
  H      -2.784162     -7.984836      3.279879
  H      -7.124731     -6.223731      2.557418
  H      -6.222322     -6.930120      3.904096
  H      -5.182519     -5.947676      1.196212
  H      -5.082926     -7.605667      1.855675
  H      -1.982521     -4.296290      0.473346
  H      -3.697484     -4.634980      0.197163
  H      -1.737441     -5.890478      2.168566
  H      -2.685527     -6.728175      0.908759
  C      -3.168250     -1.851815      0.135343
  C      -3.045606     -2.148393      1.631739
  C      -1.697662     -1.640748      2.224909
  C      -0.488121     -2.433683      1.815725
  C      -0.125807     -3.589401      2.525346
  C       0.968680     -4.361506      2.138897
  C       1.756521     -3.996950      1.038597
  C       3.002475     -4.781092      0.674885
  C       4.189845     -4.376711      1.526045
  C       4.992189     -3.284230      1.171002
  C       6.052052     -2.881120      1.985575
  C       6.331273     -3.570383      3.168572
  C       5.541437     -4.663857      3.531022
  C       4.478039     -5.057689      2.716456
  C       1.403300     -2.839462      0.333223
  C       0.298989     -2.073665      0.712969
  C      -7.837281     -5.047214      5.249647
  C      -7.097916     -4.175972      4.231614
  C      -8.043184     -3.633757      3.124698
  C      -9.061891     -2.670303      3.667236
  C     -10.385348     -3.054829      3.927831
  C     -11.295527     -2.167575      4.500226
  C     -10.916915     -0.857351      4.825062
  C     -11.908549      0.102652      5.446364
  C     -12.559706     -0.431033      6.704177
  C     -13.951156     -0.540954      6.809833
  C     -14.545775     -1.035063      7.974898
  C     -13.751439     -1.427291      9.053162
  C     -12.359691     -1.323921      8.958053
  C     -11.771216     -0.833086      7.793228
  C      -9.597745     -0.469582      4.562318
  C      -8.685073     -1.360273      3.994877
  C      -3.442661     -5.710521      7.425552
  C      -2.799043     -4.684918      6.483482
  C      -1.367943     -4.260088      6.923879
  C      -0.260853     -5.273903      6.804280
  C      -0.135998     -6.355600      7.692223
  C       0.874819     -7.303725      7.536699
  C       1.805357     -7.203896      6.492489
  C       2.927015     -8.209886      6.351140
  C       4.038999     -7.988046      7.357156
  C       4.292463     -8.925711      8.365253
  C       5.305163     -8.713138      9.305074
  C       6.081790     -7.555034      9.246802
  C       5.837820     -6.611532      8.243808
  C       4.824122     -6.826520      7.310324
  C       1.700609     -6.112055      5.624344
  C       0.690627     -5.163043      5.782178
  H      -4.141056     -2.186380     -0.252666
  H      -2.375947     -2.331649     -0.455490
  H      -3.094168     -0.767068     -0.027977
  H      -3.825363     -1.560470      2.140145
  H      -1.571038     -0.584203      1.937809
  H      -1.804220     -1.678503      3.319803
  H      -0.721835     -3.885214      3.390910
  H       1.228192     -5.252731      2.716192
  H       3.235188     -4.616814     -0.387770
  H       2.819239     -5.857527      0.811767
  H       4.778787     -2.738437      0.248698
  H       6.668070     -2.029238      1.691308
  H       7.163230     -3.259226      3.802488
  H       5.749468     -5.208699      4.454276
  H       3.867682     -5.918505      3.000263
  H       2.005659     -2.528962     -0.524285
  H       0.047797     -1.173916      0.145628
  H      -7.149506     -5.367302      6.046108
  H      -8.656953     -4.478564      5.709853
  H      -8.271762     -5.945335      4.785069
  H      -6.711797     -3.296041      4.765344
  H      -7.403561     -3.123952      2.387361
  H      -8.543026     -4.470030      2.610216
  H     -10.703808     -4.072364      3.686790
  H     -12.315243     -2.500094      4.709750
  H     -11.391077      1.049258      5.672221
  H     -12.696568      0.349287      4.715907
  H     -14.576046     -0.235347      5.966870
  H     -15.632800     -1.114762      8.037736
  H     -14.212376     -1.815196      9.963222
  H     -11.730845     -1.629581      9.796533
  H     -10.683044     -0.766007      7.717253
  H      -9.275918      0.543863      4.815617
  H      -7.655284     -1.037486      3.819796
  H      -4.490619     -5.870528      7.133492
  H      -2.931354     -6.683441      7.417586
  H      -3.425719     -5.339434      8.460985
  H      -3.391261     -3.763278      6.571087
  H      -1.099452     -3.373013      6.330472
  H      -1.451665     -3.929192      7.972933
  H      -0.837302     -6.454227      8.523364
  H       0.951715     -8.131948      8.246038
  H       3.337026     -8.148253      5.330526
  H       2.531348     -9.228872      6.480060
  H       3.687978     -9.834840      8.413716
  H       5.487359     -9.455861     10.084159
  H       6.874014     -7.386242      9.978119
  H       6.439664     -5.702214      8.190491
  H       4.630726     -6.078523      6.537397
  H       2.425650     -5.995316      4.815249
  H       0.637912     -4.317897      5.093128
  N      -4.356855     -2.612555      4.542347
  N      -4.602415     -1.596543      5.232812
  H      -4.593467     -0.731750      4.663230
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.219640961088
  N      -3.285686     -3.553761      1.990096
  C      -2.921815     -4.555746      0.988372
  C      -2.704476     -5.907786      1.653177
  N      -3.734362     -6.161470      2.684817
  C      -5.052240     -6.529117      2.118141
  C      -6.161491     -6.169165      3.098686
  N      -5.924877     -4.833874      3.649125
  Mo     -4.060013     -4.173888      3.718806
  N      -2.913848     -5.077597      5.073116
  C      -2.321686     -6.363009      4.682505
  C      -3.264099     -7.096506      3.733774
  H      -2.130022     -7.007502      5.553777
  H      -1.337836     -6.215422      4.201553
  H      -4.146219     -7.429520      4.298252
  H      -2.783541     -7.983555      3.280274
  H      -7.123491     -6.221237      2.557256
  H      -6.221255     -6.928460      3.903615
  H      -5.180683     -5.943990      1.196737
  H      -5.082188     -7.602655      1.854629
  H      -1.981213     -4.293146      0.475135
  H      -3.696097     -4.631911      0.198432
  H      -1.735952     -5.888212      2.169219
  H      -2.684025     -6.725460      0.909114
  C      -3.168042     -1.848622      0.138190
  C      -3.044298     -2.146141      1.634329
  C      -1.695773     -1.639174      2.226914
  C      -0.487149     -2.433428      1.817798
  C      -0.124889     -3.588612      2.528328
  C       0.968543     -4.362019      2.141582
  C       1.755286     -3.999424      1.039921
  C       2.999992     -4.784979      0.675039
  C       4.188414     -4.382807      1.525657
  C       4.992645     -3.291884      1.170231
  C       6.053314     -2.890435      1.984608
  C       6.331424     -3.579859      3.167751
  C       5.539810     -4.671963      3.530524
  C       4.475696     -5.064149      2.716145
  C       1.402223     -2.842484      0.333580
  C       0.299024     -2.075257      0.713717
  C      -7.834888     -5.045872      5.251888
  C      -7.097016     -4.174536      4.232911
  C      -8.043310     -3.633400      3.126270
  C      -9.061810     -2.669662      3.668599
  C     -10.384669     -3.054750      3.931518
  C     -11.294641     -2.167363      4.504076
  C     -10.916379     -0.856504      4.826728
  C     -11.907781      0.104039      5.447764
  C     -12.563925     -0.431047      6.702312
  C     -13.955929     -0.538185      6.803515
  C     -14.555172     -1.033555      7.965666
  C     -13.764977     -1.429903      9.045469
  C     -12.372718     -1.329350      8.954826
  C     -11.779659     -0.837223      7.792890
  C      -9.597909     -0.468126      4.561467
  C      -8.685441     -1.358925      3.993852
  C      -3.443630     -5.711726      7.426289
  C      -2.799508     -4.685415      6.485346
  C      -1.368744     -4.260790      6.927220
  C      -0.261589     -5.274540      6.807516
  C      -0.136901     -6.356851      7.694693
  C       0.874048     -7.304758      7.538723
  C       1.804753     -7.204245      6.494785
  C       2.926370     -8.210141      6.352933
  C       4.041444     -7.985767      7.355068
  C       4.304592     -8.925825      8.358435
  C       5.320843     -8.711644      9.294069
  C       6.091356     -7.549444      9.236316
  C       5.837661     -6.603477      8.238056
  C       4.820478     -6.820108      7.308759
  C       1.700162     -6.111856      5.627255
  C       0.690149     -5.162941      5.785707
  H      -4.141436     -2.182676     -0.248851
  H      -2.376640     -2.328722     -0.453652
  H      -3.093504     -0.763885     -0.024872
  H      -3.823487     -1.558200      2.143608
  H      -1.568334     -0.582905      1.939243
  H      -1.802193     -1.676280      3.321862
  H      -0.720352     -3.883067      3.394762
  H       1.228014     -5.252831      2.719533
  H       3.231901     -4.619942     -0.387674
  H       2.815221     -5.861289      0.811031
  H       4.780073     -2.745944      0.247816
  H       6.670783     -2.039673      1.690123
  H       7.163925     -3.269925      3.801564
  H       5.747086     -5.217144      4.453753
  H       3.864021     -5.924028      2.999907
  H       2.003869     -2.533396     -0.524946
  H       0.048003     -1.175942      0.145619
  H      -7.146846     -5.363148      6.049221
  H      -8.656268     -4.478464      5.710613
  H      -8.266873     -5.945788      4.788454
  H      -6.711071     -3.294086      4.765913
  H      -7.404199     -3.124400      2.387946
  H      -8.543383     -4.470310      2.613052
  H     -10.702811     -4.072775      3.692127
  H     -12.313866     -2.500230      4.715391
  H     -11.388805      1.048881      5.677540
  H     -12.692974      0.354455      4.715515
  H     -14.577600     -0.229427      5.959316
  H     -15.642552     -1.111047      8.025043
  H     -14.229535     -1.818759      9.953284
  H     -11.747153     -1.638258      9.794575
  H     -10.691126     -0.772274      7.720258
  H      -9.276411      0.545897      4.812875
  H      -7.656153     -1.035695      3.816660
  H      -4.491536     -5.871454      7.133940
  H      -2.932276     -6.684640      7.417570
  H      -3.426827     -5.341519      8.462052
  H      -3.391594     -3.763712      6.573223
  H      -1.099818     -3.373339      6.334582
  H      -1.453174     -3.930670      7.976454
  H      -0.838365     -6.455993      8.525660
  H       0.950840     -8.133602      8.247359
  H       3.333493     -8.151004      5.330966
  H       2.531524     -9.228980      6.485365
  H       3.704878     -9.838135      8.406538
  H       5.510515     -9.456282     10.069535
  H       6.886288     -7.379334      9.964388
  H       6.434582     -5.690886      8.185183
  H       4.619564     -6.070108      6.539718
  H       2.425143     -5.994381      4.818237
  H       0.637229     -4.317275      5.097288
  N      -4.354778     -2.610968      4.543739
  N      -4.597349     -1.593307      5.232756
  H      -4.587487     -0.729546      4.661569
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.219642620223
  N      -3.284955     -3.551880      1.992826
  C      -2.921468     -4.553157      0.990104
  C      -2.704179     -5.905837      1.653599
  N      -3.734132     -6.160254      2.685009
  C      -5.052155     -6.526699      2.117820
  C      -6.161365     -6.167307      3.098556
  N      -5.924631     -4.832417      3.649975
  Mo     -4.059553     -4.173441      3.720876
  N      -2.914254     -5.078865      5.074871
  C      -2.322031     -6.363772      4.682762
  C      -3.264377     -7.096292      3.733318
  H      -2.129949     -7.009133      5.553319
  H      -1.338278     -6.215589      4.201776
  H      -4.146813     -7.429410      4.297246
  H      -2.784000     -7.983167      3.279298
  H      -7.123353     -6.218868      2.557058
  H      -6.221275     -6.927240      3.902874
  H      -5.180055     -5.940523      1.197020
  H      -5.082706     -7.599930      1.853082
  H      -1.980966     -4.290028      0.476973
  H      -3.695973     -4.628368      0.200329
  H      -1.735533     -5.886898      2.169421
  H      -2.683986     -6.722766      0.908705
  C      -3.167663     -1.845109      0.142436
  C      -3.042810     -2.144197      1.638205
  C      -1.693474     -1.638675      2.230336
  C      -0.485938     -2.434264      1.820792
  C      -0.124025     -3.589384      2.531538
  C       0.968490     -4.363851      2.144380
  C       1.754531     -4.002515      1.041870
  C       2.998391     -4.789090      0.676180
  C       4.187458     -4.388184      1.526405
  C       4.992329     -3.297718      1.171160
  C       6.053479     -2.897285      1.985439
  C       6.331367     -3.587302      3.168269
  C       5.539162     -4.679065      3.530845
  C       4.474639     -5.070237      2.716572
  C       1.401767     -2.845729      0.335081
  C       0.299558     -2.077325      0.715757
  C      -7.833924     -5.044764      5.253422
  C      -7.096877     -4.173310      4.234003
  C      -8.043652     -3.632630      3.127517
  C      -9.061779     -2.668424      3.669612
  C     -10.384306     -3.053673      3.934167
  C     -11.293991     -2.165989      4.506680
  C     -10.915768     -0.854670      4.827586
  C     -11.906933      0.106591      5.448079
  C     -12.567778     -0.429565      6.699642
  C     -13.960267     -0.534231      6.796614
  C     -14.563862     -1.030527      7.956116
  C     -13.777592     -1.430337      9.037505
  C     -12.384879     -1.332281      8.951094
  C     -11.787503     -0.839210      7.791789
  C      -9.597728     -0.466116      4.560581
  C      -8.685524     -1.357219      3.993028
  C      -3.444437     -5.715807      7.427133
  C      -2.800498     -4.688255      6.487453
  C      -1.370039     -4.263508      6.930477
  C      -0.262738     -5.277111      6.810647
  C      -0.137743     -6.359577      7.697571
  C       0.873470     -7.307165      7.541299
  C       1.804029     -7.206273      6.497312
  C       2.925997     -8.211661      6.355291
  C       4.044878     -7.982925      7.352313
  C       4.319643     -8.924335      8.351277
  C       5.340107     -8.706799      9.281562
  C       6.103194     -7.539769      9.222854
  C       5.837813     -6.592352      8.229006
  C       4.816517     -6.812372      7.305054
  C       1.699044     -6.113843      5.629849
  C       0.688895     -5.165143      5.788747
  H      -4.141584     -2.178570     -0.243832
  H      -2.377118     -2.325091     -0.450662
  H      -3.092798     -0.760289     -0.019819
  H      -3.821134     -1.556075      2.148608
  H      -1.565006     -0.582532      1.942725
  H      -1.799654     -1.675739      3.325323
  H      -0.719129     -3.882938      3.398527
  H       1.227745     -5.254571      2.722569
  H       3.229677     -4.623623     -0.386607
  H       2.812635     -5.865295      0.811700
  H       4.779854     -2.751265      0.249024
  H       6.671480     -2.046854      1.691116
  H       7.164201     -3.278126      3.802020
  H       5.746375     -5.224770      4.453772
  H       3.862509     -5.929961      2.999838
  H       2.002874     -2.537605     -0.524169
  H       0.048815     -1.178116      0.147381
  H      -7.145783     -5.360473      6.051275
  H      -8.656345     -4.478148      5.711304
  H      -8.264479     -5.945677      4.790593
  H      -6.710971     -3.292634      4.766675
  H      -7.404620     -3.124388      2.388602
  H      -8.544140     -4.469790      2.615112
  H     -10.702306     -4.072034      3.696021
  H     -12.312966     -2.498783      4.719269
  H     -11.386473      1.049739      5.681432
  H     -12.689425      0.360378      4.714086
  H     -14.578898     -0.222791      5.951165
  H     -15.651557     -1.106041      8.012196
  H     -14.245541     -1.819888      9.943277
  H     -11.762395     -1.643912      9.792127
  H     -10.698643     -0.776180      7.722452
  H      -9.276442      0.548343      4.810507
  H      -7.656481     -1.034055      3.814274
  H      -4.492247     -5.875764      7.134591
  H      -2.932576     -6.688463      7.417293
  H      -3.427832     -5.346757      8.463311
  H      -3.392742     -3.766717      6.576175
  H      -1.100950     -3.375743      6.338391
  H      -1.455102     -3.933968      7.979818
  H      -0.839062     -6.458971      8.528643
  H       0.950605     -8.136186      8.249699
  H       3.329400     -8.156039      5.331598
  H       2.532669     -9.230397      6.492787
  H       3.725730     -9.840390      8.400177
  H       5.538766     -9.452563     10.053691
  H       6.901305     -7.366982      9.946806
  H       6.428760     -5.675918      8.175416
  H       4.606470     -6.061177      6.539672
  H       2.423731     -5.995887      4.820646
  H       0.635504     -4.319219      5.100682
  N      -4.352940     -2.610556      4.546270
  N      -4.592343     -1.591429      5.234180
  H      -4.581922     -0.728638      4.661487
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.219649152959
  N      -3.283098     -3.546648      2.001612
  C      -2.920922     -4.545152      0.995335
  C      -2.704312     -5.900229      1.654023
  N      -3.734642     -6.157333      2.684389
  C      -5.053031     -6.520006      2.115416
  C      -6.162217     -6.162542      3.096764
  N      -5.925045     -4.829098      3.651597
  Mo     -4.059202     -4.173395      3.727050
  N      -2.917059     -5.085144      5.079653
  C      -2.324515     -6.368314      4.682488
  C      -3.266437     -7.097162      3.730059
  H      -2.131750     -7.016949      5.550496
  H      -1.340848     -6.218057      4.201935
  H      -4.149808     -7.431324      4.291915
  H      -2.786410     -7.983024      3.273714
  H      -7.124097     -6.212296      2.554905
  H      -6.222772     -6.924633      3.898999
  H      -5.179382     -5.930403      1.196617
  H      -5.085194     -7.592215      1.846675
  H      -1.980660     -4.280455      0.482634
  H      -3.696099     -4.616899      0.205969
  H      -1.735474     -5.883865      2.169556
  H      -2.684879     -6.714414      0.906090
  C      -3.166188     -1.833996      0.156728
  C      -3.038623     -2.138544      1.651258
  C      -1.687075     -1.637672      2.242660
  C      -0.482508     -2.436582      1.831231
  C      -0.122221     -3.592458      2.541369
  C       0.967661     -4.369742      2.152545
  C       1.752406     -4.010748      1.048484
  C       2.993849     -4.800263      0.680543
  C       4.184548     -4.403318      1.530190
  C       4.991067     -3.313731      1.176260
  C       6.053639     -2.916716      1.990417
  C       6.331128     -3.609351      3.171773
  C       5.537361     -4.700471      3.533028
  C       4.471600     -5.088257      2.718867
  C       1.401127     -2.853387      0.341759
  C       0.301691     -2.081940      0.724374
  C      -7.833403     -5.042323      5.255723
  C      -7.097650     -4.170473      4.235822
  C      -8.045027     -3.630375      3.129508
  C      -9.062083     -2.664776      3.670934
  C     -10.383895     -3.050099      3.939386
  C     -11.292789     -2.161472      4.511562
  C     -10.914520     -0.849037      4.828038
  C     -11.905063      0.114275      5.446776
  C     -12.577254     -0.423729      6.691364
  C     -13.970832     -0.522500      6.778097
  C     -14.584933     -1.020332      7.931418
  C     -13.808213     -1.427712      9.016871
  C     -12.414483     -1.335609      8.940696
  C     -11.806674     -0.840955      7.787533
  C      -9.597386     -0.460366      4.556938
  C      -8.685902     -1.352468      3.989829
  C      -3.447110     -5.731649      7.429316
  C      -2.804505     -4.699815      6.493515
  C      -1.374877     -4.274550      6.939256
  C      -0.267047     -5.287586      6.819106
  C      -0.140585     -6.369741      7.706167
  C       0.871826     -7.316107      7.549713
  C       1.801736     -7.214570      6.505288
  C       2.925638     -8.217563      6.363722
  C       4.055874     -7.973177      7.344492
  C       4.366634     -8.916363      8.331127
  C       5.399658     -8.686221      9.244437
  C       6.139208     -7.504397      9.181063
  C       5.837612     -6.554903      8.199581
  C       4.804068     -6.787629      7.292578
  C       1.694708     -6.122939      5.636988
  C       0.683865     -5.175141      5.796507
  H      -4.141333     -2.165584     -0.228142
  H      -2.377688     -2.312902     -0.439988
  H      -3.090623     -0.748761     -0.002205
  H      -3.814578     -1.550212      2.165047
  H      -1.555748     -0.581588      1.956236
  H      -1.792544     -1.675673      3.337706
  H      -0.716751     -3.884336      3.409307
  H       1.225730     -5.261031      2.730382
  H       3.224018     -4.633489     -0.382293
  H       2.805225     -5.876171      0.814458
  H       4.778722     -2.765104      0.255376
  H       6.673006     -2.066924      1.697127
  H       7.164988     -3.302798      3.805465
  H       5.744552     -5.248280      4.454685
  H       3.858204     -5.947705      3.000323
  H       2.001163     -2.547138     -0.518907
  H       0.052140     -1.182281      0.156208
  H      -7.145275     -5.355177      6.054684
  H      -8.657958     -4.477389      5.711936
  H      -8.261109     -5.945040      4.793758
  H      -6.711818     -3.289510      4.768123
  H      -7.405820     -3.123974      2.389479
  H      -8.546753     -4.467783      2.618732
  H     -10.701670     -4.069265      3.704398
  H     -12.311232     -2.493867      4.727213
  H     -11.381023      1.053379      5.688295
  H     -12.681022      0.375787      4.708536
  H     -14.582065     -0.205174      5.929451
  H     -15.673331     -1.091127      7.979512
  H     -14.284340     -1.818404      9.917877
  H     -11.799463     -1.653184      9.784994
  H     -10.717082     -0.782550      7.726260
  H      -9.276501      0.555110      4.803257
  H      -7.657338     -1.029753      3.807470
  H      -4.494559     -5.892756      7.136141
  H      -2.933296     -6.703277      7.415989
  H      -3.431291     -5.366256      8.466794
  H      -3.397667     -3.779138      6.585404
  H      -1.105675     -3.385910      6.348538
  H      -1.461557     -3.946493      7.988871
  H      -0.841309     -6.469527      8.537725
  H       0.950483     -8.144866      8.258270
  H       3.317502     -8.173455      5.334840
  H       2.538080     -9.236063      6.517925
  H       3.791168     -9.843920      8.383783
  H       5.626218     -9.433631     10.007245
  H       6.946778     -7.321614      9.891962
  H       6.409654     -5.626751      8.142455
  H       4.565582     -6.034688      6.537461
  H       2.418373     -6.004186      4.826982
  H       0.628896     -4.329062      5.108782
  N      -4.348596     -2.611228      4.554979
  N      -4.579220     -1.588620      5.240616
  H      -4.567908     -0.728159      4.664317
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.219649236010
  N      -3.282763     -3.552283      2.002991
  C      -2.921883     -4.547535      0.993746
  C      -2.712233     -5.905666      1.648529
  N      -3.745780     -6.162525      2.675760
  C      -5.063670     -6.520378      2.102825
  C      -6.174360     -6.162417      3.082699
  N      -5.933102     -4.832368      3.643840
  Mo     -4.065263     -4.182064      3.724684
  N      -2.927844     -5.102308      5.075073
  C      -2.338829     -6.386404      4.675699
  C      -3.281671     -7.108205      3.718067
  H      -2.153056     -7.039327      5.542013
  H      -1.352835     -6.238613      4.199308
  H      -4.166170     -7.443045      4.277629
  H      -2.803312     -7.993053      3.257967
  H      -7.134817     -6.205823      2.537834
  H      -6.240291     -6.927376      3.881763
  H      -5.187067     -5.927973      1.185390
  H      -5.097109     -7.591839      1.831482
  H      -1.979437     -4.285485      0.483638
  H      -3.695214     -4.614267      0.201973
  H      -1.745061     -5.894577      2.167357
  H      -2.693487     -6.717663      0.898222
  C      -3.157674     -1.833738      0.163955
  C      -3.036500     -2.142680      1.657955
  C      -1.686997     -1.644309      2.255308
  C      -0.480542     -2.439102      1.840618
  C      -0.124707     -3.602190      2.541608
  C       0.965667     -4.377339      2.149594
  C       1.755811     -4.008604      1.052336
  C       2.996471     -4.797600      0.681961
  C       4.188072     -4.406535      1.533480
  C       4.995075     -3.315557      1.184198
  C       6.059687     -2.924213      1.998224
  C       6.339175     -3.623934      3.174976
  C       5.544871     -4.716073      3.531582
  C       4.476731     -5.098362      2.717525
  C       1.409323     -2.843716      0.356095
  C       0.309125     -2.074774      0.741280
  C      -7.851790     -5.045083      5.236151
  C      -7.104093     -4.170665      4.226863
  C      -8.042507     -3.616466      3.120000
  C      -9.059102     -2.652019      3.665200
  C     -10.385802     -3.031982      3.915568
  C     -11.295021     -2.144713      4.489719
  C     -10.911889     -0.839053      4.827032
  C     -11.901988      0.121483      5.449878
  C     -12.565383     -0.418884      6.698389
  C     -13.958198     -0.520790      6.793384
  C     -14.564060     -1.021371      7.949848
  C     -13.779794     -1.428210      9.030061
  C     -12.386799     -1.332896      8.945612
  C     -11.787090     -0.835516      7.789313
  C      -9.589308     -0.455850      4.574550
  C      -8.677829     -1.346431      4.005133
  C      -3.457775     -5.754742      7.423943
  C      -2.815242     -4.720529      6.490751
  C      -1.385896     -4.295592      6.935453
  C      -0.276302     -5.306436      6.815007
  C      -0.143290     -6.383590      7.707173
  C       0.874432     -7.325116      7.555174
  C       1.801183     -7.225145      6.507604
  C       2.934012     -8.218822      6.371345
  C       4.062153     -7.953289      7.348745
  C       4.373905     -8.875090      8.355194
  C       5.405387     -8.623396      9.264494
  C       6.142120     -7.441256      9.177234
  C       5.838976     -6.512923      8.176258
  C       4.807044     -6.767153      7.273273
  C       1.685153     -6.140021      5.632239
  C       0.671136     -5.195398      5.789350
  H      -4.131575     -2.161514     -0.227055
  H      -2.366845     -2.311619     -0.430446
  H      -3.079650     -0.747973      0.009454
  H      -3.814476     -1.556218      2.170715
  H      -1.556344     -0.586124      1.976195
  H      -1.793839     -1.689791      3.349882
  H      -0.723177     -3.901695      3.404162
  H       1.219844     -5.274665      2.719743
  H       3.229016     -4.627508     -0.379823
  H       2.806876     -5.873855      0.811645
  H       4.781844     -2.761918      0.266545
  H       6.679064     -2.073180      1.708555
  H       7.174823     -3.322090      3.808533
  H       5.753689     -5.269722      4.449312
  H       3.862761     -5.957984      2.997380
  H       2.013988     -2.529816     -0.498548
  H       0.063391     -1.169089      0.181038
  H      -7.168550     -5.374271      6.032762
  H      -8.670064     -4.475294      5.697397
  H      -8.289140     -5.937600      4.763538
  H      -6.715732     -3.296354      4.768097
  H      -7.398312     -3.104617      2.388114
  H      -8.544701     -4.446859      2.598372
  H     -10.708018     -4.045959      3.664752
  H     -12.317412     -2.474221      4.690706
  H     -11.380438      1.062980      5.687473
  H     -12.683272      0.379483      4.716105
  H     -14.575142     -0.203825      5.948779
  H     -15.651972     -1.094702      8.004361
  H     -14.249573     -1.821219      9.933383
  H     -11.765765     -1.649924      9.785684
  H     -10.698048     -0.774796      7.721353
  H      -9.263850      0.554028      4.837336
  H      -7.645838     -1.026470      3.838096
  H      -4.504707     -5.915397      7.128602
  H      -2.943868     -6.726271      7.410459
  H      -3.444002     -5.390917      8.461990
  H      -3.409917     -3.801098      6.584492
  H      -1.118259     -3.405982      6.345461
  H      -1.471751     -3.968317      7.985518
  H      -0.841801     -6.482249      8.540703
  H       0.959058     -8.148305      8.269432
  H       3.324673     -8.176141      5.342053
  H       2.557427     -9.240362      6.532534
  H       3.801320     -9.803256      8.425820
  H       5.633241     -9.354416     10.042620
  H       6.948519     -7.241879      9.884971
  H       6.408763     -5.584703      8.100808
  H       4.566639     -6.030656      6.502620
  H       2.406753     -6.023524      4.819936
  H       0.612580     -4.353351      5.097159
  N      -4.355539     -2.624022      4.560599
  N      -4.595322     -1.610206      5.256355
  H      -4.577504     -0.742237      4.691726
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.219654481180
  N      -3.280712     -3.546578      2.006595
  C      -2.920430     -4.541464      0.996463
  C      -2.710037     -5.900239      1.649693
  N      -3.743582     -6.158520      2.676662
  C      -5.061214     -6.516300      2.102879
  C      -6.172330     -6.158874      3.082376
  N      -5.932013     -4.828679      3.643674
  Mo     -4.064454     -4.177966      3.727054
  N      -2.929107     -5.100120      5.078053
  C      -2.338476     -6.383202      4.677530
  C      -3.279620     -7.104903      3.718408
  H      -2.151967     -7.036499      5.543371
  H      -1.352464     -6.233791      4.201621
  H      -4.164512     -7.441016      4.276620
  H      -2.799995     -7.988824      3.257900
  H      -7.132643     -6.202822      2.537314
  H      -6.238018     -6.923933      3.881375
  H      -5.184048     -5.923488      1.185649
  H      -5.094554     -7.587609      1.830940
  H      -1.978494     -4.278438      0.485988
  H      -3.694563     -4.607428      0.205473
  H      -1.742546     -5.889558      2.168048
  H      -2.691421     -6.711264      0.898347
  C      -3.155225     -1.826850      0.168809
  C      -3.032714     -2.137190      1.662511
  C      -1.681856     -1.640941      2.258695
  C      -0.477120     -2.437531      1.842828
  C      -0.121839     -3.600829      2.543496
  C       0.966864     -4.377560      2.150115
  C       1.755782     -4.010191      1.051641
  C       2.994852     -4.801000      0.679808
  C       4.188980     -4.407257      1.526547
  C       4.998773     -3.321244      1.168658
  C       6.065896     -2.927739      1.978445
  C       6.344971     -3.620428      3.159406
  C       5.547819     -4.707687      3.524614
  C       4.477280     -5.091986      2.714846
  C       1.409895     -2.845011      0.355378
  C       0.311373     -2.074451      0.742058
  C      -7.851863     -5.042175      5.234657
  C      -7.103964     -4.167558      4.225744
  C      -8.041640     -3.614641      3.117751
  C      -9.061306     -2.652714      3.661322
  C     -10.387665     -3.035760      3.909030
  C     -11.299810     -2.150579      4.481528
  C     -10.920121     -0.844057      4.819638
  C     -11.913669      0.113501      5.441601
  C     -12.568556     -0.424915      6.695559
  C     -13.960443     -0.533313      6.797186
  C     -14.558763     -1.031692      7.958511
  C     -13.767775     -1.429825      9.037069
  C     -12.375657     -1.328040      8.945979
  C     -11.783478     -0.832891      7.784847
  C      -9.597990     -0.457756      4.569838
  C      -8.683449     -1.346356      4.002122
  C      -3.458124     -5.753916      7.426814
  C      -2.816145     -4.719293      6.493697
  C      -1.386531     -4.295148      6.938573
  C      -0.278412     -5.307795      6.818766
  C      -0.148267     -6.385667      7.710456
  C       0.867921     -7.328958      7.558912
  C       1.796355     -7.229736      6.512911
  C       2.927980     -8.225004      6.377603
  C       4.057478     -7.958825      7.353449
  C       4.367985     -8.878132      8.362542
  C       5.400368     -8.625615      9.270609
  C       6.139286     -7.445120      9.179510
  C       5.837574     -6.519342      8.175727
  C       4.804783     -6.774409      7.273951
  C       1.683253     -6.143989      5.637885
  C       0.670378     -5.197982      5.794056
  H      -4.129522     -2.154683     -0.221192
  H      -2.365135     -2.304281     -0.426928
  H      -3.077471     -0.740977      0.015045
  H      -3.809154     -1.549714      2.176500
  H      -1.549989     -0.582976      1.979449
  H      -1.787836     -1.686215      3.353398
  H      -0.719469     -3.899002      3.407077
  H       1.220588     -5.275413      2.719687
  H       3.224009     -4.634679     -0.383306
  H       2.804791     -5.876632      0.813788
  H       4.785863     -2.773143      0.247618
  H       6.687493     -2.080651      1.682059
  H       7.182578     -3.316981      3.789617
  H       5.756567     -5.255788      4.445686
  H       3.860961     -5.947783      3.000959
  H       2.013447     -2.532266     -0.500465
  H       0.065794     -1.168743      0.181791
  H      -7.168482     -5.373148      6.030461
  H      -8.669222     -4.471959      5.697028
  H      -8.290823     -5.933690      4.761638
  H      -6.716616     -3.292706      4.766869
  H      -7.396868     -3.101311      2.387365
  H      -8.540767     -4.446030      2.594750
  H     -10.706915     -4.050450      3.657319
  H     -12.322025     -2.481850      4.680566
  H     -11.397036      1.059301      5.672631
  H     -12.699665      0.362595      4.709841
  H     -14.582734     -0.223192      5.953957
  H     -15.646054     -1.110148      8.018161
  H     -14.231613     -1.821072      9.944218
  H     -11.749394     -1.638368      9.784677
  H     -10.695027     -0.767187      7.711967
  H      -9.275558      0.552910      4.833245
  H      -7.651718     -1.024725      3.836664
  H      -4.504961     -5.915463      7.131609
  H      -2.943304     -6.724975      7.413357
  H      -3.444518     -5.389984      8.464827
  H      -3.410314     -3.799601      6.588340
  H      -1.117817     -3.406168      6.348117
  H      -1.472387     -3.967269      7.988397
  H      -0.848148     -6.483773      8.542920
  H       0.950205     -8.152961      8.272530
  H       3.317839     -8.184496      5.347893
  H       2.550679     -9.245877      6.540907
  H       3.793602     -9.804930      8.436311
  H       5.627102     -9.354654     10.050925
  H       6.946384     -7.245153      9.886289
  H       6.409168     -5.592497      8.096999
  H       4.565551     -6.039942      6.501126
  H       2.405780     -6.028187      4.826344
  H       0.613646     -4.355344      5.102384
  N      -4.354735     -2.620424      4.563730
  N      -4.594097     -1.606345      5.259175
  H      -4.574396     -0.738424      4.694523
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.219656769180
  N      -3.284045     -3.553184      2.005693
  C      -2.923440     -4.548383      0.996059
  C      -2.713196     -5.906776      1.650137
  N      -3.746652     -6.163997      2.677551
  C      -5.064417     -6.522158      2.104179
  C      -6.175100     -6.164852      3.084146
  N      -5.933952     -4.835056      3.645934
  Mo     -4.066215     -4.184171      3.727096
  N      -2.928648     -5.104761      5.076995
  C      -2.339680     -6.388808      4.676993
  C      -3.282386     -7.110299      3.719368
  H      -2.153800     -7.041721      5.543277
  H      -1.353701     -6.241019      4.200603
  H      -4.167036     -7.445566      4.278473
  H      -2.804035     -7.994816      3.258659
  H      -7.135604     -6.207958      2.539337
  H      -6.241126     -6.930354      3.882708
  H      -5.187592     -5.929385      1.186973
  H      -5.097432     -7.593465      1.832235
  H      -1.981350     -4.285664      0.485664
  H      -3.697221     -4.614964      0.204779
  H      -1.745834     -5.896037      2.168581
  H      -2.694800     -6.718444      0.899480
  C      -3.160307     -1.834813      0.166395
  C      -3.038185     -2.143647      1.660418
  C      -1.688546     -1.644947      2.257098
  C      -0.481966     -2.438937      1.841588
  C      -0.125009     -3.602070      2.541698
  C       0.966182     -4.375816      2.149412
  C       1.755945     -4.005678      1.052417
  C       2.997861     -4.792689      0.681883
  C       4.188987     -4.398705      1.532723
  C       4.992729     -3.305404      1.183358
  C       6.056964     -2.911579      1.996687
  C       6.339142     -3.611095      3.172914
  C       5.548018     -4.705501      3.529654
  C       4.480358     -5.090310      2.716255
  C       1.408108     -2.840893      0.356495
  C       0.307106     -2.073268      0.742112
  C      -7.854117     -5.047611      5.236507
  C      -7.105454     -4.173239      4.227987
  C      -8.042791     -3.619208      3.120322
  C      -9.058974     -2.653689      3.664128
  C     -10.386336     -3.032452      3.913188
  C     -11.295348     -2.143977      4.485558
  C     -10.911288     -0.838397      4.822400
  C     -11.901317      0.123264      5.443741
  C     -12.563173     -0.415036      6.693978
  C     -13.955805     -0.517945      6.790462
  C     -14.560246     -1.016637      7.948484
  C     -13.774697     -1.420579      9.028853
  C     -12.381857     -1.324232      8.942900
  C     -11.783580     -0.828753      7.785054
  C      -9.588121     -0.456492      4.571431
  C      -8.676818     -1.348283      4.003639
  C      -3.455116     -5.757660      7.426552
  C      -2.814409     -4.723222      6.492418
  C      -1.384801     -4.297865      6.936122
  C      -0.276056     -5.309769      6.815537
  C      -0.143621     -6.386286      7.708522
  C       0.873131     -7.328923      7.556844
  C       1.799838     -7.230463      6.509246
  C       2.932035     -8.224994      6.373621
  C       4.061646     -7.958493      7.349313
  C       4.374222     -8.878655      8.356918
  C       5.406929     -8.625785      9.264576
  C       6.144012     -7.444102      9.174523
  C       5.840105     -6.517341      8.172264
  C       4.807039     -6.772743      7.270968
  C       1.684581     -6.145950      5.632944
  C       0.671225     -5.200481      5.789383
  H      -4.134247     -2.163500     -0.223749
  H      -2.369622     -2.312275     -0.428532
  H      -3.083073     -0.749047      0.011578
  H      -3.815887     -1.557067      2.173487
  H      -1.558784     -0.586582      1.978308
  H      -1.794719     -1.690787      3.351752
  H      -0.723190     -3.902477      3.404129
  H       1.221340     -5.273212      2.719036
  H       3.229562     -4.622649     -0.380122
  H       2.810467     -5.869255      0.811974
  H       4.777234     -2.751862      0.266180
  H       6.673847     -2.058788      1.706902
  H       7.174486     -3.307339      3.805969
  H       5.759213     -5.258964      4.446919
  H       3.868854     -5.951735      2.995975
  H       2.012209     -2.526016     -0.498172
  H       0.060305     -1.167578      0.182364
  H      -7.171417     -5.378618      6.032848
  H      -8.671668     -4.477182      5.698339
  H      -8.292986     -5.939058      4.763241
  H      -6.717608     -3.298925      4.769607
  H      -7.397726     -3.108495      2.388375
  H      -8.545286     -4.449713      2.599140
  H     -10.708941     -4.046309      3.662401
  H     -12.318457     -2.471896      4.685548
  H     -11.379747      1.065248      5.679276
  H     -12.683235      0.379315      4.710012
  H     -14.573815     -0.203222      5.945784
  H     -15.648053     -1.090780      8.004106
  H     -14.243310     -1.812074      9.933432
  H     -11.759776     -1.639007      9.783046
  H     -10.694604     -0.767347      7.716254
  H      -9.262587      0.553482      4.833708
  H      -7.644215     -1.030031      3.837027
  H      -4.502167     -5.919796      7.132431
  H      -2.940067     -6.728586      7.412885
  H      -3.440698     -5.393356      8.464409
  H      -3.409186     -3.803895      6.587049
  H      -1.117129     -3.408564      6.345667
  H      -1.470153     -3.970128      7.986022
  H      -0.842073     -6.483738      8.542267
  H       0.957203     -8.151679      8.271693
  H       3.321769     -8.183972      5.343865
  H       2.555492     -9.246192      6.536623
  H       3.801240     -9.806381      8.429822
  H       5.635309     -9.355550     10.043733
  H       6.951310     -7.243924      9.881010
  H       6.410192     -5.589497      8.094443
  H       4.565925     -6.037627      6.499405
  H       2.405958     -6.030779      4.820261
  H       0.613201     -4.358728      5.096767
  N      -4.357030     -2.626674      4.563701
  N      -4.597256     -1.613054      5.259633
  H      -4.582829     -0.745480      4.694331
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.219659350772
  N      -3.287343     -3.559734      2.005289
  C      -2.925830     -4.555293      0.996384
  C      -2.715928     -5.913331      1.651322
  N      -3.749522     -6.169527      2.678919
  C      -5.067186     -6.528284      2.105576
  C      -6.177665     -6.171291      3.085830
  N      -5.935772     -4.842012      3.648473
  Mo     -4.068024     -4.190485      3.727507
  N      -2.928223     -5.109450      5.076452
  C      -2.341004     -6.394610      4.677190
  C      -3.285129     -7.115792      3.720847
  H      -2.156142     -7.047028      5.544067
  H      -1.354873     -6.248641      4.200584
  H      -4.169632     -7.450224      4.280685
  H      -2.808014     -8.000872      3.259924
  H      -7.138206     -6.213344      2.540986
  H      -6.244296     -6.937429      3.883739
  H      -5.190592     -5.935449      1.188438
  H      -5.099572     -7.599566      1.833507
  H      -1.983292     -4.292790      0.486658
  H      -3.698823     -4.622494      0.204384
  H      -1.748836     -5.902540      2.170160
  H      -2.697549     -6.725639      0.901376
  C      -3.165659     -1.843153      0.164079
  C      -3.044063     -2.150029      1.658527
  C      -1.695899     -1.648132      2.255639
  C      -0.487084     -2.438905      1.840408
  C      -0.128087     -3.601933      2.539648
  C       0.965720     -4.372337      2.148140
  C       1.756140     -3.998947      1.052659
  C       3.000832     -4.781996      0.682886
  C       4.188728     -4.389149      1.538779
  C       4.985915     -3.287617      1.200237
  C       6.047162     -2.894777      2.017846
  C       6.332861     -3.603427      3.187797
  C       5.548329     -4.705976      3.533713
  C       4.483626     -5.089977      2.715956
  C       1.406102     -2.834359      0.357499
  C       0.302474     -2.070052      0.742358
  C      -7.856891     -5.053673      5.237834
  C      -7.107086     -4.179519      4.229994
  C      -8.043908     -3.624614      3.122395
  C      -9.056567     -2.655350      3.666179
  C     -10.384991     -3.029638      3.916390
  C     -11.290809     -2.137756      4.488497
  C     -10.902319     -0.833138      4.823998
  C     -11.888867      0.132614      5.444671
  C     -12.556815     -0.405039      6.691877
  C     -13.950069     -0.503103      6.783964
  C     -14.559805     -1.001680      7.939276
  C     -13.778989     -1.410320      9.021308
  C     -12.385551     -1.318731      8.939762
  C     -11.781998     -0.823370      7.784610
  C      -9.578057     -0.455734      4.571957
  C      -8.669980     -1.350915      4.004376
  C      -3.451727     -5.761168      7.427276
  C      -2.812666     -4.727125      6.491585
  C      -1.382983     -4.300587      6.933724
  C      -0.274108     -5.312278      6.812225
  C      -0.139406     -6.386821      7.707247
  C       0.877550     -7.329279      7.555760
  C       1.802174     -7.232645      6.506178
  C       2.934808     -8.226635      6.370660
  C       4.065071     -7.958836      7.345304
  C       4.379704     -8.878398      8.352760
  C       5.413277     -8.624237      9.259137
  C       6.149056     -7.441860      9.167935
  C       5.842922     -6.515538      8.165890
  C       4.809060     -6.772210      7.265934
  C       1.684688     -6.150063      5.627736
  C       0.671190     -5.204716      5.784038
  H      -4.139288     -2.172654     -0.226141
  H      -2.374429     -2.320966     -0.429838
  H      -3.088738     -0.757550      0.007898
  H      -3.823346     -1.564492      2.170395
  H      -1.568873     -0.589326      1.977202
  H      -1.802146     -1.694487      3.350265
  H      -0.726728     -3.904936      3.400867
  H       1.222556     -5.269439      2.717476
  H       3.235538     -4.606776     -0.377651
  H       2.815914     -5.859644      0.807327
  H       4.767564     -2.726884      0.288106
  H       6.658912     -2.035493      1.736475
  H       7.165845     -3.300396      3.824309
  H       5.762405     -5.266732      4.445847
  H       3.877462     -5.957865      2.987404
  H       2.010564     -2.516978     -0.495986
  H       0.054147     -1.164307      0.183372
  H      -7.175179     -5.384782      6.034981
  H      -8.674799     -4.483018      5.698822
  H      -8.295537     -5.945035      4.764170
  H      -6.719007     -3.305700      4.772235
  H      -7.398540     -3.116813      2.388693
  H      -8.549799     -4.454411      2.603372
  H     -10.711000     -4.042652      3.666584
  H     -12.314853     -2.462195      4.689386
  H     -11.362609      1.071054      5.683923
  H     -12.667185      0.394839      4.709298
  H     -14.564355     -0.184638      5.937967
  H     -15.648037     -1.072045      7.991451
  H     -14.251734     -1.801738      9.923771
  H     -11.767111     -1.637073      9.781255
  H     -10.692583     -0.765721      7.719307
  H      -9.249330      0.553512      4.833091
  H      -7.636423     -1.036236      3.836800
  H      -4.499052     -5.924177      7.134560
  H      -2.936282     -6.731888      7.413772
  H      -3.436309     -5.396014      8.464807
  H      -3.408170     -3.808249      6.586181
  H      -1.116260     -3.411048      6.343182
  H      -1.467519     -3.972939      7.983697
  H      -0.836173     -6.482736      8.542597
  H       0.963469     -8.150241      8.272459
  H       3.323940     -8.185985      5.340643
  H       2.559200     -9.248046      6.534503
  H       3.807726     -9.806684      8.426506
  H       5.643303     -9.353623     10.038173
  H       6.956973     -7.240758      9.873454
  H       6.411902     -5.587079      8.087257
  H       4.566005     -6.037548      6.494567
  H       2.404695     -6.036337      4.813591
  H       0.611926     -4.364320      5.089892
  N      -4.359915     -2.633123      4.564076
  N      -4.601658     -1.620244      5.260579
  H      -4.594087     -0.752964      4.694696
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.219981730422
  N      -3.290667     -3.505024      2.041690
  C      -2.932708     -4.488667      1.018341
  C      -2.712081     -5.853896      1.654435
  N      -3.739916     -6.126097      2.684562
  C      -5.055260     -6.489862      2.107522
  C      -6.166366     -6.152242      3.092264
  N      -5.932390     -4.827764      3.669456
  Mo     -4.069025     -4.162745      3.754544
  N      -2.922356     -5.087642      5.092922
  C      -2.324757     -6.362637      4.674991
  C      -3.265219     -7.081008      3.715093
  H      -2.130632     -7.021495      5.534919
  H      -1.341334     -6.203453      4.197158
  H      -4.147169     -7.429276      4.270729
  H      -2.782792     -7.956813      3.242271
  H      -7.127434     -6.193381      2.548216
  H      -6.228875     -6.929037      3.880285
  H      -5.181830     -5.886364      1.197906
  H      -5.079093     -7.557450      1.820567
  H      -1.994081     -4.214289      0.507769
  H      -3.710383     -4.547978      0.230772
  H      -1.741452     -5.847530      2.166613
  H      -2.696476     -6.656352      0.893940
  C      -3.155555     -1.760793      0.227929
  C      -3.029541     -2.094111      1.716767
  C      -1.670268     -1.625580      2.315445
  C      -0.481084     -2.439670      1.891616
  C      -0.154878     -3.622568      2.571859
  C       0.914852     -4.418644      2.167653
  C       1.714505     -4.052089      1.077188
  C       2.929415     -4.870944      0.685345
  C       4.120827     -4.571149      1.573040
  C       4.943040     -3.464704      1.323167
  C       6.011168     -3.161706      2.169602
  C       6.275022     -3.964389      3.282581
  C       5.466402     -5.074071      3.538793
  C       4.399762     -5.372143      2.688915
  C       1.399386     -2.866056      0.400571
  C       0.317765     -2.076235      0.797486
  C      -7.858934     -5.059322      5.248027
  C      -7.112222     -4.175532      4.247129
  C      -8.048383     -3.627077      3.136471
  C      -9.067094     -2.661611      3.674275
  C     -10.397657     -3.040606      3.908238
  C     -11.312815     -2.151112      4.467672
  C     -10.930682     -0.845935      4.809727
  C     -11.928631      0.117938      5.416750
  C     -12.613467     -0.424038      6.652810
  C     -14.007351     -0.530155      6.723000
  C     -14.632865     -1.032257      7.868325
  C     -13.867299     -1.436594      8.962795
  C     -12.473243     -1.336744      8.903184
  C     -11.854101     -0.837803      7.757969
  C      -9.604380     -0.464839      4.576600
  C      -8.687412     -1.356873      4.018349
  C      -3.396440     -5.773735      7.444727
  C      -2.795863     -4.717363      6.508716
  C      -1.371513     -4.260306      6.940961
  C      -0.243480     -5.247778      6.792229
  C      -0.088255     -6.341674      7.659923
  C       0.944895     -7.261906      7.483521
  C       1.872076     -7.117531      6.442515
  C       3.020545     -8.089269      6.280944
  C       4.148286     -7.835171      7.263439
  C       4.490920     -8.789756      8.227713
  C       5.521964     -8.549369      9.141148
  C       6.226522     -7.345589      9.100851
  C       5.892493     -6.383763      8.141682
  C       4.861933     -6.627058      7.234559
  C       1.738325     -6.012612      5.594410
  C       0.702534     -5.094911      5.769476
  H      -4.135484     -2.074864     -0.159431
  H      -2.374594     -2.238987     -0.379198
  H      -3.066700     -0.674127      0.086924
  H      -3.795584     -1.503384      2.242664
  H      -1.522596     -0.566473      2.048865
  H      -1.775942     -1.681871      3.409827
  H      -0.764240     -3.922406      3.426726
  H       1.143947     -5.333109      2.721059
  H       3.184453     -4.653656     -0.362840
  H       2.697821     -5.944700      0.751367
  H       4.740248     -2.829679      0.457290
  H       6.642632     -2.296855      1.957529
  H       7.111620     -3.730115      3.943013
  H       5.669735     -5.712743      4.400667
  H       3.777758     -6.249292      2.884831
  H       2.008915     -2.555491     -0.451760
  H       0.093656     -1.156366      0.251596
  H      -7.177525     -5.396754      6.042805
  H      -8.678672     -4.494355      5.713499
  H      -8.297818     -5.947281      4.767902
  H      -6.734978     -3.299811      4.794084
  H      -7.402379     -3.120661      2.402217
  H      -8.550501     -4.460919      2.620139
  H     -10.717061     -4.053481      3.649502
  H     -12.340533     -2.473798      4.652141
  H     -11.405223      1.054529      5.668928
  H     -12.694952      0.381142      4.669446
  H     -14.610173     -0.215307      5.867356
  H     -15.721401     -1.109118      7.902970
  H     -14.352033     -1.829993      9.857993
  H     -11.866471     -1.651791      9.754375
  H     -10.764037     -0.774192      7.711670
  H      -9.285577      0.547300      4.838747
  H      -7.652301     -1.043221      3.857859
  H      -4.441902     -5.966603      7.163659
  H      -2.853255     -6.728999      7.418707
  H      -3.379254     -5.414037      8.484066
  H      -3.409762     -3.812442      6.621914
  H      -1.131144     -3.356591      6.360657
  H      -1.452801     -3.949350      7.995868
  H      -0.784742     -6.472986      8.490796
  H       1.044033     -8.101511      8.176717
  H       3.409838     -8.013361      5.252693
  H       2.662205     -9.121079      6.413720
  H       3.942390     -9.734260      8.262373
  H       5.773407     -9.306324      9.886606
  H       7.031878     -7.155489      9.812349
  H       6.436926     -5.438224      8.102047
  H       4.596004     -5.865678      6.498246
  H       2.458636     -5.861333      4.786668
  H       0.628596     -4.235702      5.100025
  N      -4.371643     -2.615955      4.605845
  N      -4.615384     -1.607179      5.307502
  H      -4.620420     -0.739398      4.742288
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.220383169863
  N      -3.281634     -3.464842      2.060498
  C      -2.934168     -4.432629      1.019084
  C      -2.715354     -5.807865      1.634334
  N      -3.739798     -6.090532      2.665399
  C      -5.053866     -6.450657      2.083837
  C      -6.164803     -6.128908      3.073434
  N      -5.928850     -4.814059      3.671368
  Mo     -4.065496     -4.146814      3.761487
  N      -2.916669     -5.086433      5.086389
  C      -2.317189     -6.354340      4.649993
  C      -3.259938     -7.059580      3.681666
  H      -2.126062     -7.025827      5.500901
  H      -1.332756     -6.188853      4.176675
  H      -4.139467     -7.419526      4.233408
  H      -2.777450     -7.926908      3.193338
  H      -7.125786     -6.159674      2.528638
  H      -6.229592     -6.918568      3.848419
  H      -5.182510     -5.832860      1.184046
  H      -5.072942     -7.513404      1.779293
  H      -1.997198     -4.155184      0.507117
  H      -3.715967     -4.477934      0.234562
  H      -1.743019     -5.814515      2.142746
  H      -2.706880     -6.599308      0.862201
  C      -3.159834     -1.691457      0.275234
  C      -3.018343     -2.048811      1.756786
  C      -1.651514     -1.591090      2.346742
  C      -0.469686     -2.402228      1.897607
  C      -0.141495     -3.594487      2.560699
  C       0.910149     -4.398652      2.126649
  C       1.688389     -4.032356      1.020078
  C       2.865257     -4.877170      0.571902
  C       4.080022     -4.682909      1.457288
  C       4.906282     -3.561768      1.302108
  C       6.004284     -3.360559      2.140048
  C       6.292241     -4.278887      3.153398
  C       5.482490     -5.405723      3.311415
  C       4.390649     -5.606899      2.464127
  C       1.377135     -2.832400      0.367367
  C       0.314054     -2.033589      0.795222
  C      -7.864017     -5.063148      5.234809
  C      -7.110254     -4.166804      4.250468
  C      -8.041769     -3.603475      3.143126
  C      -9.063521     -2.645823      3.691017
  C     -10.400115     -3.022972      3.890186
  C     -11.323033     -2.140972      4.449362
  C     -10.940908     -0.847466      4.832244
  C     -11.945805      0.108306      5.440731
  C     -12.647977     -0.453318      6.658200
  C     -14.042541     -0.561291      6.707047
  C     -14.683675     -1.082346      7.835121
  C     -13.933305     -1.503905      8.933590
  C     -12.538686     -1.401949      8.895476
  C     -11.903871     -0.883812      7.767448
  C      -9.607280     -0.469403      4.637139
  C      -8.684096     -1.351992      4.074443
  C      -3.369007     -5.792557      7.438637
  C      -2.782314     -4.726376      6.504867
  C      -1.361053     -4.255582      6.932015
  C      -0.221777     -5.231153      6.790226
  C      -0.065764     -6.325258      7.657697
  C       0.984793     -7.228818      7.499529
  C       1.933110     -7.063017      6.480715
  C       3.102272     -8.012686      6.340601
  C       4.193468     -7.753110      7.361578
  C       4.533407     -8.720107      8.314375
  C       5.532961     -8.474615      9.260864
  C       6.207107     -7.252973      9.266318
  C       5.873593     -6.277859      8.320466
  C       4.874991     -6.526612      7.379926
  C       1.798597     -5.956903      5.634099
  C       0.741170     -5.060263      5.786682
  H      -4.143664     -1.998341     -0.107774
  H      -2.385083     -2.160317     -0.347018
  H      -3.071456     -0.602676      0.150771
  H      -3.777513     -1.465222      2.300076
  H      -1.505843     -0.528131      2.094127
  H      -1.743002     -1.663045      3.441384
  H      -0.739191     -3.898188      3.422283
  H       1.138499     -5.320668      2.667423
  H       3.120381     -4.609097     -0.464546
  H       2.591852     -5.943250      0.573620
  H       4.684920     -2.836813      0.514996
  H       6.637208     -2.481686      2.003246
  H       7.150385     -4.122769      3.809221
  H       5.712845     -6.141877      4.083857
  H       3.772826     -6.501658      2.579329
  H       1.969282     -2.522826     -0.497515
  H       0.089608     -1.105349      0.263808
  H      -7.185375     -5.423903      6.021434
  H      -8.676845     -4.498980      5.713285
  H      -8.313905     -5.935754      4.736786
  H      -6.736236     -3.299178      4.812129
  H      -7.395505     -3.088258      2.415376
  H      -8.545286     -4.430122      2.616742
  H     -10.720273     -4.026391      3.597758
  H     -12.356990     -2.461130      4.600223
  H     -11.423392      1.038898      5.716546
  H     -12.700696      0.385998      4.687189
  H     -14.633290     -0.233451      5.847885
  H     -15.772474     -1.160967      7.852696
  H     -14.430330     -1.911537      9.815576
  H     -11.943430     -1.730259      9.749762
  H     -10.813549     -0.819094      7.737947
  H      -9.289975      0.535954      4.926152
  H      -7.645523     -1.038010      3.939026
  H      -4.412484     -5.996538      7.157868
  H      -2.816303     -6.742074      7.409675
  H      -3.354981     -5.435576      8.478895
  H      -3.405517     -3.829150      6.628450
  H      -1.129939     -3.350257      6.350454
  H      -1.444653     -3.942849      7.986443
  H      -0.775004     -6.469272      8.475372
  H       1.082836     -8.068420      8.192767
  H       3.522099     -7.912828      5.326590
  H       2.759269     -9.053151      6.445264
  H       4.009417     -9.679142      8.312217
  H       5.783717     -9.241882      9.995920
  H       6.987408     -7.058861     10.004135
  H       6.393357     -5.317759      8.317872
  H       4.606195     -5.754421      6.655652
  H       2.535886     -5.789423      4.844861
  H       0.670204     -4.200557      5.117989
  N      -4.377320     -2.613771      4.634653
  N      -4.634695     -1.621606      5.355240
  H      -4.641319     -0.742436      4.807949
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.221126315728
  N      -3.273999     -3.427140      2.019504
  C      -2.933422     -4.400208      0.980222
  C      -2.702363     -5.770548      1.601735
  N      -3.716633     -6.050301      2.644254
  C      -5.030749     -6.428294      2.073779
  C      -6.138671     -6.108202      3.067198
  N      -5.910907     -4.785687      3.651610
  Mo     -4.052551     -4.101686      3.726064
  N      -2.893741     -5.021044      5.056169
  C      -2.282098     -6.285319      4.626632
  C      -3.221026     -7.006613      3.665949
  H      -2.083324     -6.949726      5.481542
  H      -1.299210     -6.113185      4.151561
  H      -4.094325     -7.372681      4.223297
  H      -2.731540     -7.872064      3.181295
  H      -7.102896     -6.152887      2.529345
  H      -6.191361     -6.891586      3.849467
  H      -5.170721     -5.818554      1.170093
  H      -5.040297     -7.493306      1.776919
  H      -2.003656     -4.121839      0.456154
  H      -3.723674     -4.453793      0.204861
  H      -1.724872     -5.770898      2.099883
  H      -2.699001     -6.566787      0.834451
  C      -3.168341     -1.664911      0.222658
  C      -3.013516     -2.012806      1.705236
  C      -1.643121     -1.547613      2.282793
  C      -0.464899     -2.368148      1.841936
  C      -0.151360     -3.557813      2.516207
  C       0.889457     -4.379251      2.090610
  C       1.677071     -4.029578      0.985812
  C       2.841086     -4.897007      0.550316
  C       4.013471     -4.807210      1.506320
  C       4.851638     -3.683800      1.506842
  C       5.905562     -3.577947      2.415621
  C       6.136580     -4.595551      3.345778
  C       5.314973     -5.724651      3.348460
  C       4.267493     -5.830006      2.430036
  C       1.385732     -2.828610      0.325640
  C       0.328231     -2.015276      0.741295
  C      -7.828611     -5.043081      5.234228
  C      -7.094193     -4.146358      4.235396
  C      -8.044509     -3.602528      3.134472
  C      -9.073230     -2.656116      3.689491
  C     -10.404172     -3.049110      3.895172
  C     -11.333125     -2.180798      4.465862
  C     -10.963025     -0.884947      4.852242
  C     -11.973096      0.054876      5.477076
  C     -12.651508     -0.520752      6.701421
  C     -14.043354     -0.652396      6.766663
  C     -14.662043     -1.187065      7.900900
  C     -13.891585     -1.598784      8.989143
  C     -12.499449     -1.473249      8.934641
  C     -11.887038     -0.941590      7.800517
  C      -9.635625     -0.489877      4.647568
  C      -8.706127     -1.359293      4.075094
  C      -3.335924     -5.705161      7.416028
  C      -2.754619     -4.646792      6.470026
  C      -1.332529     -4.168799      6.886004
  C      -0.191259     -5.143756      6.753747
  C      -0.045082     -6.242822      7.617051
  C       1.006570     -7.146087      7.465074
  C       1.966354     -6.975050      6.457355
  C       3.132111     -7.929224      6.320446
  C       4.208677     -7.696399      7.362892
  C       4.543073     -8.692327      8.287482
  C       5.531921     -8.473641      9.251577
  C       6.201254     -7.250437      9.302724
  C       5.872916     -6.246575      8.385621
  C       4.884404     -6.468300      7.427711
  C       1.843683     -5.862579      5.617414
  C       0.784475     -4.966694      5.764102
  H      -4.152878     -1.981266     -0.150711
  H      -2.395439     -2.132627     -0.402894
  H      -3.088297     -0.576375      0.090565
  H      -3.769289     -1.427097      2.250819
  H      -1.497228     -0.487933      2.017170
  H      -1.730785     -1.605874      3.378657
  H      -0.754733     -3.846524      3.378357
  H       1.106355     -5.298026      2.641569
  H       3.159558     -4.584715     -0.455928
  H       2.525451     -5.949001      0.477686
  H       4.672588     -2.880843      0.787696
  H       6.547948     -2.695407      2.400855
  H       6.958400     -4.512652      4.058975
  H       5.500584     -6.535562      4.055381
  H       3.638003     -6.723973      2.425956
  H       1.987384     -2.531001     -0.536932
  H       0.118573     -1.086882      0.204104
  H      -7.136645     -5.398243      6.011628
  H      -8.636910     -4.481284      5.723160
  H      -8.282415     -5.918985      4.745621
  H      -6.724939     -3.270259      4.786899
  H      -7.414243     -3.084512      2.394741
  H      -8.544800     -4.439087      2.620947
  H     -10.714043     -4.055550      3.602073
  H     -12.361808     -2.514009      4.624114
  H     -11.459317      0.990983      5.750317
  H     -12.741071      0.325074      4.734198
  H     -14.649797     -0.332468      5.915513
  H     -15.749063     -1.284112      7.931200
  H     -14.371075     -2.016800      9.875966
  H     -11.888463     -1.793886      9.780702
  H     -10.798352     -0.858891      7.758153
  H      -9.328116      0.517576      4.939837
  H      -7.671951     -1.033310      3.934747
  H      -4.378614     -5.916919      7.137823
  H      -2.779946     -6.652873      7.397895
  H      -3.323233     -5.336190      8.452049
  H      -3.380340     -3.750531      6.588442
  H      -1.104507     -3.270558      6.292445
  H      -1.413408     -3.842858      7.936825
  H      -0.762666     -6.390917      8.426341
  H       1.095329     -7.990782      8.153347
  H       3.568925     -7.815309      5.314947
  H       2.780565     -8.969178      6.400968
  H       4.023440     -9.653004      8.249018
  H       5.778412     -9.263205      9.964134
  H       6.973370     -7.077180     10.054241
  H       6.388696     -5.284964      8.419251
  H       4.619222     -5.673855      6.726358
  H       2.591065     -5.689074      4.838821
  H       0.722359     -4.102575      5.100767
  N      -4.374127     -2.563590      4.586795
  N      -4.637473     -1.566673      5.298754
  H      -4.650067     -0.692543      4.743525
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.221590843296
  N      -3.247114     -3.427065      1.984321
  C      -2.904916     -4.426072      0.969251
  C      -2.667681     -5.780557      1.622414
  N      -3.680996     -6.038949      2.672081
  C      -4.992910     -6.441909      2.113313
  C      -6.104762     -6.100907      3.096887
  N      -5.891902     -4.757493      3.638797
  Mo     -4.039317     -4.058419      3.701553
  N      -2.891672     -4.939796      5.067656
  C      -2.261682     -6.206692      4.675967
  C      -3.182140     -6.961885      3.721976
  H      -2.062699     -6.849420      5.547606
  H      -1.274861     -6.033000      4.207656
  H      -4.055244     -7.322961      4.282630
  H      -2.677881     -7.833591      3.264814
  H      -7.068894     -6.175208      2.562500
  H      -6.145946     -6.858102      3.905111
  H      -5.138840     -5.860646      1.191746
  H      -4.994485     -7.515416      1.848852
  H      -1.980043     -4.156585      0.432715
  H      -3.699910     -4.501371      0.200642
  H      -1.687261     -5.765527      2.115364
  H      -2.664777     -6.594322      0.873802
  C      -3.155711     -1.712571      0.141541
  C      -2.991653     -2.021233      1.632123
  C      -1.621534     -1.525150      2.189426
  C      -0.437541     -2.352280      1.775132
  C      -0.113650     -3.510750      2.498411
  C       0.932378     -4.341213      2.105127
  C       1.720192     -4.026802      0.991006
  C       2.897965     -4.900834      0.616775
  C       3.998229     -4.846365      1.657158
  C       4.815230     -3.713358      1.777971
  C       5.786645     -3.635895      2.776895
  C       5.959322     -4.693817      3.674811
  C       5.157417     -5.830653      3.560204
  C       4.184894     -5.902871      2.558572
  C       1.420749     -2.856356      0.282208
  C       0.354347     -2.036557      0.662787
  C      -7.794528     -4.997233      5.244156
  C      -7.078344     -4.118093      4.215352
  C      -8.045128     -3.611833      3.111147
  C      -9.088078     -2.676269      3.658419
  C     -10.409988     -3.090644      3.876876
  C     -11.347687     -2.237182      4.456188
  C     -10.997790     -0.932271      4.829988
  C     -12.016005     -0.013375      5.471398
  C     -12.638807     -0.588043      6.725813
  C     -14.023770     -0.759440      6.835269
  C     -14.591875     -1.293267      7.996047
  C     -13.777159     -1.664393      9.066521
  C     -12.391634     -1.499609      8.967723
  C     -11.829568     -0.969148      7.807141
  C      -9.681010     -0.512678      4.604702
  C      -8.740946     -1.369649      4.030592
  C      -3.364240     -5.562602      7.433975
  C      -2.762783     -4.530046      6.471664
  C      -1.334976     -4.062758      6.876535
  C      -0.201891     -5.047362      6.747791
  C      -0.060583     -6.154264      7.602792
  C       0.973854     -7.073025      7.427232
  C       1.912847     -6.918077      6.396140
  C       3.045897     -7.905069      6.220248
  C       4.160471     -7.713853      7.229498
  C       4.500989     -8.733227      8.126588
  C       5.528258     -8.555959      9.057946
  C       6.232875     -7.352056      9.101497
  C       5.900507     -6.326624      8.210613
  C       4.871706     -6.505970      7.286016
  C       1.798072     -5.796813      5.567485
  C       0.763356     -4.878114      5.748173
  H      -4.136329     -2.053520     -0.220477
  H      -2.377976     -2.184004     -0.475450
  H      -3.093334     -0.626476     -0.017292
  H      -3.749276     -1.426624      2.165422
  H      -1.483967     -0.475256      1.884891
  H      -1.707019     -1.543122      3.287116
  H      -0.709394     -3.762875      3.376396
  H       1.161593     -5.233394      2.694006
  H       3.285756     -4.581483     -0.362720
  H       2.567402     -5.945959      0.511426
  H       4.678426     -2.877937      1.087024
  H       6.412834     -2.745135      2.856025
  H       6.715641     -4.632406      4.459184
  H       5.288214     -6.664743      4.252628
  H       3.559157     -6.794367      2.472532
  H       2.029017     -2.583319     -0.583998
  H       0.141110     -1.129578      0.091297
  H      -7.088219     -5.333202      6.017310
  H      -8.597572     -4.429195      5.733952
  H      -8.251557     -5.884813      4.780610
  H      -6.713521     -3.224104      4.740485
  H      -7.429127     -3.095691      2.358028
  H      -8.532287     -4.466682      2.615640
  H     -10.702993     -4.106386      3.598962
  H     -12.366199     -2.591125      4.633814
  H     -11.525079      0.943618      5.711508
  H     -12.816259      0.218132      4.749878
  H     -14.664824     -0.471244      5.998367
  H     -15.674148     -1.421081      8.061227
  H     -14.217270     -2.082141      9.973693
  H     -11.746447     -1.789013      9.799566
  H     -10.745413     -0.855699      7.729163
  H      -9.385780      0.499268      4.893643
  H      -7.713446     -1.026217      3.884101
  H      -4.406987     -5.765820      7.149275
  H      -2.821122     -6.517648      7.441585
  H      -3.356913     -5.172075      8.462215
  H      -3.379545     -3.624949      6.565986
  H      -1.102076     -3.179193      6.263413
  H      -1.405262     -3.716123      7.921990
  H      -0.766463     -6.296505      8.422707
  H       1.058449     -7.925817      8.105991
  H       3.455167     -7.799578      5.202398
  H       2.662961     -8.933780      6.305796
  H       3.954649     -9.679239      8.093432
  H       5.778085     -9.362297      9.750285
  H       7.036092     -7.210678      9.826717
  H       6.444702     -5.380640      8.238393
  H       4.607063     -5.694833      6.603200
  H       2.530751     -5.632393      4.773332
  H       0.700985     -4.008669      5.091922
  N      -4.367123     -2.497398      4.517707
  N      -4.633601     -1.478707      5.196607
  H      -4.640370     -0.620875      4.616340
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.222175949924
  N      -3.235896     -3.405715      2.009522
  C      -2.884740     -4.401524      0.994625
  C      -2.645327     -5.755971      1.647632
  N      -3.663120     -6.018045      2.692874
  C      -4.970199     -6.428546      2.127951
  C      -6.086876     -6.096856      3.108892
  N      -5.881533     -4.754587      3.655994
  Mo     -4.032880     -4.043766      3.722001
  N      -2.882644     -4.917530      5.089283
  C      -2.249722     -6.183797      4.700102
  C      -3.165262     -6.940741      3.743868
  H      -2.054744     -6.825985      5.573092
  H      -1.261586     -6.009606      4.236022
  H      -4.039080     -7.305678      4.301038
  H      -2.656972     -7.810069      3.286722
  H      -7.049094     -6.173074      2.571187
  H      -6.127893     -6.857242      3.914220
  H      -5.116749     -5.845468      1.207572
  H      -4.962856     -7.501154      1.860192
  H      -1.958468     -4.127603      0.462272
  H      -3.675804     -4.479854      0.222237
  H      -1.666767     -5.739454      2.145193
  H      -2.637536     -6.569099      0.898492
  C      -3.159556     -1.683553      0.171974
  C      -2.988757     -1.998269      1.660577
  C      -1.618110     -1.502903      2.213398
  C      -0.436839     -2.323539      1.780392
  C      -0.102787     -3.488706      2.489562
  C       0.945130     -4.309283      2.081118
  C       1.718510     -3.983174      0.959176
  C       2.890357     -4.852996      0.555811
  C       3.972226     -4.888139      1.615913
  C       4.745140     -3.749241      1.884760
  C       5.706927     -3.760073      2.895229
  C       5.915462     -4.914669      3.656375
  C       5.159362     -6.057413      3.392301
  C       4.194242     -6.040898      2.380565
  C       1.405460     -2.809453      0.262813
  C       0.341459     -1.995806      0.662695
  C      -7.791612     -5.009400      5.249932
  C      -7.072936     -4.122424      4.229555
  C      -8.036075     -3.614503      3.123053
  C      -9.082277     -2.681356      3.668955
  C     -10.409318     -3.092107      3.861794
  C     -11.353311     -2.239554      4.432201
  C     -11.003694     -0.940248      4.825243
  C     -12.029195     -0.021218      5.455050
  C     -12.673521     -0.602035      6.695614
  C     -14.059856     -0.775958      6.779843
  C     -14.647533     -1.315817      7.928008
  C     -13.851302     -1.690386      9.011097
  C     -12.464517     -1.522857      8.937575
  C     -11.882876     -0.986397      7.789489
  C      -9.680715     -0.525620      4.628988
  C      -8.735228     -1.380647      4.061137
  C      -3.340335     -5.512171      7.467351
  C      -2.741265     -4.493889      6.488427
  C      -1.308716     -4.026768      6.875953
  C      -0.183634     -5.022326      6.761990
  C      -0.036603     -6.100282      7.652171
  C       0.987420     -7.032947      7.491848
  C       1.907206     -6.924185      6.438179
  C       3.024521     -7.930539      6.274409
  C       4.168739     -7.711270      7.244281
  C       4.533440     -8.702028      8.163512
  C       5.589917     -8.498627      9.056197
  C       6.299905     -7.297267      9.037753
  C       5.943602     -6.300230      8.124106
  C       4.885880     -6.505177      7.238448
  C       1.787545     -5.831572      5.572506
  C       0.765689     -4.896047      5.740901
  H      -4.140357     -2.025614     -0.188526
  H      -2.382363     -2.149718     -0.449742
  H      -3.100999     -0.596616      0.017651
  H      -3.745677     -1.408558      2.200220
  H      -1.487125     -0.449828      1.916723
  H      -1.694049     -1.530640      3.311480
  H      -0.690242     -3.751614      3.370568
  H       1.185138     -5.203970      2.661567
  H       3.304020     -4.476064     -0.392293
  H       2.546813     -5.883240      0.371907
  H       4.580886     -2.840511      1.300467
  H       6.297798     -2.863231      3.090965
  H       6.664436     -4.923672      4.450137
  H       5.320488     -6.965927      3.975702
  H       3.604577     -6.938775      2.178393
  H       2.002723     -2.527819     -0.608272
  H       0.119064     -1.084709      0.101414
  H      -7.086939     -5.353858      6.020737
  H      -8.593810     -4.444022      5.744300
  H      -8.250666     -5.891526      4.777776
  H      -6.714610     -3.229896      4.761595
  H      -7.418916     -3.095873      2.372648
  H      -8.522013     -4.468223      2.624228
  H     -10.702590     -4.102794      3.566285
  H     -12.377090     -2.589392      4.586280
  H     -11.538500      0.932262      5.709376
  H     -12.816565      0.217717      4.721929
  H     -14.686456     -0.484784      5.933046
  H     -15.730601     -1.445533      7.973383
  H     -14.306699     -2.112657      9.908561
  H     -11.833535     -1.814483      9.779452
  H     -10.797782     -0.870628      7.731772
  H      -9.386913      0.482823      4.931418
  H      -7.704287     -1.039940      3.933360
  H      -4.385862     -5.713913      7.192130
  H      -2.802164     -6.469941      7.482396
  H      -3.324335     -5.109334      8.490795
  H      -3.354206     -3.585572      6.576668
  H      -1.074126     -3.158302      6.242151
  H      -1.369405     -3.656389      7.913843
  H      -0.728502     -6.207402      8.489362
  H       1.077178     -7.861541      8.199305
  H       3.407424     -7.870586      5.243062
  H       2.633618     -8.950720      6.410493
  H       3.982708     -9.645905      8.178771
  H       5.858038     -9.282651      9.767060
  H       7.125695     -7.135819      9.732790
  H       6.491852     -5.356350      8.103746
  H       4.603474     -5.716594      6.536874
  H       2.506869     -5.703543      4.759475
  H       0.698473     -4.050493      5.054263
  N      -4.376389     -2.486748      4.539698
  N      -4.658355     -1.474219      5.221712
  H      -4.656428     -0.611871      4.648255
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.222550326436
  N      -3.241100     -3.387340      2.016036
  C      -2.889192     -4.374763      0.992870
  C      -2.648461     -5.734918      1.633386
  N      -3.665995     -6.006063      2.676641
  C      -4.973519     -6.413914      2.109887
  C      -6.087926     -6.093761      3.096543
  N      -5.882349     -4.757374      3.657024
  Mo     -4.034751     -4.042684      3.723332
  N      -2.878259     -4.925332      5.078421
  C      -2.249357     -6.190031      4.676488
  C      -3.167411     -6.938370      3.718340
  H      -2.054387     -6.838360      5.545001
  H      -1.263154     -6.015757      4.210866
  H      -4.040811     -7.307517      4.273810
  H      -2.660391     -7.803693      3.252561
  H      -7.051538     -6.164383      2.560189
  H      -6.127163     -6.862608      3.893983
  H      -5.122918     -5.822577      1.195265
  H      -4.964704     -7.483914      1.832000
  H      -1.963573     -4.094237      0.462405
  H      -3.680906     -4.447397      0.220528
  H      -1.669335     -5.723953      2.130658
  H      -2.642326     -6.541243      0.877191
  C      -3.163709     -1.652200      0.191209
  C      -2.995482     -1.978093      1.677811
  C      -1.624798     -1.492594      2.235796
  C      -0.447396     -2.316033      1.800249
  C      -0.117275     -3.486592      2.503050
  C       0.933492     -4.303266      2.095639
  C       1.707292     -3.973618      0.973724
  C       2.873753     -4.846976      0.557491
  C       3.919752     -4.977807      1.645640
  C       4.641956     -3.854487      2.074708
  C       5.581514     -3.957062      3.100183
  C       5.819131     -5.190222      3.715967
  C       5.114603     -6.316896      3.291247
  C       4.169717     -6.208472      2.266052
  C       1.393693     -2.798616      0.280443
  C       0.331075     -1.984601      0.684061
  C      -7.795539     -5.029152      5.245567
  C      -7.073925     -4.131347      4.237026
  C      -8.033117     -3.610578      3.133526
  C      -9.076353     -2.676697      3.683310
  C     -10.410168     -3.076599      3.852254
  C     -11.353905     -2.220318      4.416829
  C     -10.996357     -0.929408      4.830602
  C     -12.023081     -0.005709      5.452119
  C     -12.685502     -0.589716      6.681620
  C     -14.073235     -0.760504      6.746514
  C     -14.677750     -1.303564      7.884380
  C     -13.897179     -1.684440      8.976623
  C     -12.509105     -1.519818      8.922400
  C     -11.910700     -0.980156      7.784543
  C      -9.665911     -0.527349      4.662424
  C      -8.721108     -1.385189      4.097569
  C      -3.316900     -5.554639      7.450934
  C      -2.734015     -4.517430      6.482345
  C      -1.308322     -4.033467      6.878396
  C      -0.169759     -5.013666      6.760156
  C      -0.010653     -6.092595      7.646499
  C       1.026767     -7.010246      7.485862
  C       1.949206     -6.883832      6.437545
  C       3.081964     -7.872572      6.275231
  C       4.233773     -7.623744      7.229706
  C       4.638075     -8.603866      8.143469
  C       5.702511     -8.372270      9.020025
  C       6.379997     -7.152502      8.991433
  C       5.983839     -6.165517      8.083082
  C       4.919202     -6.398852      7.213171
  C       1.818793     -5.789127      5.575912
  C       0.782898     -4.869103      5.743526
  H      -4.144872     -1.989503     -0.172992
  H      -2.386857     -2.115796     -0.432845
  H      -3.102357     -0.564427      0.044619
  H      -3.750992     -1.390712      2.222111
  H      -1.489947     -0.438444      1.944333
  H      -1.702108     -1.525928      3.333496
  H      -0.710220     -3.755102      3.379473
  H       1.171865     -5.201141      2.671412
  H       3.328519     -4.418405     -0.349265
  H       2.515663     -5.854117      0.290191
  H       4.454469     -2.886182      1.604055
  H       6.132232     -3.071098      3.421870
  H       6.551751     -5.272772      4.520801
  H       5.301234     -7.284662      3.759966
  H       3.620331     -7.094872      1.937706
  H       1.990688     -2.515096     -0.590160
  H       0.109093     -1.071674      0.125734
  H      -7.091786     -5.388857      6.010332
  H      -8.593902     -4.466563      5.749450
  H      -8.260857     -5.901853      4.761879
  H      -6.715934     -3.245146      4.779867
  H      -7.411740     -3.088664      2.388839
  H      -8.521476     -4.458049      2.626145
  H     -10.709354     -4.079541      3.536928
  H     -12.384654     -2.558760      4.548705
  H     -11.528447      0.942483      5.718191
  H     -12.799819      0.242499      4.710829
  H     -14.687831     -0.463924      5.892739
  H     -15.761698     -1.430626      7.914665
  H     -14.365609     -2.109130      9.866189
  H     -11.890235     -1.816001      9.771642
  H     -10.824650     -0.866491      7.742695
  H      -9.367859      0.475237      4.979753
  H      -7.684791     -1.054853      3.986347
  H      -4.360489     -5.766905      7.176702
  H      -2.765559     -6.505368      7.451660
  H      -3.302757     -5.163951      8.479233
  H      -3.357921     -3.617937      6.582916
  H      -1.083756     -3.155435      6.253926
  H      -1.377410     -3.673162      7.918930
  H      -0.704886     -6.213383      8.480615
  H       1.126738     -7.839440      8.191335
  H       3.454029     -7.814980      5.239964
  H       2.710929     -8.898104      6.423541
  H       4.111797     -9.561334      8.167703
  H       6.001302     -9.148437      9.727280
  H       7.211276     -6.969154      9.674408
  H       6.506445     -5.207238      8.054438
  H       4.606459     -5.619578      6.515175
  H       2.540925     -5.647528      4.767604
  H       0.709240     -4.018306      5.063531
  N      -4.380332     -2.494435      4.556598
  N      -4.665890     -1.489627      5.248375
  H      -4.655680     -0.620365      4.685643
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.222807817700
  N      -3.251915     -3.390325      1.966468
  C      -2.904335     -4.383008      0.947118
  C      -2.655487     -5.738675      1.593935
  N      -3.665101     -6.007563      2.644673
  C      -4.977025     -6.419389      2.091767
  C      -6.083624     -6.095836      3.086442
  N      -5.877115     -4.755831      3.637342
  Mo     -4.030980     -4.036476      3.683886
  N      -2.863580     -4.910333      5.035113
  C      -2.236613     -6.177175      4.636949
  C      -3.159024     -6.932549      3.688511
  H      -2.035314     -6.820111      5.508127
  H      -1.254389     -6.004866      4.162847
  H      -4.027934     -7.299684      4.252175
  H      -2.652031     -7.799547      3.225836
  H      -7.051719     -6.172880      2.559023
  H      -6.112692     -6.859115      3.889579
  H      -5.136414     -5.834250      1.174814
  H      -4.970128     -7.491382      1.821293
  H      -1.984865     -4.102620      0.406286
  H      -3.702741     -4.463768      0.182190
  H      -1.673167     -5.722420      2.084355
  H      -2.652512     -6.548801      0.841782
  C      -3.192085     -1.672120      0.125825
  C      -3.021621     -1.981595      1.615516
  C      -1.657661     -1.473249      2.171007
  C      -0.467159     -2.287052      1.753527
  C      -0.120662     -3.439919      2.478107
  C       0.947755     -4.243181      2.090852
  C       1.723512     -3.916675      0.968550
  C       2.906676     -4.777535      0.572823
  C       3.909479     -4.952722      1.694585
  C       4.567206     -3.838118      2.236884
  C       5.478744     -3.984011      3.281882
  C       5.752661     -5.252121      3.804705
  C       5.107978     -6.368318      3.271382
  C       4.189615     -6.216846      2.227520
  C       1.392151     -2.760608      0.253482
  C       0.311581     -1.960364      0.636681
  C      -7.775193     -5.028306      5.245956
  C      -7.063163     -4.131216      4.229997
  C      -8.031320     -3.610697      3.134145
  C      -9.075361     -2.681494      3.690670
  C     -10.409446     -3.081617      3.856128
  C     -11.353547     -2.227425      4.423586
  C     -10.995931     -0.938784      4.844222
  C     -12.022938     -0.019069      5.470148
  C     -12.664268     -0.598651      6.713131
  C     -14.049827     -0.779126      6.797038
  C     -14.635557     -1.317831      7.946684
  C     -13.838157     -1.684505      9.031638
  C     -12.452181     -1.510193      8.958367
  C     -11.872458     -0.974859      7.808824
  C      -9.664925     -0.536880      4.680298
  C      -8.719817     -1.392405      4.112341
  C      -3.310935     -5.529613      7.407488
  C      -2.716770     -4.499013      6.438774
  C      -1.289053     -4.026573      6.841936
  C      -0.161009     -5.021547      6.750641
  C      -0.026204     -6.088008      7.655282
  C       1.000546     -7.021749      7.520336
  C       1.934609     -6.925266      6.479512
  C       3.056521     -7.930140      6.346410
  C       4.221237     -7.652904      7.276627
  C       4.634054     -8.601197      8.219960
  C       5.712045     -8.343578      9.072266
  C       6.394474     -7.128919      8.990054
  C       5.989648     -6.173801      8.052079
  C       4.911939     -6.433236      7.206001
  C       1.827877     -5.843218      5.598534
  C       0.804353     -4.905406      5.742059
  H      -4.168104     -2.024771     -0.237660
  H      -2.408047     -2.131318     -0.492373
  H      -3.144879     -0.584905     -0.029943
  H      -3.784286     -1.398161      2.153931
  H      -1.533568     -0.422035      1.863860
  H      -1.739231     -1.491105      3.268538
  H      -0.715749     -3.705458      3.353938
  H       1.199707     -5.127666      2.681044
  H       3.399025     -4.318772     -0.299211
  H       2.557849     -5.772901      0.252894
  H       4.351010     -2.843902      1.838263
  H       5.979816     -3.104743      3.691228
  H       6.463657     -5.369469      4.624182
  H       5.319568     -7.361415      3.671969
  H       3.684789     -7.094885      1.816314
  H       1.992254     -2.478893     -0.615607
  H       0.077997     -1.059981      0.062989
  H      -7.062739     -5.389766      6.001791
  H      -8.565942     -4.464156      5.759762
  H      -8.247679     -5.899774      4.767076
  H      -6.699916     -3.244564      4.768467
  H      -7.415379     -3.083395      2.388689
  H      -8.517485     -4.458244      2.624776
  H     -10.708949     -4.082784      3.535529
  H     -12.384450     -2.566546      4.552706
  H     -11.535224      0.937011      5.720280
  H     -12.812264      0.214052      4.737336
  H     -14.677571     -0.493317      5.949199
  H     -15.718059     -1.452409      7.992021
  H     -14.291970     -2.106026      9.930238
  H     -11.820360     -1.795213      9.801862
  H     -10.787979     -0.853470      7.751621
  H      -9.365643      0.463324      5.003901
  H      -7.683598     -1.060760      4.004584
  H      -4.356022     -5.730937      7.131056
  H      -2.768204     -6.485439      7.409299
  H      -3.294782     -5.138740      8.435727
  H      -3.333335     -3.594007      6.534131
  H      -1.048584     -3.158728      6.208944
  H      -1.365062     -3.652766      7.877135
  H      -0.731882     -6.187184      8.482892
  H       1.082894     -7.840114      8.240495
  H       3.418189     -7.915556      5.306175
  H       2.677188     -8.945112      6.539172
  H       4.103639     -9.554407      8.286788
  H       6.017386     -9.094977      9.803048
  H       7.236080     -6.924864      9.654260
  H       6.516328     -5.219873      7.981042
  H       4.595476     -5.679873      6.481985
  H       2.559442     -5.727264      4.794357
  H       0.751537     -4.061614      5.051813
  N      -4.370540     -2.484107      4.511971
  N      -4.653502     -1.476306      5.200512
  H      -4.637018     -0.607983      4.636606
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.223067845883
  N      -3.250941     -3.377645      1.979750
  C      -2.896793     -4.370370      0.963482
  C      -2.636691     -5.721201      1.615090
  N      -3.642448     -5.996235      2.666796
  C      -4.953215     -6.416564      2.118791
  C      -6.060825     -6.096475      3.114054
  N      -5.863063     -4.753178      3.660203
  Mo     -4.021928     -4.022286      3.701238
  N      -2.846378     -4.884243      5.052992
  C      -2.208780     -6.146271      4.657643
  C      -3.127432     -6.912926      3.713322
  H      -1.997874     -6.784763      5.529763
  H      -1.229489     -5.965273      4.178834
  H      -3.991890     -7.284109      4.280773
  H      -2.613687     -7.778050      3.254275
  H      -7.028554     -6.182285      2.587413
  H      -6.083663     -6.856631      3.920202
  H      -5.118692     -5.836090      1.199930
  H      -4.942098     -7.489775      1.852819
  H      -1.979947     -4.084909      0.421122
  H      -3.694838     -4.460202      0.199037
  H      -1.655020     -5.693682      2.105562
  H      -2.625895     -6.533595      0.865192
  C      -3.203758     -1.660580      0.137811
  C      -3.026849     -1.967847      1.626942
  C      -1.661007     -1.453901      2.175310
  C      -0.470323     -2.270274      1.761392
  C      -0.105526     -3.404712      2.506638
  C       0.962643     -4.209416      2.120957
  C       1.718890     -3.903495      0.979574
  C       2.894262     -4.772202      0.579230
  C       3.878107     -5.006800      1.706139
  C       4.493181     -3.919228      2.345635
  C       5.404738     -4.120806      3.381202
  C       5.718474     -5.418021      3.799859
  C       5.106361     -6.506885      3.178294
  C       4.191258     -6.300083      2.140918
  C       1.370043     -2.765570      0.244778
  C       0.291036     -1.962833      0.627386
  C      -7.761945     -5.028596      5.268561
  C      -7.052405     -4.132094      4.250689
  C      -8.020045     -3.618126      3.150887
  C      -9.070978     -2.691582      3.699205
  C     -10.405474     -3.094129      3.854257
  C     -11.356472     -2.240715      4.411889
  C     -11.005701     -0.950094      4.831917
  C     -12.039907     -0.030402      5.445419
  C     -12.692085     -0.605251      6.684943
  C     -14.078206     -0.787125      6.756117
  C     -14.674352     -1.321138      7.902568
  C     -13.887022     -1.681573      8.996948
  C     -12.500641     -1.505832      8.936483
  C     -11.910473     -0.975179      7.790078
  C      -9.674266     -0.545535      4.677649
  C      -8.722189     -1.400455      4.120555
  C      -3.300477     -5.502225      7.422634
  C      -2.702530     -4.471668      6.455881
  C      -1.272516     -4.007052      6.856252
  C      -0.147877     -5.003633      6.748025
  C      -0.011893     -6.081746      7.638457
  C       1.012858     -7.015444      7.487477
  C       1.946582     -6.904092      6.447684
  C       3.074229     -7.901501      6.307363
  C       4.236425     -7.625214      7.240711
  C       4.675671     -8.593069      8.152007
  C       5.751648     -8.338186      9.007499
  C       6.404790     -7.105666      8.962137
  C       5.971773     -6.130391      8.058243
  C       4.896342     -6.387748      7.208560
  C       1.835390     -5.812869      5.577989
  C       0.810247     -4.878822      5.733542
  H      -4.179963     -2.015635     -0.222668
  H      -2.420482     -2.118084     -0.482509
  H      -3.160348     -0.573258     -0.018559
  H      -3.789572     -1.386369      2.167397
  H      -1.537187     -0.405798      1.857352
  H      -1.739910     -1.461581      3.273089
  H      -0.684914     -3.654114      3.397520
  H       1.231427     -5.078392      2.726689
  H       3.409555     -4.294740     -0.269616
  H       2.532383     -5.748678      0.217673
  H       4.246032     -2.903541      2.027573
  H       5.875174     -3.262339      3.864483
  H       6.429155     -5.579371      4.611526
  H       5.341762     -7.522187      3.504066
  H       3.713821     -7.156531      1.658442
  H       1.957157     -2.498530     -0.637814
  H       0.044910     -1.075619      0.038559
  H      -7.049425     -5.379851      6.029022
  H      -8.558802     -4.467324      5.775944
  H      -8.225113     -5.906516      4.792638
  H      -6.692993     -3.242315      4.786399
  H      -7.402927     -3.089264      2.407476
  H      -8.498891     -4.468874      2.640157
  H     -10.700268     -4.096908      3.534346
  H     -12.387234     -2.582923      4.533465
  H     -11.557112      0.928390      5.694816
  H     -12.823342      0.197977      4.704792
  H     -14.697995     -0.506080      5.900916
  H     -15.757052     -1.456852      7.938124
  H     -14.349073     -2.099503      9.893027
  H     -11.876876     -1.785997      9.787566
  H     -10.825729     -0.852433      7.742102
  H      -9.378838      0.455664      5.001787
  H      -7.686351     -1.065137      4.021459
  H      -4.347377     -5.695929      7.147481
  H      -2.762864     -6.460687      7.419102
  H      -3.279640     -5.116071      8.452477
  H      -3.315375     -3.564004      6.550502
  H      -1.033088     -3.134347      6.229541
  H      -1.343449     -3.642765      7.895242
  H      -0.713753     -6.189770      8.467772
  H       1.098177     -7.841966      8.197880
  H       3.435869     -7.878444      5.266691
  H       2.699543     -8.919123      6.495446
  H       4.168025     -9.560265      8.190425
  H       6.078376     -9.105532      9.711987
  H       7.244380     -6.902969      9.629303
  H       6.474253     -5.161757      8.017315
  H       4.558425     -5.618521      6.511572
  H       2.562243     -5.690312      4.770349
  H       0.751662     -4.029051      5.050968
  N      -4.365811     -2.468074      4.523890
  N      -4.648808     -1.456421      5.206748
  H      -4.617116     -0.589248      4.641663
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.223390703803
  N      -3.256620     -3.348242      1.975926
  C      -2.893593     -4.335203      0.958491
  C      -2.619742     -5.683542      1.608809
  N      -3.620292     -5.971993      2.660446
  C      -4.930652     -6.396504      2.116722
  C      -6.037360     -6.085660      3.116438
  N      -5.846357     -4.743114      3.666999
  Mo     -4.010563     -4.000593      3.701857
  N      -2.820010     -4.856929      5.044274
  C      -2.175479     -6.113872      4.644273
  C      -3.094591     -6.886262      3.703403
  H      -1.952228     -6.751704      5.513445
  H      -1.200898     -5.923665      4.157673
  H      -3.953480     -7.262863      4.275443
  H      -2.576804     -7.748041      3.242187
  H      -7.005336     -6.175611      2.591024
  H      -6.053673     -6.848467      3.920079
  H      -5.103120     -5.814991      1.199838
  H      -4.917010     -7.469322      1.848722
  H      -1.978797     -4.040726      0.417532
  H      -3.689672     -4.431710      0.192715
  H      -1.639759     -5.643775      2.101011
  H      -2.597749     -6.494685      0.857435
  C      -3.220220     -1.620714      0.142549
  C      -3.037691     -1.935232      1.629230
  C      -1.668558     -1.424599      2.173801
  C      -0.483236     -2.247954      1.756648
  C      -0.114897     -3.377781      2.507017
  C       0.946142     -4.189555      2.115889
  C       1.691613     -3.895732      0.964551
  C       2.851617     -4.778445      0.552940
  C       3.805037     -5.106061      1.681849
  C       4.386958     -4.076215      2.437835
  C       5.289664     -4.363086      3.461105
  C       5.623282     -5.689453      3.753715
  C       5.032896     -6.722850      3.024828
  C       4.131427     -6.430204      1.996413
  C       1.340023     -2.761691      0.224882
  C       0.267929     -1.952035      0.612494
  C      -7.746827     -5.030908      5.272024
  C      -7.037891     -4.127942      4.260116
  C      -8.003503     -3.610521      3.160018
  C      -9.061340     -2.691164      3.706886
  C     -10.395896     -3.097645      3.849516
  C     -11.353288     -2.249928      4.405395
  C     -11.009210     -0.960929      4.835441
  C     -12.049240     -0.047828      5.448162
  C     -12.703246     -0.628145      6.684126
  C     -14.089212     -0.812966      6.751003
  C     -14.687102     -1.352352      7.894007
  C     -13.901701     -1.715297      8.988973
  C     -12.515526     -1.536763      8.932735
  C     -11.923573     -1.000710      7.789758
  C      -9.677750     -0.552086      4.692592
  C      -8.719226     -1.401439      4.138058
  C      -3.279066     -5.484042      7.409203
  C      -2.676491     -4.450426      6.448097
  C      -1.243961     -3.993879      6.847378
  C      -0.118872     -4.988714      6.726776
  C       0.016243     -6.078003      7.603575
  C       1.049537     -7.002111      7.449995
  C       1.998888     -6.863928      6.427664
  C       3.149796     -7.836665      6.302651
  C       4.276615     -7.554554      7.277106
  C       4.735502     -8.546593      8.152370
  C       5.778456     -8.289589      9.046993
  C       6.377786     -7.029662      9.079291
  C       5.923054     -6.029785      8.213863
  C       4.880623     -6.290119      7.324750
  C       1.883647     -5.764844      5.567583
  C       0.843977     -4.846323      5.718641
  H      -4.197966     -1.972364     -0.216895
  H      -2.439429     -2.075452     -0.482787
  H      -3.176695     -0.532488     -0.007848
  H      -3.799228     -1.357380      2.175195
  H      -1.539139     -0.377734      1.854001
  H      -1.744938     -1.431423      3.271768
  H      -0.684317     -3.617775      3.406924
  H       1.220113     -5.054084      2.725886
  H       3.402396     -4.276771     -0.259574
  H       2.469344     -5.721901      0.129480
  H       4.123399     -3.038904      2.218287
  H       5.737416     -3.548488      4.033732
  H       6.326595     -5.917795      4.555010
  H       5.275860     -7.761934      3.258051
  H       3.672751     -7.242569      1.427835
  H       1.920889     -2.502319     -0.664206
  H       0.020458     -1.067452      0.020210
  H      -7.035873     -5.377683      6.035992
  H      -8.550400     -4.475739      5.775501
  H      -8.200021     -5.911719      4.792159
  H      -6.681104     -3.239927      4.800358
  H      -7.384152     -3.073603      2.424173
  H      -8.474284     -4.460013      2.639989
  H     -10.686157     -4.099512      3.522684
  H     -12.383521     -2.596739      4.517895
  H     -11.572167      0.913062      5.700543
  H     -12.831562      0.179019      4.705819
  H     -14.707319     -0.530069      5.895232
  H     -15.769592     -1.490399      7.926445
  H     -14.365206     -2.137603      9.882255
  H     -11.893504     -1.819106      9.784377
  H     -10.838907     -0.875823      7.743897
  H      -9.385957      0.447334      5.025419
  H      -7.683996     -1.061372      4.049689
  H      -4.328502     -5.667040      7.136170
  H      -2.748388     -6.445898      7.395089
  H      -3.251300     -5.107689      8.442424
  H      -3.285139     -3.540197      6.546210
  H      -1.004709     -3.114846      6.229575
  H      -1.313500     -3.640507      7.890295
  H      -0.691206     -6.201277      8.425392
  H       1.135532     -7.836553      8.151023
  H       3.541344     -7.790127      5.272799
  H       2.789949     -8.863709      6.467001
  H       4.269550     -9.535166      8.130760
  H       6.121426     -9.076683      9.721356
  H       7.191056     -6.824640      9.777605
  H       6.381665     -5.039054      8.235214
  H       4.524381     -5.501127      6.660079
  H       2.616663     -5.627794      4.767806
  H       0.780297     -3.992163      5.041657
  N      -4.356797     -2.449610      4.529260
  N      -4.638499     -1.438545      5.213650
  H      -4.602467     -0.570243      4.650482
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.223316197711
  N      -3.250784     -3.312053      1.975357
  C      -2.879842     -4.296920      0.959496
  C      -2.599446     -5.643055      1.611366
  N      -3.599320     -5.937189      2.661891
  C      -4.907131     -6.365595      2.116623
  C      -6.015657     -6.060069      3.115849
  N      -5.828085     -4.718817      3.671126
  Mo     -3.996038     -3.967548      3.703858
  N      -2.795336     -4.816647      5.042035
  C      -2.148649     -6.073189      4.642853
  C      -3.068671     -6.849268      3.704636
  H      -1.920449     -6.708860      5.511751
  H      -1.175347     -5.880680      4.153460
  H      -3.925583     -7.227341      4.278696
  H      -2.550186     -7.710426      3.242824
  H      -6.982309     -6.149922      2.588096
  H      -6.032336     -6.826189      3.916282
  H      -5.080593     -5.783201      1.200536
  H      -4.890274     -7.437929      1.846748
  H      -1.963585     -3.998166      0.423173
  H      -3.671414     -4.397399      0.189721
  H      -1.622096     -5.594940      2.107879
  H      -2.568180     -6.454679      0.860603
  C      -3.213912     -1.580060      0.144305
  C      -3.031474     -1.897917      1.630326
  C      -1.660863     -1.392064      2.175669
  C      -0.482547     -2.224488      1.755989
  C      -0.129057     -3.360909      2.501996
  C       0.919837     -4.186525      2.107306
  C       1.669931     -3.899423      0.958205
  C       2.808154     -4.804031      0.536944
  C       3.709508     -5.247030      1.668818
  C       4.242420     -4.303413      2.561339
  C       5.099628     -4.695729      3.589075
  C       5.436165     -6.043843      3.748745
  C       4.895695     -6.993824      2.880526
  C       4.039727     -6.595131      1.848848
  C       1.336398     -2.755169      0.224157
  C       0.274137     -1.933277      0.613469
  C      -7.738746     -5.017041      5.260220
  C      -7.023507     -4.106693      4.259912
  C      -7.982913     -3.584232      3.157213
  C      -9.050488     -2.676755      3.704262
  C     -10.384263     -3.091802      3.827212
  C     -11.351614     -2.257393      4.385845
  C     -11.018531     -0.973543      4.838884
  C     -12.068079     -0.076742      5.459299
  C     -12.718743     -0.677844      6.687071
  C     -14.103046     -0.875767      6.750179
  C     -14.697042     -1.435719      7.885324
  C     -13.909311     -1.806393      8.976016
  C     -12.524730     -1.614824      8.923470
  C     -11.936621     -1.058308      7.788307
  C      -9.687921     -0.555536      4.714671
  C      -8.719452     -1.391531      4.157078
  C      -3.244788     -5.430119      7.413628
  C      -2.644513     -4.404058      6.442467
  C      -1.207751     -3.946899      6.825976
  C      -0.079183     -4.937489      6.697406
  C       0.064956     -6.028141      7.571452
  C       1.108648     -6.940750      7.418425
  C       2.062806     -6.786435      6.402605
  C       3.231010     -7.739395      6.286005
  C       4.327022     -7.462377      7.297445
  C       4.809064     -8.481766      8.127865
  C       5.825545     -8.234244      9.054870
  C       6.375314     -6.956291      9.165593
  C       5.896709     -5.929082      8.346276
  C       4.880210     -6.180421      7.424947
  C       1.936101     -5.687712      5.543231
  C       0.882901     -4.784208      5.689956
  H      -4.192989     -1.927928     -0.215146
  H      -2.434952     -2.035791     -0.482581
  H      -3.167063     -0.491641     -0.004120
  H      -3.792832     -1.320308      2.176706
  H      -1.524432     -0.345321      1.859097
  H      -1.737237     -1.401672      3.273789
  H      -0.699957     -3.595456      3.402471
  H       1.182831     -5.055602      2.715636
  H       3.409555     -4.278903     -0.223938
  H       2.405575     -5.700661      0.036791
  H       3.972676     -3.250820      2.448464
  H       5.506967     -3.947165      4.271526
  H       6.102787     -6.354620      4.553767
  H       5.141236     -8.050435      3.006186
  H       3.619414     -7.342293      1.171379
  H       1.921805     -2.499406     -0.663025
  H       0.039816     -1.042342      0.025332
  H      -7.034043     -5.367268      6.028489
  H      -8.547594     -4.465994      5.760031
  H      -8.186356     -5.895775      4.771494
  H      -6.671442     -3.222032      4.808723
  H      -7.361172     -3.037620      2.430430
  H      -8.445076     -4.432200      2.627096
  H     -10.665940     -4.090465      3.483514
  H     -12.380968     -2.611404      4.482882
  H     -11.599633      0.884909      5.724535
  H     -12.850635      0.152214      4.717892
  H     -14.722825     -0.587308      5.897479
  H     -15.778256     -1.584137      7.914813
  H     -14.369775     -2.244778      9.863115
  H     -11.900905     -1.903399      9.771706
  H     -10.852919     -0.923734      7.744715
  H      -9.404843      0.440384      5.065001
  H      -7.685153     -1.044868      4.084421
  H      -4.297076     -5.610285      7.149480
  H      -2.718779     -6.394221      7.400549
  H      -3.207639     -5.049233      8.444852
  H      -3.250631     -3.491871      6.539689
  H      -0.974734     -3.068273      6.205479
  H      -1.268977     -3.591754      7.868998
  H      -0.642512     -6.160636      8.391289
  H       1.200233     -7.777501      8.116104
  H       3.648245     -7.666806      5.267286
  H       2.884489     -8.775069      6.423092
  H       4.382123     -9.484599      8.044754
  H       6.186608     -9.043201      9.693009
  H       7.167628     -6.758725      9.889641
  H       6.314711     -4.923990      8.430668
  H       4.500989     -5.369493      6.800563
  H       2.670245     -5.540178      4.746454
  H       0.807418     -3.934102      5.008896
  N      -4.348832     -2.418627      4.532029
  N      -4.635075     -1.409166      5.217138
  H      -4.601042     -0.540547      4.654247
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.223606277809
  N      -3.261727     -3.335396      1.955539
  C      -2.906264     -4.326788      0.939244
  C      -2.637670     -5.676175      1.590497
  N      -3.637163     -5.956943      2.646045
  C      -4.950874     -6.371811      2.103658
  C      -6.052314     -6.053091      3.105752
  N      -5.847814     -4.713454      3.658766
  Mo     -4.007353     -3.982129      3.687285
  N      -2.813180     -4.844269      5.023629
  C      -2.184814     -6.110308      4.623278
  C      -3.115696     -6.874903      3.688021
  H      -1.963327     -6.747636      5.492758
  H      -1.210523     -5.932757      4.132595
  H      -3.977219     -7.241725      4.263039
  H      -2.609842     -7.742711      3.225138
  H      -7.022068     -6.132513      2.581906
  H      -6.074932     -6.818746      3.906656
  H      -5.118930     -5.787650      1.187768
  H      -4.946320     -7.444139      1.833541
  H      -1.989815     -4.037734      0.397819
  H      -3.703421     -4.418933      0.174376
  H      -1.656712     -5.640094      2.081145
  H      -2.620505     -6.488435      0.840234
  C      -3.219185     -1.617193      0.113654
  C      -3.039091     -1.924438      1.602606
  C      -1.672106     -1.409754      2.148815
  C      -0.485698     -2.238218      1.745758
  C      -0.129353     -3.364877      2.503498
  C       0.928585     -4.186735      2.123792
  C       1.684235     -3.905270      0.976874
  C       2.829937     -4.806064      0.564138
  C       3.773311     -5.174072      1.689434
  C       4.370444     -4.176196      2.475324
  C       5.258349     -4.507726      3.498947
  C       5.564323     -5.847356      3.758905
  C       4.971572     -6.849024      2.988353
  C       4.082534     -6.511837      1.963366
  C       1.347488     -2.769022      0.230740
  C       0.277715     -1.951132      0.606035
  C      -7.757185     -4.994644      5.251242
  C      -7.036070     -4.089820      4.249946
  C      -7.993617     -3.559194      3.149938
  C      -9.059218     -2.653608      3.702887
  C     -10.392558     -3.070350      3.827011
  C     -11.358980     -2.238875      4.390604
  C     -11.025159     -0.957206      4.849688
  C     -12.075034     -0.064696      5.476416
  C     -12.715496     -0.669952      6.707753
  C     -14.099143     -0.869030      6.781185
  C     -14.684218     -1.431869      7.919540
  C     -13.888054     -1.804458      9.003412
  C     -12.504037     -1.611760      8.940521
  C     -11.924900     -1.052393      7.802172
  C      -9.694869     -0.538200      4.726450
  C      -8.727379     -1.370782      4.161675
  C      -3.252362     -5.453766      7.399639
  C      -2.654881     -4.430979      6.423866
  C      -1.218469     -3.969215      6.809568
  C      -0.088440     -4.960705      6.698006
  C       0.050352     -6.042917      7.583354
  C       1.093836     -6.957909      7.444601
  C       2.048177     -6.819387      6.426919
  C       3.206822     -7.783901      6.312778
  C       4.311004     -7.509945      7.316818
  C       4.782926     -8.526212      8.156583
  C       5.808224     -8.282280      9.074871
  C       6.378450     -7.011643      9.166052
  C       5.912691     -5.987844      8.335067
  C       4.887192     -6.235184      7.422585
  C       1.929593     -5.727155      5.559121
  C       0.882668     -4.815468      5.698130
  H      -4.196732     -1.971857     -0.243689
  H      -2.438272     -2.075413     -0.509130
  H      -3.175244     -0.529912     -0.043256
  H      -3.802299     -1.343862      2.143175
  H      -1.539689     -0.365215      1.823786
  H      -1.754645     -1.409462      3.246568
  H      -0.706961     -3.596626      3.400522
  H       1.189004     -5.051204      2.739267
  H       3.397214     -4.307129     -0.239096
  H       2.432326     -5.734490      0.121440
  H       4.125156     -3.128816      2.285186
  H       5.711389     -3.717864      4.101263
  H       6.253680     -6.109380      4.563105
  H       5.200332     -7.897837      3.186470
  H       3.620963     -7.299470      1.362280
  H       1.933682     -2.518411     -0.657261
  H       0.039893     -1.068022      0.007742
  H      -7.054129     -5.354757      6.016627
  H      -8.558658     -4.436225      5.754906
  H      -8.216865     -5.867416      4.762775
  H      -6.674918     -3.208558      4.798631
  H      -7.370494     -3.011169      2.425375
  H      -8.458391     -4.403884      2.616531
  H     -10.674067     -4.067018      3.477430
  H     -12.388920     -2.591667      4.486427
  H     -11.608342      0.898005      5.740805
  H     -12.862796      0.161071      4.739648
  H     -14.725771     -0.579216      5.933894
  H     -15.765104     -1.581174      7.956870
  H     -14.341399     -2.244922      9.893142
  H     -11.873497     -1.901871      9.783259
  H     -10.841670     -0.917022      7.751626
  H      -9.413082      0.456914      5.079965
  H      -7.692762     -1.025365      4.086622
  H      -4.304496     -5.637846      7.138073
  H      -2.724316     -6.417323      7.389850
  H      -3.214431     -5.067956      8.429167
  H      -3.260827     -3.518824      6.521523
  H      -0.982747     -3.096102      6.182346
  H      -1.283459     -3.604074      7.848810
  H      -0.663384     -6.168033      8.399629
  H       1.178858     -7.790146      8.148552
  H       3.620638     -7.721464      5.292786
  H       2.852836     -8.816159      6.456075
  H       4.340112     -9.523136      8.088700
  H       6.159849     -9.088343      9.721898
  H       7.177921     -6.817392      9.883093
  H       6.347936     -4.988828      8.402797
  H       4.516928     -5.426286      6.789695
  H       2.668723     -5.585423      4.766285
  H       0.815943     -3.968272      5.012970
  N      -4.341699     -2.428647      4.514057
  N      -4.613769     -1.414443      5.197850
  H      -4.571447     -0.547994      4.632185
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.223570231785
  N      -3.250389     -3.334141      1.972623
  C      -2.879486     -4.334807      0.971049
  C      -2.596615     -5.671585      1.641714
  N      -3.595399     -5.948080      2.699516
  C      -4.905881     -6.382823      2.164173
  C      -6.010731     -6.062574      3.163086
  N      -5.820373     -4.714334      3.699618
  Mo     -3.987434     -3.964177      3.714300
  N      -2.784375     -4.795393      5.061888
  C      -2.146629     -6.061976      4.681363
  C      -3.068640     -6.846650      3.754910
  H      -1.924297     -6.686276      5.560928
  H      -1.172402     -5.884424      4.190992
  H      -3.927601     -7.212182      4.334403
  H      -2.554196     -7.716647      3.305942
  H      -6.980025     -6.159095      2.641174
  H      -6.024259     -6.817388      3.974346
  H      -5.081801     -5.813564      1.240301
  H      -4.890196     -7.458877      1.909654
  H      -1.966229     -4.042543      0.425916
  H      -3.674480     -4.448153      0.206473
  H      -1.614849     -5.618057      2.130627
  H      -2.571269     -6.494235      0.903323
  C      -3.230965     -1.639610      0.109398
  C      -3.044772     -1.926271      1.601493
  C      -1.681057     -1.395362      2.137850
  C      -0.491562     -2.218491      1.734704
  C      -0.127521     -3.341095      2.496617
  C       0.935881     -4.156385      2.118951
  C       1.688128     -3.872588      0.970134
  C       2.843774     -4.763788      0.566425
  C       3.767046     -5.145171      1.703790
  C       4.320638     -4.157768      2.534153
  C       5.202279     -4.498023      3.559826
  C       5.545723     -5.836086      3.778385
  C       4.988174     -6.828218      2.970562
  C       4.103641     -6.482565      1.944068
  C       1.339142     -2.745927      0.216986
  C       0.264588     -1.933682      0.590660
  C      -7.728955     -4.994909      5.296493
  C      -7.013004     -4.095090      4.286131
  C      -7.971702     -3.578029      3.180008
  C      -9.044167     -2.672987      3.722162
  C     -10.378178     -3.091009      3.834096
  C     -11.352220     -2.257931      4.382621
  C     -11.025536     -0.973130      4.838081
  C     -12.084701     -0.075901      5.441770
  C     -12.758863     -0.678559      6.656219
  C     -14.144705     -0.872314      6.693359
  C     -14.761601     -1.431415      7.816603
  C     -13.995657     -1.805357      8.921577
  C     -12.609778     -1.617829      8.895098
  C     -11.998803     -1.062218      7.771666
  C      -9.694258     -0.553487      4.728074
  C      -8.719370     -1.387418      4.178387
  C      -3.240295     -5.375502      7.439115
  C      -2.631191     -4.364898      6.458509
  C      -1.192829     -3.915020      6.846414
  C      -0.078866     -4.924508      6.745897
  C       0.051825     -5.992967      7.648721
  C       1.068015     -6.936996      7.504183
  C       1.993447     -6.850456      6.454382
  C       3.111837     -7.858243      6.321838
  C       4.274917     -7.589559      7.256871
  C       4.764808     -8.594300      8.100415
  C       5.847111     -8.353949      8.951762
  C       6.457215     -7.098732      8.970385
  C       5.974102     -6.086920      8.134781
  C       4.891929     -6.330264      7.289149
  C       1.884391     -5.771549      5.569283
  C       0.873512     -4.822004      5.723950
  H      -4.207037     -2.004231     -0.241878
  H      -2.448291     -2.100526     -0.509205
  H      -3.194535     -0.554123     -0.060805
  H      -3.811792     -1.346898      2.138018
  H      -1.558871     -0.352603      1.802410
  H      -1.758166     -1.386222      3.235681
  H      -0.704582     -3.574934      3.393597
  H       1.202694     -5.018345      2.735013
  H       3.423518     -4.252708     -0.220086
  H       2.453275     -5.687060      0.106171
  H       4.050385     -3.111631      2.372562
  H       5.624644     -3.715925      4.193672
  H       6.229456     -6.105076      4.584688
  H       5.237937     -7.877192      3.143798
  H       3.667682     -7.263484      1.316132
  H       1.925047     -2.493721     -0.670806
  H       0.019654     -1.054973     -0.011207
  H      -7.023908     -5.339277      6.067038
  H      -8.536277     -4.438329      5.792283
  H      -8.178965     -5.877419      4.816689
  H      -6.656730     -3.207008      4.826812
  H      -7.349585     -3.031486      2.453638
  H      -8.430136     -4.428329      2.650043
  H     -10.654884     -4.089580      3.486112
  H     -12.382424     -2.612468      4.468528
  H     -11.620143      0.884811      5.717107
  H     -12.853691      0.155003      4.686947
  H     -14.747735     -0.580525      5.829813
  H     -15.843683     -1.576069      7.825820
  H     -14.473949     -2.243014      9.799527
  H     -12.002834     -1.908276      9.754841
  H     -10.914415     -0.929882      7.749610
  H      -9.416903      0.443327      5.080386
  H      -7.685104     -1.039249      4.113226
  H      -4.293394     -5.549670      7.175140
  H      -2.722041     -6.344744      7.436024
  H      -3.201379     -4.983772      8.466383
  H      -3.230857     -3.447486      6.542523
  H      -0.945273     -3.053311      6.207743
  H      -1.254375     -3.536713      7.881162
  H      -0.646489     -6.084703      8.482969
  H       1.149795     -7.755873      8.223806
  H       3.476470     -7.844944      5.282218
  H       2.728324     -8.871395      6.517151
  H       4.290498     -9.578970      8.089436
  H       6.212069     -9.150143      9.603529
  H       7.301388     -6.906852      9.634946
  H       6.441904     -5.100333      8.145141
  H       4.513870     -5.531894      6.647186
  H       2.603795     -5.669452      4.752287
  H       0.817051     -3.981195      5.030525
  N      -4.334229     -2.402151      4.519757
  N      -4.614042     -1.380319      5.189042
  H      -4.572207     -0.520734      4.613111
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.223739150440
  N      -3.254625     -3.330739      1.967233
  C      -2.893769     -4.331142      0.961496
  C      -2.616353     -5.671771      1.627109
  N      -3.612486     -5.945624      2.687947
  C      -4.926416     -6.371636      2.154225
  C      -6.026861     -6.047209      3.156170
  N      -5.826228     -4.701919      3.696607
  Mo     -3.989009     -3.962232      3.709439
  N      -2.785662     -4.803988      5.050574
  C      -2.155933     -6.073046      4.663681
  C      -3.086195     -6.850102      3.738925
  H      -1.932749     -6.700363      5.540600
  H      -1.182657     -5.899496      4.169916
  H      -3.945355     -7.212600      4.320172
  H      -2.578789     -7.721730      3.285124
  H      -6.997739     -6.135226      2.635779
  H      -6.044492     -6.805068      3.964537
  H      -5.100247     -5.798378      1.232487
  H      -4.917800     -7.446858      1.895905
  H      -1.980229     -4.042729      0.414819
  H      -3.691806     -4.436828      0.199150
  H      -1.633233     -5.625313      2.113289
  H      -2.597871     -6.492300      0.886133
  C      -3.228773     -1.633411      0.106668
  C      -3.043391     -1.922683      1.598489
  C      -1.679271     -1.392681      2.136495
  C      -0.489083     -2.217471      1.738339
  C      -0.124767     -3.335464      2.505757
  C       0.935560     -4.155968      2.129684
  C       1.685696     -3.880878      0.977571
  C       2.830729     -4.782532      0.566363
  C       3.753115     -5.187108      1.696368
  C       4.318531     -4.218057      2.539949
  C       5.197173     -4.582894      3.560112
  C       5.525960     -5.927582      3.759210
  C       4.960233     -6.901416      2.934813
  C       4.079263     -6.531150      1.914173
  C       1.340576     -2.753842      0.222037
  C       0.268421     -1.937665      0.593371
  C      -7.739970     -4.976165      5.287527
  C      -7.015396     -4.076179      4.283758
  C      -7.968182     -3.548059      3.178094
  C      -9.044390     -2.649542      3.723123
  C     -10.378963     -3.069874      3.819445
  C     -11.357768     -2.244381      4.370493
  C     -11.035347     -0.965402      4.845029
  C     -12.099777     -0.077873      5.454080
  C     -12.767821     -0.690935      6.666881
  C     -14.152792     -0.890304      6.707065
  C     -14.764207     -1.458719      7.828640
  C     -13.993550     -1.836558      8.928998
  C     -12.608491     -1.643501      8.899427
  C     -12.003006     -1.078594      7.777651
  C      -9.703610     -0.543351      4.750698
  C      -8.723862     -1.369602      4.197812
  C      -3.221933     -5.385391      7.432628
  C      -2.622246     -4.374876      6.446044
  C      -1.182428     -3.919703      6.823692
  C      -0.063503     -4.923752      6.719184
  C       0.071236     -5.995168      7.618052
  C       1.097924     -6.928356      7.477110
  C       2.034127     -6.824255      6.438581
  C       3.168633     -7.814887      6.314576
  C       4.306460     -7.547217      7.281336
  C       4.804473     -8.567090      8.101625
  C       5.864370     -8.329444      8.981408
  C       6.443526     -7.061528      9.052869
  C       5.951579     -6.034239      8.241648
  C       4.891715     -6.275184      7.367481
  C       1.920286     -5.742930      5.556978
  C       0.894753     -4.808100      5.703766
  H      -4.204986     -1.997597     -0.244700
  H      -2.446501     -2.093943     -0.512690
  H      -3.191677     -0.547745     -0.062311
  H      -3.809828     -1.342155      2.134665
  H      -1.555251     -0.350651      1.799808
  H      -1.758738     -1.381270      3.234260
  H      -0.699926     -3.562504      3.405743
  H       1.200819     -5.015123      2.750269
  H       3.415645     -4.272318     -0.217020
  H       2.429732     -5.696547      0.096722
  H       4.058650     -3.166931      2.394998
  H       5.626701     -3.814968      4.206385
  H       6.206415     -6.215345      4.561881
  H       5.202760     -7.954929      3.088102
  H       3.638002     -7.297517      1.271997
  H       1.924102     -2.507663     -0.668995
  H       0.024278     -1.061299     -0.012226
  H      -7.039142     -5.332912      6.056401
  H      -8.542486     -4.415287      5.786429
  H      -8.198604     -5.850956      4.801770
  H      -6.654337     -3.193322      4.829910
  H      -7.342281     -2.995251      2.459666
  H      -8.423738     -4.393913      2.638547
  H     -10.651868     -4.064114      3.456394
  H     -12.388735     -2.599680      4.443263
  H     -11.640686      0.884058      5.734158
  H     -12.871321      0.151281      4.701412
  H     -14.759573     -0.595729      5.847082
  H     -15.845684     -1.607797      7.840111
  H     -14.467501     -2.281331      9.805733
  H     -11.997796     -1.937200      9.755419
  H     -10.919157     -0.942264      7.753484
  H      -9.430577      0.449597      5.116966
  H      -7.689113     -1.020819      4.143871
  H      -4.276289     -5.563951      7.176509
  H      -2.700622     -6.352919      7.427892
  H      -3.177046     -4.991624      8.458856
  H      -3.222786     -3.458412      6.535047
  H      -0.941620     -3.057104      6.183709
  H      -1.239942     -3.540964      7.858491
  H      -0.632298     -6.097460      8.446601
  H       1.182231     -7.749861      8.193506
  H       3.556750     -7.779283      5.283698
  H       2.796333     -8.836722      6.484542
  H       4.354289     -9.561697      8.049408
  H       6.235808     -9.137900      9.614178
  H       7.269961     -6.871888      9.739983
  H       6.394301     -5.037516      8.293969
  H       4.504127     -5.464483      6.747208
  H       2.647225     -5.626786      4.748681
  H       0.834189     -3.966258      5.011713
  N      -4.324801     -2.400533      4.519796
  N      -4.596448     -1.378414      5.191991
  H      -4.551722     -0.518356      4.616872
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.223746125826
  N      -3.253589     -3.331607      1.973276
  C      -2.892785     -4.335469      0.970959
  C      -2.620041     -5.675381      1.640234
  N      -3.618445     -5.943458      2.700630
  C      -4.933151     -6.365309      2.165229
  C      -6.033637     -6.034278      3.164912
  N      -5.826265     -4.690119      3.705975
  Mo     -3.986165     -3.957652      3.718426
  N      -2.784197     -4.801685      5.060002
  C      -2.161703     -6.075426      4.675778
  C      -3.096382     -6.849055      3.752841
  H      -1.942357     -6.701916      5.553986
  H      -1.187101     -5.908785      4.182378
  H      -3.957673     -7.205983      4.334639
  H      -2.594492     -7.724195      3.299717
  H      -7.003967     -6.116314      2.642598
  H      -6.057774     -6.792511      3.972829
  H      -5.102448     -5.792779      1.242238
  H      -4.928270     -7.440864      1.908467
  H      -1.976483     -4.050890      0.426663
  H      -3.688690     -4.440329      0.206439
  H      -1.637707     -5.629872      2.128326
  H      -2.602182     -6.498072      0.901682
  C      -3.221721     -1.638948      0.107648
  C      -3.038930     -1.924987      1.600587
  C      -1.674533     -1.397763      2.139198
  C      -0.487189     -2.224922      1.737684
  C      -0.138080     -3.355758      2.491966
  C       0.918130     -4.180318      2.112780
  C       1.681381     -3.895083      0.972514
  C       2.825619     -4.797479      0.561607
  C       3.748429     -5.200838      1.692031
  C       4.331876     -4.231991      2.523058
  C       5.197610     -4.600570      3.553275
  C       5.497684     -5.948620      3.773038
  C       4.920639     -6.921678      2.955470
  C       4.050406     -6.547920      1.927112
  C       1.351384     -2.754537      0.229199
  C       0.281267     -1.936285      0.601523
  C      -7.753409     -4.954962      5.281738
  C      -7.014258     -4.056648      4.287177
  C      -7.955096     -3.517741      3.177077
  C      -9.036911     -2.624751      3.719546
  C     -10.372306     -3.046769      3.795624
  C     -11.357340     -2.229143      4.346836
  C     -11.040628     -0.956443      4.841739
  C     -12.111705     -0.079295      5.454143
  C     -12.779027     -0.705893      6.660534
  C     -14.163480     -0.909357      6.697929
  C     -14.774129     -1.490101      7.813607
  C     -14.003191     -1.876434      8.910816
  C     -12.618625     -1.679477      8.883876
  C     -12.013898     -1.102288      7.767938
  C      -9.708337     -0.532296      4.766838
  C      -8.722145     -1.350863      4.213841
  C      -3.214367     -5.375309      7.446474
  C      -2.616628     -4.369326      6.454050
  C      -1.175271     -3.912716      6.825205
  C      -0.055422     -4.916058      6.719199
  C       0.087777     -5.983075      7.622321
  C       1.116367     -6.914044      7.479799
  C       2.045441     -6.812961      6.434402
  C       3.181016     -7.801734      6.305263
  C       4.319903     -7.537392      7.272400
  C       4.828942     -8.564754      8.076357
  C       5.891504     -8.331669      8.954079
  C       6.462892     -7.061019      9.039436
  C       5.960493     -6.026263      8.244297
  C       4.897676     -6.262654      7.372365
  C       1.923920     -5.735488      5.549463
  C       0.897525     -4.802097      5.698769
  H      -4.199037     -2.000855     -0.242997
  H      -2.440739     -2.103892     -0.510026
  H      -3.180420     -0.553926     -0.064527
  H      -3.804983     -1.341361      2.134024
  H      -1.548716     -0.354699      1.806830
  H      -1.753689     -1.390421      3.237164
  H      -0.721568     -3.589480      3.384935
  H       1.170401     -5.049896      2.723940
  H       3.410991     -4.290147     -0.223332
  H       2.423556     -5.712070      0.093933
  H       4.092209     -3.178033      2.364743
  H       5.637421     -3.832813      4.192803
  H       6.167068     -6.238344      4.584581
  H       5.144186     -7.977234      3.120570
  H       3.598200     -7.314051      1.292069
  H       1.944244     -2.500188     -0.653314
  H       0.048216     -1.050287      0.005639
  H      -7.061257     -5.323000      6.053290
  H      -8.553562     -4.388797      5.778524
  H      -8.218073     -5.822569      4.788845
  H      -6.650280     -3.178963      4.839864
  H      -7.322020     -2.959413      2.469197
  H      -8.405732     -4.359174      2.626462
  H     -10.640252     -4.036681      3.417362
  H     -12.388911     -2.585599      4.404185
  H     -11.658452      0.882578      5.743586
  H     -12.882547      0.151190      4.701224
  H     -14.770482     -0.608215      5.840361
  H     -15.855220     -1.642229      7.822877
  H     -14.476484     -2.330859      9.782949
  H     -12.007578     -1.979903      9.737287
  H     -10.930257     -0.963211      7.746090
  H      -9.440467      0.456024      5.149021
  H      -7.686727     -1.001829      4.175534
  H      -4.269311     -5.555511      7.193704
  H      -2.693367     -6.342912      7.445503
  H      -3.167234     -4.976603      8.470696
  H      -3.216554     -3.452345      6.542207
  H      -0.936954     -3.052177      6.181636
  H      -1.228594     -3.530445      7.858945
  H      -0.610904     -6.083720      8.455111
  H       1.206469     -7.732447      8.199103
  H       3.569076     -7.760700      5.274281
  H       2.811732     -8.825530      6.469828
  H       4.384975     -9.561454      8.012995
  H       6.271042     -9.145969      9.574448
  H       7.291509     -6.875232      9.724966
  H       6.396972     -5.027502      8.307715
  H       4.500310     -5.446228      6.765852
  H       2.646729     -5.619141      4.737775
  H       0.831415     -3.963565      5.003259
  N      -4.316605     -2.393735      4.526460
  N      -4.585648     -1.370436      5.198034
  H      -4.545306     -0.511876      4.620302
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.223789972250
  N      -3.256761     -3.336834      1.970487
  C      -2.899671     -4.345199      0.971270
  C      -2.624967     -5.682245      1.645463
  N      -3.619092     -5.944789      2.711115
  C      -4.936375     -6.368497      2.183224
  C      -6.032805     -6.032089      3.185697
  N      -5.821713     -4.686236      3.721005
  Mo     -3.981023     -3.955230      3.721847
  N      -2.773712     -4.793863      5.062072
  C      -2.154144     -6.069773      4.680608
  C      -3.093451     -6.846214      3.765149
  H      -1.932841     -6.692823      5.560926
  H      -1.181199     -5.906689      4.182936
  H      -3.952631     -7.199846      4.352060
  H      -2.594296     -7.723834      3.313775
  H      -7.005186     -6.114737      2.667315
  H      -6.055227     -6.787056      3.996731
  H      -5.109360     -5.800335      1.258187
  H      -4.932777     -7.445250      1.931547
  H      -1.985627     -4.063300      0.421801
  H      -3.698755     -4.453516      0.210476
  H      -1.640285     -5.635759      2.128583
  H      -2.611581     -6.508297      0.910623
  C      -3.234078     -1.655930      0.095159
  C      -3.048193     -1.931618      1.589570
  C      -1.685749     -1.393614      2.122777
  C      -0.494249     -2.218793      1.729874
  C      -0.133729     -3.335310      2.500426
  C       0.927304     -4.157679      2.129765
  C       1.682901     -3.885070      0.981074
  C       2.829059     -4.787566      0.575355
  C       3.744745     -5.197430      1.708981
  C       4.307203     -4.234741      2.561447
  C       5.172363     -4.608105      3.590287
  C       5.492286     -5.954983      3.788150
  C       4.933458     -6.922328      2.951435
  C       4.064664     -6.543811      1.923534
  C       1.341626     -2.758544      0.222082
  C       0.267940     -1.941752      0.586884
  C      -7.751571     -4.941541      5.296298
  C      -7.007012     -4.047428      4.301958
  C      -7.943397     -3.504235      3.190182
  C      -9.029079     -2.613906      3.729828
  C     -10.366030     -3.034175      3.786879
  C     -11.356117     -2.219476      4.333414
  C     -11.042898     -0.951659      4.842938
  C     -12.119453     -0.077779      5.450382
  C     -12.796237     -0.709488      6.648890
  C     -14.181201     -0.911239      6.675031
  C     -14.801005     -1.495761      7.783649
  C     -14.038879     -1.887655      8.885047
  C     -12.653905     -1.692474      8.869322
  C     -12.040042     -1.111452      7.760373
  C      -9.709109     -0.529285      4.786928
  C      -8.717868     -1.344816      4.238487
  C      -3.197404     -5.357081      7.451980
  C      -2.600401     -4.356245      6.454062
  C      -1.157135     -3.902362      6.820542
  C      -0.042187     -4.911223      6.716884
  C       0.098556     -5.973887      7.625416
  C       1.121274     -6.911426      7.484126
  C       2.046883     -6.821397      6.434717
  C       3.175937     -7.817223      6.306365
  C       4.323484     -7.554358      7.263394
  C       4.852275     -8.586841      8.047863
  C       5.925362     -8.355288      8.913070
  C       6.487141     -7.080865      9.005754
  C       5.964334     -6.040914      8.230879
  C       4.891362     -6.275873      7.371112
  C       1.928308     -5.748088      5.544359
  C       0.907502     -4.808232      5.692277
  H      -4.210188     -2.024285     -0.252086
  H      -2.451766     -2.121431     -0.520389
  H      -3.197742     -0.571871     -0.083952
  H      -3.816250     -1.348022      2.120255
  H      -1.565344     -0.353565      1.778852
  H      -1.764409     -1.374475      3.220565
  H      -0.711872     -3.558902      3.399495
  H       1.188624     -5.015590      2.753418
  H       3.420024     -4.277935     -0.203911
  H       2.428588     -5.699530      0.101025
  H       4.053399     -3.181765      2.419343
  H       5.596346     -3.845035      4.245921
  H       6.160553     -6.248358      4.599100
  H       5.171481     -7.977296      3.100125
  H       3.627582     -7.305688      1.273013
  H       1.929212     -2.513524     -0.666590
  H       0.026199     -1.066518     -0.021327
  H      -7.061579     -5.314775      6.067237
  H      -8.547645     -4.370336      5.793744
  H      -8.222497     -5.805584      4.803060
  H      -6.638968     -3.171523      4.854799
  H      -7.307214     -2.943380      2.487111
  H      -8.390904     -4.343874      2.634243
  H     -10.631019     -4.020381      3.397019
  H     -12.388975     -2.574346      4.375423
  H     -11.669220      0.883190      5.747467
  H     -12.884493      0.155167      4.692360
  H     -14.781361     -0.605482      5.814291
  H     -15.882347     -1.646322      7.784171
  H     -14.519333     -2.344969      9.751731
  H     -12.049670     -1.997102      9.726086
  H     -10.956159     -0.973676      7.747479
  H      -9.444222      0.455373      5.180538
  H      -7.681583     -0.997068      4.214474
  H      -4.253434     -5.535827      7.202741
  H      -2.678520     -6.325841      7.452898
  H      -3.146437     -4.954674      8.474544
  H      -3.197747     -3.437413      6.540119
  H      -0.917220     -3.045882      6.172075
  H      -1.206880     -3.515083      7.852517
  H      -0.597453     -6.065920      8.461530
  H       1.210669     -7.725118      8.208798
  H       3.558371     -7.784341      5.272846
  H       2.801736     -8.838098      6.477975
  H       4.415593     -9.586428      7.978943
  H       6.320449     -9.173605      9.518238
  H       7.323715     -6.896116      9.681853
  H       6.393060     -5.039166      8.300398
  H       4.479216     -5.456100      6.779247
  H       2.649071     -5.640122      4.729625
  H       0.844848     -3.971823      4.993915
  N      -4.306050     -2.387009      4.523623
  N      -4.570432     -1.359483      5.190612
  H      -4.530815     -0.504254      4.607881
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.223811325423
  N      -3.255074     -3.337996      1.985115
  C      -2.898089     -4.349914      0.989380
  C      -2.620325     -5.683725      1.668601
  N      -3.612328     -5.944078      2.736512
  C      -4.930394     -6.370650      2.212818
  C      -6.026434     -6.029365      3.214279
  N      -5.816301     -4.680561      3.742298
  Mo     -3.975991     -3.949836      3.740057
  N      -2.768806     -4.783067      5.084218
  C      -2.146958     -6.058838      4.706462
  C      -3.085004     -6.840231      3.793978
  H      -1.923438     -6.678580      5.588744
  H      -1.174903     -5.895336      4.207133
  H      -3.943511     -7.192526      4.382674
  H      -2.584360     -7.719062      3.346574
  H      -6.998995     -6.115771      2.696839
  H      -6.047666     -6.779566      4.029743
  H      -5.104863     -5.808115      1.284625
  H      -4.927126     -7.448923      1.967622
  H      -1.985470     -4.068981      0.437159
  H      -3.698532     -4.462207      0.230522
  H      -1.634545     -5.633509      2.149095
  H      -2.607073     -6.512568      0.936876
  C      -3.233954     -1.661968      0.105960
  C      -3.045632     -1.934150      1.600700
  C      -1.681602     -1.395130      2.130427
  C      -0.489934     -2.218879      1.734885
  C      -0.121584     -3.332357      2.506658
  C       0.939366     -4.152942      2.131366
  C       1.687999     -3.880201      0.978154
  C       2.834276     -4.780451      0.567405
  C       3.745653     -5.204597      1.698949
  C       4.310829     -4.253651      2.562641
  C       5.178225     -4.641537      3.584274
  C       5.497105     -5.991157      3.764060
  C       4.932382     -6.947382      2.918490
  C       4.061477     -6.554425      1.897990
  C       1.339671     -2.756343      0.218802
  C       0.265529     -1.942080      0.587484
  C      -7.753586     -4.926909      5.311628
  C      -7.001696     -4.037424      4.318695
  C      -7.929896     -3.492696      3.200848
  C      -9.023440     -2.606390      3.731149
  C     -10.360396     -3.028974      3.769279
  C     -11.358602     -2.218453      4.307227
  C     -11.053821     -0.952454      4.826470
  C     -12.139079     -0.084006      5.425771
  C     -12.820484     -0.717483      6.620873
  C     -14.205509     -0.919907      6.640351
  C     -14.830361     -1.504604      7.746003
  C     -14.073356     -1.896055      8.851114
  C     -12.688414     -1.700382      8.841978
  C     -12.069500     -1.119180      7.735917
  C      -9.720292     -0.527468      4.788425
  C      -8.720796     -1.338946      4.248974
  C      -3.196423     -5.346703      7.472108
  C      -2.599834     -4.343794      6.476216
  C      -1.158363     -3.887834      6.846725
  C      -0.043061     -4.895687      6.741347
  C       0.099098     -5.960206      7.647305
  C       1.118432     -6.900286      7.498951
  C       2.037918     -6.811990      6.444077
  C       3.159783     -7.813930      6.305143
  C       4.322947     -7.557509      7.244615
  C       4.878953     -8.600445      7.995900
  C       5.969145     -8.376151      8.841262
  C       6.521019     -7.098394      8.947357
  C       5.971307     -6.048318      8.205631
  C       4.881490     -6.276155      7.365201
  C       1.918690     -5.736279      5.556764
  C       0.902398     -4.792729      5.712858
  H      -4.210689     -2.031056     -0.238807
  H      -2.452807     -2.129194     -0.509740
  H      -3.197871     -0.578359     -0.075744
  H      -3.812405     -1.348652      2.131201
  H      -1.563008     -0.355600      1.784134
  H      -1.757449     -1.373933      3.228310
  H      -0.694290     -3.555322      3.409364
  H       1.206043     -5.009781      2.754253
  H       3.427975     -4.264658     -0.205728
  H       2.431441     -5.686488      0.083643
  H       4.059596     -3.198353      2.433650
  H       5.605670     -3.887322      4.247852
  H       6.167010     -6.295169      4.569525
  H       5.167071     -8.005019      3.055140
  H       3.619615     -7.307147      1.240398
  H       1.922672     -2.510907     -0.672793
  H       0.017986     -1.068907     -0.021337
  H      -7.067815     -5.302021      6.085379
  H      -8.548906     -4.351470      5.805194
  H      -8.226541     -5.789684      4.818139
  H      -6.632111     -3.162035      4.871362
  H      -7.287853     -2.928819      2.505522
  H      -8.368909     -4.332202      2.637909
  H     -10.618609     -4.014033      3.372019
  H     -12.391312     -2.575198      4.334820
  H     -11.696610      0.880145      5.724256
  H     -12.900830      0.143144      4.662737
  H     -14.801711     -0.614372      5.776799
  H     -15.911634     -1.655539      7.741409
  H     -14.557775     -2.353544      9.715493
  H     -12.088222     -2.004719      9.701682
  H     -10.985662     -0.980838      7.728183
  H      -9.461781      0.455772      5.189788
  H      -7.685012     -0.989038      4.239024
  H      -4.251569     -5.527339      7.220689
  H      -2.674927     -6.314185      7.472433
  H      -3.147964     -4.945358      8.495211
  H      -3.198709     -3.425793      6.560344
  H      -0.919049     -3.030375      6.199277
  H      -1.210154     -3.502446      7.879215
  H      -0.593911     -6.052601      8.485975
  H       1.209268     -7.715749      8.221415
  H       3.529058     -7.785814      5.266716
  H       2.781228     -8.832193      6.482951
  H       4.449622     -9.602518      7.917066
  H       6.385165     -9.202475      9.420976
  H       7.370777     -6.918993      9.608306
  H       6.392406     -5.044088      8.285615
  H       4.450697     -5.449157      6.797022
  H       2.634756     -5.629646      4.737721
  H       0.838561     -3.953729      5.017693
  N      -4.297867     -2.377026      4.533798
  N      -4.556813     -1.343133      5.192998
  H      -4.519188     -0.493209      4.602386
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.223844662296
  N      -3.260716     -3.348970      1.986869
  C      -2.903354     -4.364517      0.995183
  C      -2.624425     -5.695088      1.680226
  N      -3.614712     -5.950746      2.750758
  C      -4.933845     -6.379227      2.231231
  C      -6.028087     -6.033094      3.233110
  N      -5.814875     -4.683176      3.756983
  Mo     -3.974101     -3.954091      3.747296
  N      -2.762854     -4.781953      5.091476
  C      -2.143601     -6.059947      4.716776
  C      -3.085515     -6.843566      3.810232
  H      -1.919027     -6.676862      5.600758
  H      -1.172645     -5.899750      4.214363
  H      -3.942771     -7.192726      4.402637
  H      -2.587540     -7.724776      3.364437
  H      -7.001331     -6.119000      2.716857
  H      -6.050247     -6.780886      4.050794
  H      -5.109772     -5.820793      1.300826
  H      -4.930870     -7.458559      1.990862
  H      -1.990988     -4.085833      0.441275
  H      -3.703910     -4.480743      0.237000
  H      -1.638158     -5.642408      2.159487
  H      -2.611894     -6.527455      0.952463
  C      -3.246395     -1.682470      0.099377
  C      -3.057214     -1.946150      1.595467
  C      -1.695357     -1.399453      2.122052
  C      -0.500796     -2.220233      1.729248
  C      -0.128825     -3.330232      2.504447
  C       0.936488     -4.146925      2.132980
  C       1.685289     -3.874292      0.979839
  C       2.837860     -4.768923      0.573970
  C       3.748105     -5.184282      1.709476
  C       4.310184     -4.226654      2.567668
  C       5.174813     -4.606374      3.594611
  C       5.493882     -5.954383      3.785698
  C       4.932510     -6.917242      2.945449
  C       4.064790     -6.532408      1.919062
  C       1.332363     -2.754646      0.216465
  C       0.254372     -1.943935      0.581613
  C      -7.760269     -4.918750      5.318360
  C      -6.998890     -4.033619      4.328869
  C      -7.919043     -3.484434      3.206690
  C      -9.014881     -2.597583      3.731422
  C     -10.353021     -3.017481      3.755798
  C     -11.354277     -2.207803      4.289400
  C     -11.051357     -0.945383      4.818338
  C     -12.139229     -0.078650      5.415124
  C     -12.824227     -0.714550      6.606970
  C     -14.209874     -0.912842      6.623836
  C     -14.838042     -1.499238      7.726694
  C     -14.083806     -1.896519      8.831634
  C     -12.698284     -1.705002      8.825086
  C     -12.076045     -1.122099      7.721759
  C      -9.716746     -0.522772      4.793164
  C      -8.714240     -1.333311      4.258020
  C      -3.188302     -5.336474      7.482281
  C      -2.591746     -4.338019      6.481885
  C      -1.149177     -3.882883      6.849313
  C      -0.036551     -4.893573      6.743577
  C       0.106594     -5.954669      7.653399
  C       1.122005     -6.898865      7.504207
  C       2.036619     -6.818214      6.444446
  C       3.152960     -7.825418      6.302454
  C       4.324123     -7.575803      7.233751
  C       4.904629     -8.629939      7.950117
  C       6.005581     -8.413035      8.783256
  C       6.543339     -7.131372      8.912661
  C       5.968638     -6.070198      8.206662
  C       4.868431     -6.290826      7.377860
  C       1.917119     -5.745333      5.553721
  C       0.904583     -4.797817      5.710412
  H      -4.222235     -2.055659     -0.243450
  H      -2.463988     -2.151015     -0.513706
  H      -3.212931     -0.599772     -0.088222
  H      -3.826309     -1.360938      2.122941
  H      -1.581484     -0.360972      1.770931
  H      -1.770395     -1.373465      3.219866
  H      -0.701265     -3.552844      3.407420
  H       1.206352     -5.000179      2.759407
  H       3.430573     -4.251406     -0.198653
  H       2.441898     -5.678774      0.091780
  H       4.058977     -3.172378      2.430237
  H       5.599796     -3.846937      4.253791
  H       6.161693     -6.251370      4.595511
  H       5.167820     -7.973670      3.090156
  H       3.625793     -7.290543      1.265669
  H       1.915277     -2.509333     -0.675218
  H       0.003518     -1.073655     -0.030008
  H      -7.080034     -5.299650      6.094135
  H      -8.553045     -4.337836      5.809530
  H      -8.238019     -5.777513      4.822439
  H      -6.626535     -3.160602      4.883440
  H      -7.271962     -2.920839      2.515821
  H      -8.356050     -4.322571      2.640074
  H     -10.609633     -4.000072      3.351435
  H     -12.387877     -2.562653      4.305985
  H     -11.698297      0.885145      5.717142
  H     -12.898537      0.149541      4.650016
  H     -14.803842     -0.602825      5.760351
  H     -15.919738     -1.646988      7.719990
  H     -14.570841     -2.355386      9.693807
  H     -12.100170     -2.013884      9.684612
  H     -10.991792     -0.987120      7.716110
  H      -9.459849      0.458150      5.201280
  H      -7.677859     -0.984968      4.258338
  H      -4.243586     -5.517987      7.232010
  H      -2.667093     -6.304057      7.486665
  H      -3.139360     -4.930668      8.503567
  H      -3.189719     -3.419171      6.563204
  H      -0.909522     -3.027090      6.199843
  H      -1.198804     -3.495790      7.881233
  H      -0.582749     -6.041165      8.495709
  H       1.213557     -7.711359      8.229893
  H       3.517399     -7.800605      5.262030
  H       2.770332     -8.841939      6.481979
  H       4.486272     -9.635083      7.853038
  H       6.440891     -9.248151      9.335551
  H       7.401191     -6.957663      9.564609
  H       6.378140     -5.062880      8.305741
  H       4.418249     -5.455584      6.837399
  H       2.630494     -5.644003      4.731612
  H       0.840957     -3.961250      5.012272
  N      -4.293777     -2.377609      4.534673
  N      -4.549604     -1.340110      5.189464
  H      -4.521181     -0.494150      4.592634
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.223883610527
  N      -3.268426     -3.369538      1.994888
  C      -2.905951     -4.389336      1.009828
  C      -2.626783     -5.715440      1.703363
  N      -3.618722     -5.965694      2.773570
  C      -4.937323     -6.396301      2.254298
  C      -6.032783     -6.044187      3.252900
  N      -5.816705     -4.693567      3.773835
  Mo     -3.975500     -3.966596      3.760711
  N      -2.762680     -4.787628      5.108384
  C      -2.146270     -6.068772      4.738866
  C      -3.090842     -6.854825      3.837107
  H      -1.922174     -6.682324      5.625170
  H      -1.175658     -5.912881      4.234661
  H      -3.948573     -7.199676      4.431421
  H      -2.595374     -7.739175      3.394608
  H      -7.004887     -6.128094      2.734154
  H      -6.059994     -6.789859      4.072408
  H      -5.111578     -5.842889      1.320592
  H      -4.933982     -7.476907      2.019900
  H      -1.991896     -4.112873      0.457395
  H      -3.703500     -4.511332      0.249372
  H      -1.641935     -5.658625      2.185187
  H      -2.611396     -6.552272      0.980728
  C      -3.261852     -1.715496      0.096322
  C      -3.074337     -1.967710      1.594567
  C      -1.717022     -1.409313      2.119440
  C      -0.517117     -2.224108      1.730559
  C      -0.141124     -3.331405      2.507673
  C       0.931347     -4.140901      2.141149
  C       1.683110     -3.864223      0.990959
  C       2.845811     -4.749246      0.591462
  C       3.751811     -5.155677      1.733525
  C       4.310239     -4.190262      2.585284
  C       5.167352     -4.560743      3.621794
  C       5.483220     -5.907174      3.828853
  C       4.926976     -6.877569      2.993866
  C       4.066319     -6.501969      1.957929
  C       1.324696     -2.748364      0.224529
  C       0.239806     -1.944597      0.584834
  C      -7.780484     -4.916799      5.314132
  C      -7.000733     -4.035456      4.335779
  C      -7.904557     -3.476749      3.205409
  C      -9.002299     -2.586868      3.720528
  C     -10.342735     -3.000102      3.725166
  C     -11.346610     -2.189602      4.252590
  C     -11.044076     -0.932910      4.795174
  C     -12.133715     -0.067429      5.389954
  C     -12.816676     -0.702923      6.583481
  C     -14.203394     -0.892972      6.606621
  C     -14.829709     -1.478116      7.711175
  C     -14.072563     -1.882440      8.811579
  C     -12.685981     -1.699260      8.798701
  C     -12.065565     -1.117586      7.693643
  C      -9.707302     -0.516396      4.788282
  C      -8.702158     -1.327698      4.259409
  C      -3.189415     -5.332424      7.501863
  C      -2.593480     -4.337864      6.497117
  C      -1.151282     -3.879525      6.863526
  C      -0.038750     -4.889843      6.754755
  C       0.110799     -5.946564      7.668620
  C       1.123164     -6.893460      7.515223
  C       2.028465     -6.819757      6.446981
  C       3.138544     -7.831749      6.296529
  C       4.327350     -7.589987      7.207713
  C       4.966880     -8.662124      7.842772
  C       6.090026     -8.454840      8.647918
  C       6.590845     -7.164701      8.831632
  C       5.956873     -6.086093      8.207962
  C       4.834687     -6.297350      7.406287
  C       1.903864     -5.749799      5.553211
  C       0.894523     -4.799695      5.713871
  H      -4.235274     -2.095414     -0.245907
  H      -2.475861     -2.184796     -0.511542
  H      -3.232838     -0.634040     -0.099208
  H      -3.848407     -1.383929      2.116371
  H      -1.610161     -0.371719      1.763478
  H      -1.792542     -1.378432      3.217116
  H      -0.714891     -3.556955      3.409096
  H       1.204529     -4.991229      2.770035
  H       3.438556     -4.225541     -0.176812
  H       2.461687     -5.662668      0.106615
  H       4.061306     -3.137008      2.436204
  H       5.588962     -3.795256      4.276095
  H       6.145383     -6.196246      4.646202
  H       5.160545     -7.932648      3.149960
  H       3.631446     -7.266236      1.308838
  H       1.908878     -2.500371     -0.665583
  H      -0.014924     -1.076686     -0.028582
  H      -7.111820     -5.309848      6.093907
  H      -8.570530     -4.328560      5.800967
  H      -8.264460     -5.767210      4.809855
  H      -6.626461     -3.167718      4.897273
  H      -7.247102     -2.914690      2.523112
  H      -8.339032     -4.311734      2.632074
  H     -10.598883     -3.978624      3.310750
  H     -12.382004     -2.539631      4.253544
  H     -11.694738      0.897646      5.690886
  H     -12.893883      0.158018      4.624978
  H     -14.799540     -0.577756      5.746525
  H     -15.912268     -1.619587      7.709223
  H     -14.558192     -2.340492      9.674981
  H     -12.085474     -2.013835      9.654487
  H     -10.980511     -0.989420      7.683118
  H      -9.450803      0.460734      5.205710
  H      -7.664361     -0.983787      4.274580
  H      -4.243456     -5.519178      7.250125
  H      -2.664802     -6.298018      7.513343
  H      -3.144355     -4.920326      8.520784
  H      -3.193003     -3.419602      6.573738
  H      -0.913491     -3.023020      6.214445
  H      -1.200772     -3.493746      7.895881
  H      -0.571677     -6.027801      8.516967
  H       1.218727     -7.703224      8.243447
  H       3.489866     -7.813235      5.251056
  H       2.753355     -8.846321      6.482190
  H       4.577173     -9.673869      7.703647
  H       6.571319     -9.304147      9.136793
  H       7.465680     -6.998545      9.462637
  H       6.336527     -5.072387      8.350972
  H       4.338254     -5.449267      6.930423
  H       2.611225     -5.653185      4.725437
  H       0.826660     -3.966492      5.012072
  N      -4.295317     -2.385147      4.538246
  N      -4.547449     -1.341730      5.184977
  H      -4.537094     -0.502995      4.577352
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.223903878106
  N      -3.270082     -3.379209      1.998205
  C      -2.900957     -4.398274      1.015052
  C      -2.621233     -5.723352      1.710276
  N      -3.616789     -5.975340      2.776716
  C      -4.932876     -6.407754      2.252772
  C      -6.032300     -6.057454      3.247725
  N      -5.819498     -4.707017      3.770480
  Mo     -3.979630     -3.977006      3.762800
  N      -2.769085     -4.795777      5.114142
  C      -2.150266     -6.076305      4.746422
  C      -3.091410     -6.863776      3.842124
  H      -1.927115     -6.689552      5.633116
  H      -1.178840     -5.919093      4.244234
  H      -3.950575     -7.209434      4.433860
  H      -2.593520     -7.747612      3.401315
  H      -7.002326     -6.141854      2.725135
  H      -6.061876     -6.803773      4.066540
  H      -5.104779     -5.854569      1.318522
  H      -4.927193     -7.488365      2.018425
  H      -1.985274     -4.119884      0.466262
  H      -3.694910     -4.522860      0.251241
  H      -1.638674     -5.663905      2.196464
  H      -2.600603     -6.560382      0.987992
  C      -3.267824     -1.727310      0.097508
  C      -3.082146     -1.976785      1.596426
  C      -1.728215     -1.411906      2.122945
  C      -0.524287     -2.221631      1.735706
  C      -0.146148     -3.328742      2.511985
  C       0.930005     -4.133772      2.146705
  C       1.683779     -3.852572      0.998908
  C       2.851213     -4.732633      0.601539
  C       3.753480     -5.138298      1.746901
  C       4.308476     -4.170888      2.598817
  C       5.160644     -4.538944      3.640175
  C       5.474927     -5.885035      3.852107
  C       4.922627     -6.857211      3.016604
  C       4.066933     -6.483965      1.975546
  C       1.323128     -2.736951      0.233265
  C       0.234226     -1.937784      0.592123
  C      -7.789005     -4.933643      5.302718
  C      -7.006257     -4.050400      4.328358
  C      -7.906802     -3.491363      3.195450
  C      -9.001626     -2.596784      3.708338
  C     -10.343251     -3.005908      3.717033
  C     -11.343712     -2.190277      4.243118
  C     -11.036482     -0.932547      4.780547
  C     -12.122166     -0.062208      5.375119
  C     -12.797558     -0.688372      6.578033
  C     -14.184810     -0.872566      6.613772
  C     -14.804259     -1.448949      7.726752
  C     -14.039621     -1.850291      8.823061
  C     -12.652471     -1.672911      8.797636
  C     -12.038894     -1.099959      7.684216
  C      -9.698419     -0.520171      4.769672
  C      -8.696747     -1.336431      4.241848
  C      -3.201695     -5.341946      7.506318
  C      -2.605528     -4.345680      6.503338
  C      -1.165273     -3.884010      6.874025
  C      -0.050334     -4.891345      6.763910
  C       0.100417     -5.949340      7.675991
  C       1.113281     -6.895444      7.520429
  C       2.018072     -6.819292      6.451958
  C       3.126714     -7.831900      6.297827
  C       4.324719     -7.590057      7.197164
  C       4.992593     -8.667214      7.793825
  C       6.125623     -8.461678      8.585109
  C       6.608282     -7.168270      8.793832
  C       5.946134     -6.085144      8.208875
  C       4.813884     -6.294767      7.420682
  C       1.892870     -5.747067      5.560752
  C       0.882814     -4.798196      5.723099
  H      -4.238842     -2.111797     -0.246426
  H      -2.478398     -2.193975     -0.507925
  H      -3.243124     -0.645986     -0.099418
  H      -3.859887     -1.395953      2.116017
  H      -1.625144     -0.373955      1.766936
  H      -1.805367     -1.381109      3.220518
  H      -0.721221     -3.558275      3.411575
  H       1.204916     -4.984093      2.774795
  H       3.445232     -4.203833     -0.162232
  H       2.473136     -5.646069      0.112057
  H       4.060045     -3.118021      2.446233
  H       5.579533     -3.771992      4.294490
  H       6.132998     -6.172576      4.673263
  H       5.155233     -7.911895      3.176551
  H       3.635175     -7.249680      1.326052
  H       1.908423     -2.485650     -0.655192
  H      -0.022174     -1.069923     -0.020671
  H      -7.122822     -5.327655      6.084103
  H      -8.580840     -4.346323      5.787791
  H      -8.270899     -5.783435      4.795468
  H      -6.634944     -3.183033      4.892314
  H      -7.246989     -2.932636      2.512728
  H      -8.343189     -4.326380      2.623618
  H     -10.603334     -3.985004      3.306455
  H     -12.380125     -2.537271      4.246946
  H     -11.681404      0.905282      5.665612
  H     -12.887292      0.157312      4.613397
  H     -14.786788     -0.559934      5.756793
  H     -15.887354     -1.586086      7.734537
  H     -14.519914     -2.301625      9.692964
  H     -12.046127     -1.985349      9.650082
  H     -10.953453     -0.976449      7.663796
  H      -9.437924      0.457829      5.182549
  H      -7.658035     -0.995157      4.253901
  H      -4.254114     -5.532561      7.250797
  H      -2.673469     -6.305524      7.520224
  H      -3.161913     -4.929221      8.525214
  H      -3.207623     -3.428979      6.578298
  H      -0.928538     -3.024559      6.228513
  H      -1.218302     -3.502179      7.907685
  H      -0.582044     -6.032680      8.524132
  H       1.208788     -7.707319      8.246310
  H       3.469881     -7.819114      5.249403
  H       2.741809     -8.845339      6.490533
  H       4.616983     -9.681518      7.635681
  H       6.629068     -9.314967      9.043820
  H       7.490995     -7.003578      9.414153
  H       6.311439     -5.069147      8.371611
  H       4.296128     -5.443426      6.974606
  H       2.600230     -5.648447      4.733241
  H       0.813822     -3.964111      5.022464
  N      -4.304995     -2.395362      4.537967
  N      -4.558618     -1.350526      5.181693
  H      -4.555583     -0.514181      4.570663
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.223948310724
  N      -3.269619     -3.396212      2.012637
  C      -2.886360     -4.414588      1.034388
  C      -2.606387     -5.737431      1.733745
  N      -3.610144     -5.992041      2.791884
  C      -4.920988     -6.427292      2.257662
  C      -6.029103     -6.079643      3.244066
  N      -5.822991     -4.729444      3.770175
  Mo     -3.985688     -3.993731      3.774737
  N      -2.781437     -4.808425      5.134679
  C      -2.158256     -6.088233      4.772061
  C      -3.091657     -6.878568      3.862184
  H      -1.938113     -6.700208      5.660293
  H      -1.184603     -5.929336      4.274869
  H      -3.954687     -7.224658      4.447984
  H      -2.588752     -7.761980      3.426320
  H      -6.994494     -6.164912      2.713032
  H      -6.064280     -6.826925      4.061737
  H      -5.086940     -5.874686      1.322055
  H      -4.911451     -7.507962      2.023637
  H      -1.966997     -4.132331      0.493753
  H      -3.672343     -4.544662      0.263263
  H      -1.628596     -5.672937      2.228921
  H      -2.575154     -6.575023      1.012562
  C      -3.276711     -1.751739      0.105206
  C      -3.094804     -1.993283      1.605887
  C      -1.748557     -1.412849      2.135324
  C      -0.535530     -2.211862      1.753813
  C      -0.152830     -3.316947      2.530474
  C       0.930066     -4.114242      2.168449
  C       1.687235     -3.826393      1.024499
  C       2.860687     -4.699943      0.629406
  C       3.751021     -5.118914      1.779479
  C       4.297280     -4.159264      2.646180
  C       5.137329     -4.536778      3.693882
  C       5.448600     -5.884984      3.897251
  C       4.906244     -6.849026      3.046084
  C       4.062002     -6.466329      1.998859
  C       1.322608     -2.711939      0.259086
  C       0.226233     -1.921101      0.614111
  C      -7.807224     -4.962943      5.282093
  C      -7.016321     -4.075844      4.317492
  C      -7.907476     -3.515371      3.177645
  C      -8.999413     -2.613990      3.684260
  C     -10.343242     -3.015478      3.692330
  C     -11.340049     -2.191493      4.212321
  C     -11.026883     -0.933318      4.745083
  C     -12.108899     -0.055619      5.334796
  C     -12.771479     -0.663231      6.554727
  C     -14.159607     -0.835431      6.611869
  C     -14.768174     -1.393682      7.739941
  C     -13.991644     -1.788812      8.830131
  C     -12.603611     -1.623387      8.783375
  C     -12.000856     -1.068467      7.654975
  C      -9.686319     -0.528814      4.735642
  C      -8.688351     -1.352984      4.212876
  C      -3.224511     -5.354358      7.525205
  C      -2.627974     -4.356239      6.524217
  C      -1.191164     -3.888403      6.902397
  C      -0.072035     -4.890430      6.789646
  C       0.081471     -5.950657      7.698412
  C       1.094169     -6.896243      7.537183
  C       1.995935     -6.816904      6.466482
  C       3.099755     -7.832140      6.302951
  C       4.325403     -7.583857      7.163391
  C       5.065882     -8.664773      7.660743
  C       6.227646     -8.457601      8.407748
  C       6.667347     -7.158776      8.672875
  C       5.933209     -6.073199      8.188126
  C       4.772030     -6.284718      7.442697
  C       1.869311     -5.740407      5.580249
  C       0.859648     -4.792453      5.747844
  H      -4.242109     -2.147524     -0.241703
  H      -2.479614     -2.212777     -0.494457
  H      -3.262341     -0.671023     -0.096098
  H      -3.880558     -1.418463      2.120014
  H      -1.653865     -0.374872      1.777188
  H      -1.829725     -1.380145      3.232584
  H      -0.730562     -3.553039      3.426654
  H       1.208079     -4.964177      2.795512
  H       3.462389     -4.159250     -0.120019
  H       2.490472     -5.607010      0.122340
  H       4.050113     -3.105175      2.500333
  H       5.548736     -3.776027      4.360049
  H       6.095718     -6.181055      4.723949
  H       5.137295     -7.905015      3.199231
  H       3.637975     -7.225895      1.337150
  H       1.909914     -2.455362     -0.626547
  H      -0.033455     -1.054417      0.001039
  H      -7.147609     -5.359137      6.067937
  H      -8.603506     -4.377574      5.762298
  H      -8.283929     -5.811325      4.767793
  H      -6.652452     -3.209148      4.887221
  H      -7.241108     -2.960800      2.497975
  H      -8.344464     -4.349512      2.605012
  H     -10.608572     -3.994376      3.284681
  H     -12.378462     -2.532544      4.214681
  H     -11.668621      0.918211      5.604258
  H     -12.882216      0.148602      4.577180
  H     -14.770936     -0.528029      5.759611
  H     -15.852138     -1.521802      7.764262
  H     -14.463454     -2.226224      9.711717
  H     -11.987997     -1.931400      9.630776
  H     -10.914868     -0.954548      7.617831
  H      -9.420536      0.449386      5.144555
  H      -7.647920     -1.016996      4.225577
  H      -4.273966     -5.552166      7.263172
  H      -2.689837     -6.314251      7.544648
  H      -3.194235     -4.939317      8.543509
  H      -3.234258     -3.442049      6.595360
  H      -0.956688     -3.023927      6.262855
  H      -1.250022     -3.513244      7.938203
  H      -0.599794     -6.037224      8.547205
  H       1.190172     -7.712015      8.258626
  H       3.416060     -7.840219      5.245734
  H       2.717571     -8.841279      6.522309
  H       4.723815     -9.683415      7.459910
  H       6.787751     -9.313964      8.788447
  H       7.572769     -6.993074      9.259270
  H       6.264544     -5.053663      8.395312
  H       4.200004     -5.431729      7.073248
  H       2.575506     -5.638494      4.752225
  H       0.788521     -3.956229      5.049994
  N      -4.320849     -2.410662      4.543463
  N      -4.575663     -1.361201      5.178861
  H      -4.584939     -0.531128      4.559281
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.223998720977
  N      -3.266350     -3.411210      2.031880
  C      -2.870440     -4.427987      1.057050
  C      -2.591782     -5.750075      1.758361
  N      -3.603465     -6.007500      2.808244
  C      -4.909794     -6.442991      2.263764
  C      -6.025768     -6.098284      3.242537
  N      -5.825295     -4.748993      3.773316
  Mo     -3.989783     -4.009555      3.790740
  N      -2.792659     -4.823811      5.157669
  C      -2.166352     -6.102885      4.798522
  C      -3.092696     -6.893905      3.882141
  H      -1.949962     -6.714867      5.687630
  H      -1.190181     -5.942675      4.306787
  H      -3.959877     -7.240101      4.461686
  H      -2.585670     -7.776912      3.450352
  H      -6.986827     -6.183230      2.703633
  H      -6.066410     -6.847408      4.058213
  H      -5.069466     -5.889062      1.327898
  H      -4.898106     -7.523307      2.028052
  H      -1.947276     -4.141815      0.525029
  H      -3.648635     -4.561349      0.278632
  H      -1.618272     -5.682888      2.261665
  H      -2.551701     -6.587083      1.037037
  C      -3.282138     -1.772656      0.119072
  C      -3.103662     -2.007751      1.621184
  C      -1.764858     -1.412703      2.153651
  C      -0.543292     -2.201597      1.777912
  C      -0.157020     -3.305107      2.554709
  C       0.931091     -4.096282      2.195079
  C       1.691352     -3.802635      1.054660
  C       2.868139     -4.672072      0.660025
  C       3.745733     -5.110438      1.812762
  C       4.285184     -4.163738      2.698296
  C       5.112181     -4.557229      3.750418
  C       5.417687     -5.908967      3.939078
  C       4.883250     -6.859683      3.068328
  C       4.051251     -6.461106      2.017057
  C       1.324257     -2.688336      0.290173
  C       0.221805     -1.904451      0.642037
  C      -7.822139     -4.989606      5.267252
  C      -7.024972     -4.098833      4.310763
  C      -7.908204     -3.537608      3.164703
  C      -8.997442     -2.630004      3.665871
  C     -10.343374     -3.024051      3.672346
  C     -11.337011     -2.191634      4.184955
  C     -11.018521     -0.932841      4.712881
  C     -12.098170     -0.046555      5.293531
  C     -12.756870     -0.635432      6.525193
  C     -14.146418     -0.791697      6.594137
  C     -14.752963     -1.331151      7.732337
  C     -13.973000     -1.723333      8.821136
  C     -12.583655     -1.573789      8.762683
  C     -11.982878     -1.037564      7.624203
  C      -9.675460     -0.536299      4.706634
  C      -8.680702     -1.368434      4.190038
  C      -3.244975     -5.372483      7.546047
  C      -2.647836     -4.371708      6.548057
  C      -1.214020     -3.899460      6.933735
  C      -0.091140     -4.896634      6.817948
  C       0.064762     -5.960120      7.722242
  C       1.078312     -6.904156      7.555380
  C       1.978065     -6.819799      6.483456
  C       3.079655     -7.834682      6.311376
  C       4.335074     -7.569668      7.123615
  C       5.154142     -8.640881      7.508122
  C       6.345694     -8.422113      8.201790
  C       6.737944     -7.121381      8.527777
  C       5.926085     -6.047077      8.156840
  C       4.734933     -6.270321      7.462660
  C       1.849780     -5.738617      5.602940
  C       0.839807     -4.792407      5.775990
  H      -4.242035     -2.179144     -0.230696
  H      -2.477830     -2.227707     -0.475518
  H      -3.277794     -0.692491     -0.085608
  H      -3.896805     -1.439026      2.130696
  H      -1.677842     -0.374774      1.793588
  H      -1.850171     -1.378375      3.250584
  H      -0.737400     -3.547396      3.447516
  H       1.211127     -4.946703      2.820357
  H       3.478982     -4.120294     -0.073969
  H       2.502520     -5.569963      0.133549
  H       4.041505     -3.107370      2.563656
  H       5.517360     -3.806761      4.431869
  H       6.052479     -6.218959      4.770054
  H       5.110557     -7.918076      3.209994
  H       3.633193     -7.210538      1.340170
  H       1.913577     -2.426788     -0.592678
  H      -0.040205     -1.038505      0.028909
  H      -7.168129     -5.385053      6.058142
  H      -8.624045     -4.407194      5.741721
  H      -8.291613     -5.838571      4.747501
  H      -6.668744     -3.231991      4.885086
  H      -7.235934     -2.986518      2.488091
  H      -8.345922     -4.370534      2.590959
  H     -10.613627     -4.002698      3.267364
  H     -12.377422     -2.526611      4.184608
  H     -11.657985      0.932017      5.545609
  H     -12.874826      0.145197      4.536140
  H     -14.760566     -0.486861      5.742967
  H     -15.838063     -1.447115      7.765658
  H     -14.443205     -2.146268      9.710610
  H     -11.965364     -1.879860      9.608845
  H     -10.896115     -0.936089      7.578089
  H      -9.404884      0.442125      5.111744
  H      -7.638568     -1.037821      4.204151
  H      -4.292011     -5.575491      7.278485
  H      -2.705401     -6.329556      7.568844
  H      -3.222410     -4.956889      8.564342
  H      -3.257227     -3.459486      6.617188
  H      -0.981323     -3.029967      6.300396
  H      -1.277906     -3.531134      7.971712
  H      -0.615810     -6.051093      8.571165
  H       1.175283     -7.724060      8.272004
  H       3.363629     -7.869369      5.245331
  H       2.706387     -8.838971      6.566082
  H       4.849753     -9.661261      7.260743
  H       6.967156     -9.270999      8.493702
  H       7.667118     -6.946988      9.073059
  H       6.219853     -5.026887      8.411866
  H       4.104348     -5.425652      7.180042
  H       2.555917     -5.631545      4.775594
  H       0.766821     -3.953078      5.082096
  N      -4.331565     -2.425314      4.554786
  N      -4.584599     -1.370819      5.182219
  H      -4.598375     -0.546275      4.555237
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.224037032438
  N      -3.252897     -3.405213      2.048750
  C      -2.850402     -4.413063      1.067110
  C      -2.580695     -5.743242      1.756649
  N      -3.601706     -6.008640      2.795452
  C      -4.904481     -6.434169      2.235563
  C      -6.027882     -6.098391      3.209056
  N      -5.831705     -4.754043      3.754230
  Mo     -3.995593     -4.016338      3.795149
  N      -2.812920     -4.848546      5.163388
  C      -2.184883     -6.124608      4.798562
  C      -3.102930     -6.905662      3.865654
  H      -1.977057     -6.744746      5.684130
  H      -1.203791     -5.961000      4.317683
  H      -3.976182     -7.255215      4.433871
  H      -2.592183     -7.785295      3.431597
  H      -6.984867     -6.178299      2.662327
  H      -6.073735     -6.855240      4.017200
  H      -5.055128     -5.868403      1.305333
  H      -4.894749     -7.511590      1.986535
  H      -1.922006     -4.121908      0.547208
  H      -3.621368     -4.537132      0.280117
  H      -1.610686     -5.684697      2.267804
  H      -2.536799     -6.572236      1.026540
  C      -3.258923     -1.752336      0.147706
  C      -3.088185     -1.998700      1.648895
  C      -1.752360     -1.406436      2.192829
  C      -0.528563     -2.193688      1.819923
  C      -0.150844     -3.304829      2.589714
  C       0.933480     -4.099972      2.227036
  C       1.699550     -3.801776      1.091596
  C       2.865396     -4.680775      0.687468
  C       3.732749     -5.156595      1.833164
  C       4.285226     -4.236896      2.739540
  C       5.104269     -4.664795      3.784358
  C       5.389443     -6.024758      3.943929
  C       4.842137     -6.948163      3.052437
  C       4.016930     -6.515448      2.009356
  C       1.343644     -2.677166      0.336832
  C       0.244442     -1.890014      0.691119
  C      -7.828297     -5.013544      5.244446
  C      -7.037267     -4.114084      4.290260
  C      -7.924660     -3.553815      3.146131
  C      -9.008908     -2.643459      3.653935
  C     -10.355919     -3.032920      3.670119
  C     -11.343693     -2.193898      4.183358
  C     -11.018145     -0.933673      4.703210
  C     -12.094120     -0.038968      5.277617
  C     -12.753362     -0.611717      6.516934
  C     -14.144512     -0.751649      6.591005
  C     -14.754200     -1.274560      7.735155
  C     -13.975827     -1.666523      8.825165
  C     -12.585093     -1.533312      8.761676
  C     -11.981145     -1.013492      7.617263
  C      -9.673367     -0.542833      4.690640
  C      -8.684539     -1.381229      4.172213
  C      -3.272072     -5.414322      7.546988
  C      -2.672823     -4.406551      6.557434
  C      -1.240760     -3.935998      6.951235
  C      -0.115353     -4.930490      6.837453
  C       0.036762     -5.998165      7.737117
  C       1.057655     -6.935623      7.575316
  C       1.967759     -6.840375      6.513288
  C       3.083345     -7.840161      6.351664
  C       4.359983     -7.512269      7.107005
  C       5.262975     -8.542184      7.412252
  C       6.471897     -8.271495      8.053991
  C       6.799537     -6.959345      8.407898
  C       5.904980     -5.927876      8.116743
  C       4.696287     -6.203108      7.471698
  C       1.840546     -5.756616      5.635771
  C       0.823882     -4.817106      5.803725
  H      -4.215653     -2.158597     -0.210838
  H      -2.449853     -2.200802     -0.445458
  H      -3.256260     -0.670562     -0.048145
  H      -3.883926     -1.434256      2.159107
  H      -1.662072     -0.366445      1.839914
  H      -1.844515     -1.379307      3.289481
  H      -0.737143     -3.553576      3.476781
  H       1.205593     -4.959160      2.843663
  H       3.488674     -4.125538     -0.033730
  H       2.487672     -5.561688      0.141049
  H       4.057611     -3.174535      2.625539
  H       5.519120     -3.935539      4.482799
  H       6.016152     -6.363943      4.769414
  H       5.054640     -8.012415      3.171828
  H       3.588781     -7.244030      1.316235
  H       1.937971     -2.410774     -0.541197
  H      -0.009682     -1.017652      0.083776
  H      -7.171705     -5.401440      6.036992
  H      -8.637800     -4.440732      5.717758
  H      -8.285789     -5.867727      4.722876
  H      -6.689877     -3.245031      4.866813
  H      -7.253882     -3.001925      2.468760
  H      -8.366726     -4.383978      2.572088
  H     -10.632880     -4.011719      3.270091
  H     -12.385418     -2.524763      4.189034
  H     -11.652756      0.942615      5.515652
  H     -12.872408      0.144232      4.519789
  H     -14.757670     -0.447012      5.739039
  H     -15.840458     -1.377874      7.772238
  H     -14.448318     -2.076690      9.719392
  H     -11.968049     -1.839458      9.608730
  H     -10.893586     -0.924484      7.567677
  H      -9.396556      0.435753      5.090939
  H      -7.641079     -1.054710      4.179911
  H      -4.318363     -5.615839      7.275430
  H      -2.732328     -6.371451      7.565576
  H      -3.252764     -5.005093      8.567938
  H      -3.282323     -3.494874      6.631838
  H      -1.006266     -3.062975      6.323340
  H      -1.309047     -3.572131      7.990586
  H      -0.650822     -6.096422      8.579631
  H       1.153323     -7.758153      8.289124
  H       3.335256     -7.920205      5.280304
  H       2.739844     -8.838073      6.666748
  H       5.011012     -9.571140      7.142386
  H       7.159256     -9.088331      8.282830
  H       7.743414     -6.744766      8.912032
  H       6.148009     -4.899734      8.392260
  H       4.004302     -5.389717      7.246739
  H       2.556110     -5.639752      4.817869
  H       0.753265     -3.974197      5.113939
  N      -4.338856     -2.437095      4.569588
  N      -4.589026     -1.383538      5.199533
  H      -4.586898     -0.555906      4.576367
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.224127560069
  N      -3.252658     -3.414483      2.060246
  C      -2.843202     -4.420564      1.079826
  C      -2.577211     -5.751360      1.769681
  N      -3.603615     -6.017637      2.802881
  C      -4.903399     -6.442460      2.235572
  C      -6.032136     -6.107878      3.203399
  N      -5.838843     -4.764156      3.751325
  Mo     -4.003102     -4.026756      3.802878
  N      -2.827648     -4.860436      5.176432
  C      -2.197540     -6.135969      4.813523
  C      -3.110697     -6.915911      3.874829
  H      -1.994583     -6.757198      5.699472
  H      -1.213925     -5.971855      4.338102
  H      -3.986968     -7.266063      4.437962
  H      -2.597649     -7.795114      3.442582
  H      -6.986034     -6.186902      2.651214
  H      -6.082567     -6.865708      4.010348
  H      -5.049034     -5.875441      1.305324
  H      -4.892245     -7.519545      1.985148
  H      -1.911392     -4.128163      0.566737
  H      -3.608594     -4.544246      0.287369
  H      -1.609831     -5.693597      2.285889
  H      -2.529385     -6.579655      1.039000
  C      -3.251565     -1.759809      0.160532
  C      -3.088617     -2.007302      1.662358
  C      -1.756612     -1.413245      2.213733
  C      -0.529056     -2.196214      1.843736
  C      -0.150769     -3.308602      2.611719
  C       0.937650     -4.099144      2.250909
  C       1.706691     -3.795540      1.118830
  C       2.876034     -4.669959      0.714312
  C       3.737392     -5.155387      1.860298
  C       4.297452     -4.241602      2.768092
  C       5.114209     -4.677640      3.811181
  C       5.389385     -6.040065      3.967789
  C       4.833214     -6.957685      3.075918
  C       4.010478     -6.516781      2.034142
  C       1.350072     -2.669753      0.366262
  C       0.247444     -1.886794      0.719038
  C      -7.846150     -5.022503      5.227297
  C      -7.047475     -4.123556      4.278918
  C      -7.927029     -3.561653      3.129546
  C      -9.009978     -2.646819      3.632133
  C     -10.358333     -3.031538      3.644754
  C     -11.344380     -2.189256      4.156095
  C     -11.015732     -0.930305      4.677045
  C     -12.089388     -0.033980      5.252521
  C     -12.738095     -0.598777      6.501120
  C     -14.129458     -0.726659      6.592074
  C     -14.729959     -1.241115      7.744839
  C     -13.942028     -1.636845      8.826651
  C     -12.551084     -1.515943      8.746129
  C     -11.956307     -1.004405      7.593159
  C      -9.669743     -0.543680      4.666709
  C      -8.682619     -1.385490      4.150741
  C      -3.292615     -5.425126      7.559729
  C      -2.692800     -4.417297      6.570552
  C      -1.262677     -3.943683      6.967911
  C      -0.136417     -4.937452      6.858265
  C       0.015203     -6.001343      7.762138
  C       1.035603     -6.940107      7.603990
  C       1.945810     -6.849543      6.541919
  C       3.060003     -7.850018      6.383308
  C       4.358764     -7.500196      7.090716
  C       5.322168     -8.502673      7.284657
  C       6.554002     -8.211978      7.870629
  C       6.845264     -6.907195      8.280838
  C       5.891370     -5.904504      8.101159
  C       4.659017     -6.199614      7.510936
  C       1.819152     -5.768993      5.659911
  C       0.803035     -4.828403      5.823960
  H      -4.205640     -2.166994     -0.203962
  H      -2.438304     -2.206538     -0.428188
  H      -3.249353     -0.677843     -0.034241
  H      -3.887918     -1.444638      2.168946
  H      -1.667593     -0.372281      1.863337
  H      -1.853262     -1.388526      3.310050
  H      -0.739187     -3.562142      3.495985
  H       1.210606     -4.959179      2.866083
  H       3.502798     -4.107911      0.001534
  H       2.502131     -5.546417      0.158236
  H       4.078966     -3.177171      2.655160
  H       5.535973     -3.952994      4.510232
  H       6.015501     -6.385509      4.791146
  H       5.038191     -8.023718      3.193122
  H       3.576554     -7.240898      1.339898
  H       1.946684     -2.398862     -0.508835
  H      -0.006825     -1.013259      0.113421
  H      -7.195246     -5.412168      6.023674
  H      -8.657611     -4.448640      5.695933
  H      -8.301626     -5.875427      4.701939
  H      -6.703339     -3.255076      4.858306
  H      -7.251326     -3.012731      2.454661
  H      -8.369777     -4.390722      2.554486
  H     -10.637756     -4.009667      3.244802
  H     -12.387103     -2.517021      4.159969
  H     -11.648902      0.950563      5.479898
  H     -12.873916      0.141534      4.499345
  H     -14.750073     -0.419379      5.746477
  H     -15.816537     -1.335126      7.795008
  H     -14.407302     -2.040651      9.727530
  H     -11.926553     -1.825417      9.586462
  H     -10.868591     -0.925381      7.530296
  H      -9.390339      0.433772      5.067981
  H      -7.638117     -1.062356      4.161215
  H      -4.337085     -5.631051      7.284435
  H      -2.749551     -6.380237      7.583011
  H      -3.279067     -5.013310      8.579717
  H      -3.304405     -3.506822      6.642284
  H      -1.027725     -3.070815      6.339999
  H      -1.334398     -3.579271      8.006821
  H      -0.672725     -6.096000      8.604760
  H       1.130346     -7.760344      8.320528
  H       3.284929     -7.964168      5.308712
  H       2.727209     -8.838674      6.737123
  H       5.099596     -9.525848      6.970288
  H       7.288498     -9.007306      8.012161
  H       7.807347     -6.677285      8.741943
  H       6.105322     -4.882841      8.421280
  H       3.922222     -5.407267      7.369659
  H       2.535360     -5.655817      4.841917
  H       0.732967     -3.988207      5.130809
  N      -4.350037     -2.446698      4.574416
  N      -4.598153     -1.389450      5.198959
  H      -4.609588     -0.567081      4.568907
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.224300550910
  N      -3.256648     -3.419866      2.078957
  C      -2.855648     -4.424149      1.093268
  C      -2.595774     -5.758623      1.778467
  N      -3.619381     -6.021737      2.815029
  C      -4.922074     -6.442326      2.250389
  C      -6.047431     -6.105536      3.221188
  N      -5.849261     -4.761794      3.767532
  Mo     -4.009639     -4.034214      3.819637
  N      -2.837493     -4.875185      5.190806
  C      -2.209620     -6.150714      4.823537
  C      -3.125912     -6.924780      3.882950
  H      -2.011785     -6.775844      5.708080
  H      -1.224599     -5.988328      4.350628
  H      -4.001658     -7.275971      4.446171
  H      -2.616192     -7.803670      3.445928
  H      -7.002992     -6.182460      2.671699
  H      -6.097961     -6.862769      4.028794
  H      -5.067987     -5.873062      1.321502
  H      -4.913297     -7.518921      1.997950
  H      -1.923469     -4.135509      0.578783
  H      -3.624005     -4.540022      0.302522
  H      -1.625263     -5.709199      2.289513
  H      -2.557485     -6.585648      1.045498
  C      -3.235536     -1.751813      0.190671
  C      -3.078471     -2.011699      1.690929
  C      -1.742101     -1.434342      2.248736
  C      -0.519602     -2.221879      1.872093
  C      -0.139423     -3.336233      2.637047
  C       0.950724     -4.123901      2.274371
  C       1.716780     -3.817652      1.141066
  C       2.891886     -4.684000      0.735883
  C       3.762024     -5.154521      1.880833
  C       4.338242     -4.229785      2.766431
  C       5.170101     -4.653777      3.802379
  C       5.442974     -6.014661      3.975174
  C       4.865379     -6.944190      3.109454
  C       4.029602     -6.515109      2.073043
  C       1.355720     -2.692753      0.389453
  C       0.253600     -1.910935      0.745759
  C      -7.860353     -4.997056      5.242164
  C      -7.054492     -4.110822      4.288580
  C      -7.928316     -3.553870      3.132939
  C      -9.013808     -2.634808      3.622985
  C     -10.362021     -3.020587      3.627132
  C     -11.352256     -2.178535      4.130911
  C     -11.027987     -0.917617      4.650122
  C     -12.104350     -0.022051      5.221388
  C     -12.756737     -0.585996      6.467923
  C     -14.148902     -0.704113      6.560037
  C     -14.751838     -1.216465      7.712449
  C     -13.965539     -1.619885      8.792747
  C     -12.573859     -1.509095      8.710793
  C     -11.976697     -0.999601      7.558055
  C      -9.682766     -0.528780      4.644653
  C      -8.691425     -1.371240      4.138796
  C      -3.302295     -5.447474      7.572276
  C      -2.702088     -4.436591      6.586542
  C      -1.272385     -3.964224      6.985224
  C      -0.148102     -4.961081      6.880982
  C       0.000576     -6.020692      7.789895
  C       1.019273     -6.962399      7.637221
  C       1.930535     -6.878547      6.576212
  C       3.041698     -7.881730      6.419559
  C       4.363560     -7.501372      7.066349
  C       5.383503     -8.462503      7.146172
  C       6.636345     -8.139259      7.666353
  C       6.892519     -6.842643      8.123919
  C       5.881931     -5.882701      8.060036
  C       4.627426     -6.210668      7.537148
  C       1.808067     -5.801262      5.688970
  C       0.793622     -4.858136      5.847606
  H      -4.193577     -2.144945     -0.178879
  H      -2.426141     -2.203319     -0.399636
  H      -3.220223     -0.668531      0.003928
  H      -3.873049     -1.444357      2.199711
  H      -1.646863     -0.391245      1.905902
  H      -1.838638     -1.416909      3.345025
  H      -0.724358     -3.589759      3.523542
  H       1.227568     -4.982207      2.890610
  H       3.509703     -4.121813      0.016031
  H       2.521698     -5.568279      0.189811
  H       4.124287     -3.165859      2.639815
  H       5.606639     -3.920780      4.483352
  H       6.086902     -6.348183      4.790071
  H       5.066073     -8.009554      3.240626
  H       3.581088     -7.248198      1.397691
  H       1.950607     -2.419927     -0.486216
  H      -0.002291     -1.035977      0.142879
  H      -7.213871     -5.383814      6.043528
  H      -8.669895     -4.414519      5.703193
  H      -8.319489     -5.851663      4.722430
  H      -6.705064     -3.240239      4.861686
  H      -7.249910     -3.011448      2.455387
  H      -8.371328     -4.386186      2.562682
  H     -10.637230     -4.001022      3.229885
  H     -12.394491     -2.507779      4.130693
  H     -11.664162      0.961999      5.451638
  H     -12.885726      0.154123      4.465037
  H     -14.768004     -0.390948      5.715519
  H     -15.838989     -1.302917      7.763445
  H     -14.432663     -2.022081      9.693382
  H     -11.950451     -1.824679      9.549681
  H     -10.888274     -0.928792      7.494416
  H      -9.407694      0.450703      5.044181
  H      -7.647373     -1.046806      4.154282
  H      -4.346563     -5.653258      7.295902
  H      -2.759466     -6.402686      7.593580
  H      -3.289448     -5.038071      8.593199
  H      -3.314647     -3.526877      6.660591
  H      -1.034547     -3.093860      6.354912
  H      -1.344871     -3.596587      8.022853
  H      -0.688690     -6.110730      8.631786
  H       1.111123     -7.779679      8.357432
  H       3.233605     -8.035939      5.343359
  H       2.723162     -8.858247      6.818502
  H       5.190633     -9.477404      6.787959
  H       7.416491     -8.901473      7.716139
  H       7.871880     -6.586955      8.531927
  H       6.067215     -4.868717      8.420065
  H       3.846743     -5.450391      7.483908
  H       2.525087     -5.694794      4.870379
  H       0.726866     -4.020726      5.151039
  N      -4.349029     -2.454042      4.593865
  N      -4.589665     -1.394925      5.218590
  H      -4.605307     -0.573885      4.586968
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.224475300652
  N      -3.256997     -3.428958      2.092016
  C      -2.857584     -4.435072      1.107759
  C      -2.603677     -5.769358      1.795670
  N      -3.628363     -6.026551      2.832449
  C      -4.931532     -6.446351      2.267404
  C      -6.056979     -6.104633      3.236257
  N      -5.856094     -4.759462      3.778348
  Mo     -4.013843     -4.039183      3.832513
  N      -2.846699     -4.880074      5.207665
  C      -2.219873     -6.157046      4.842505
  C      -3.136957     -6.929837      3.901464
  H      -2.027518     -6.782313      5.728157
  H      -1.233003     -5.997423      4.372718
  H      -4.013464     -7.279928      4.464181
  H      -2.629267     -7.810037      3.464482
  H      -7.012337     -6.181310      2.686489
  H      -6.110110     -6.859104      4.046344
  H      -5.075256     -5.878820      1.337071
  H      -4.923180     -7.523483      2.017461
  H      -1.923248     -4.150649      0.594738
  H      -3.624867     -4.548824      0.315655
  H      -1.632849     -5.723442      2.306470
  H      -2.569388     -6.598402      1.064610
  C      -3.220805     -1.759779      0.205000
  C      -3.070520     -2.021444      1.705571
  C      -1.732951     -1.451988      2.267790
  C      -0.512962     -2.243517      1.891695
  C      -0.134331     -3.357448      2.658425
  C       0.957949     -4.144272      2.299988
  C       1.725510     -3.839720      1.167366
  C       2.905338     -4.702634      0.767857
  C       3.778542     -5.156590      1.916868
  C       4.366243     -4.219501      2.781070
  C       5.202760     -4.629690      3.818771
  C       5.467700     -5.988744      4.016034
  C       4.877049     -6.930884      3.172972
  C       4.038061     -6.515538      2.133431
  C       1.363926     -2.717353      0.412200
  C       0.261444     -1.934850      0.765628
  C      -7.876100     -4.975637      5.243554
  C      -7.058999     -4.098841      4.291300
  C      -7.923008     -3.540864      3.129487
  C      -9.010528     -2.618707      3.609295
  C     -10.359223     -3.003131      3.600394
  C     -11.352868     -2.162879      4.100613
  C     -11.031417     -0.904459      4.627813
  C     -12.109293     -0.012517      5.201309
  C     -12.763127     -0.582967      6.443752
  C     -14.155841     -0.691284      6.539385
  C     -14.758869     -1.208705      7.689469
  C     -13.972091     -1.627377      8.763713
  C     -12.579887     -1.526846      8.677905
  C     -11.982666     -1.012093      7.527454
  C      -9.686261     -0.515820      4.631809
  C      -8.691561     -1.356984      4.131210
  C      -3.316672     -5.447471      7.590155
  C      -2.713771     -4.439264      6.603243
  C      -1.284743     -3.966992      7.002851
  C      -0.162450     -4.966509      6.902156
  C      -0.014352     -6.022110      7.815464
  C       1.001793     -6.967268      7.664951
  C       1.910771     -6.890503      6.601908
  C       3.017338     -7.897353      6.442134
  C       4.362220     -7.501916      7.031775
  C       5.422359     -8.420312      6.975117
  C       6.695567     -8.076981      7.428033
  C       6.932509     -6.803270      7.955520
  C       5.882756     -5.887540      8.028555
  C       4.607396     -6.235447      7.572636
  C       1.789162     -5.816794      5.709621
  C       0.777711     -4.870458      5.866386
  H      -4.180638     -2.145168     -0.168038
  H      -2.412813     -2.216758     -0.382980
  H      -3.196568     -0.676515      0.019015
  H      -3.863789     -1.449876      2.211669
  H      -1.633896     -0.408654      1.926419
  H      -1.831213     -1.435439      3.363853
  H      -0.719779     -3.608574      3.545197
  H       1.234744     -4.999840      2.920240
  H       3.518519     -4.143750      0.041927
  H       2.539302     -5.594989      0.232273
  H       4.159892     -3.156416      2.635484
  H       5.649515     -3.887089      4.482446
  H       6.117346     -6.309542      4.831680
  H       5.070320     -7.995087      3.323548
  H       3.580105     -7.258589      1.475422
  H       1.959926     -2.446212     -0.463219
  H       0.006200     -1.060602      0.161424
  H      -7.236995     -5.364845      6.049606
  H      -8.683687     -4.385160      5.697769
  H      -8.339399     -5.828321      4.724062
  H      -6.705082     -3.229277      4.863212
  H      -7.239527     -3.002672      2.453570
  H      -8.365591     -4.373641      2.559406
  H     -10.631315     -3.982797      3.199095
  H     -12.395122     -2.491936      4.092654
  H     -11.668776      0.969584      5.439350
  H     -12.888848      0.168991      4.444296
  H     -14.775101     -0.366375      5.699437
  H     -15.846471     -1.287360      7.743242
  H     -14.439302     -2.033686      9.662451
  H     -11.955968     -1.854520      9.511757
  H     -10.893711     -0.949881      7.460803
  H      -9.414201      0.462114      5.037321
  H      -7.647370     -1.033471      4.156271
  H      -4.360081     -5.654726      7.311492
  H      -2.774067     -6.402605      7.616505
  H      -3.306906     -5.034558      8.609668
  H      -3.326947     -3.529624      6.673928
  H      -1.044722     -3.099140      6.369974
  H      -1.357710     -3.596253      8.039292
  H      -0.702330     -6.107153      8.658849
  H       1.092506     -7.781775      8.388387
  H       3.177091     -8.082831      5.365307
  H       2.711062     -8.863127      6.875577
  H       5.244806     -9.416225      6.559832
  H       7.506960     -8.805303      7.370891
  H       7.927899     -6.532047      8.311348
  H       6.052606     -4.892644      8.445077
  H       3.796189     -5.508253      7.624722
  H       2.504489     -5.716673      4.888613
  H       0.711667     -4.036383      5.165858
  N      -4.349860     -2.456117      4.601936
  N      -4.585897     -1.392937      5.221812
  H      -4.608639     -0.576298      4.584775
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.224542641571
  N      -3.261663     -3.443910      2.088068
  C      -2.861083     -4.451605      1.106134
  C      -2.611275     -5.785045      1.797106
  N      -3.637325     -6.038053      2.833405
  C      -4.940862     -6.458102      2.268403
  C      -6.065835     -6.113489      3.236696
  N      -5.864329     -4.766501      3.774184
  Mo     -4.020501     -4.050651      3.829024
  N      -2.856072     -4.889974      5.207175
  C      -2.229663     -6.168131      4.844214
  C      -3.146911     -6.941098      3.903310
  H      -2.040526     -6.792973      5.730778
  H      -1.241908     -6.009872      4.376127
  H      -4.023326     -7.291036      4.466259
  H      -2.640107     -7.821900      3.466339
  H      -7.021812     -6.192549      2.688393
  H      -6.118036     -6.865012      4.049587
  H      -5.084079     -5.892042      1.337051
  H      -4.932143     -7.535695      2.020616
  H      -1.924819     -4.169571      0.595200
  H      -3.626439     -4.565220      0.312079
  H      -1.640972     -5.740406      2.309086
  H      -2.578584     -6.616060      1.068214
  C      -3.214421     -1.776212      0.200241
  C      -3.070228     -2.037216      1.701490
  C      -1.732979     -1.472485      2.268505
  C      -0.514005     -2.267940      1.897750
  C      -0.140662     -3.381095      2.668511
  C       0.954559     -4.167776      2.319148
  C       1.728840     -3.865634      1.190444
  C       2.917387     -4.724395      0.807078
  C       3.799168     -5.131045      1.967224
  C       4.396101     -4.159100      2.784731
  C       5.237220     -4.526247      3.834736
  C       5.496103     -5.876100      4.092830
  C       4.896952     -6.852437      3.296005
  C       4.054405     -6.480347      2.243006
  C       1.370234     -2.746421      0.429252
  C       0.266073     -1.962702      0.774708
  C      -7.884089     -4.972449      5.240795
  C      -7.064747     -4.100938      4.285883
  C      -7.927323     -3.542692      3.123795
  C      -9.009195     -2.612987      3.601569
  C     -10.359841     -2.991072      3.595785
  C     -11.348471     -2.146259      4.098399
  C     -11.019637     -0.889071      4.624223
  C     -12.090122      0.007839      5.203402
  C     -12.749705     -0.565766      6.441019
  C     -14.143439     -0.656487      6.539262
  C     -14.750271     -1.176357      7.686239
  C     -13.966348     -1.615484      8.754434
  C     -12.573153     -1.532896      8.665786
  C     -11.972147     -1.015467      7.518469
  C      -9.672892     -0.506252      4.623122
  C      -8.683307     -1.352236      4.121056
  C      -3.336088     -5.451054      7.589820
  C      -2.725575     -4.447422      6.602720
  C      -1.296280     -3.980071      7.005863
  C      -0.177747     -4.984405      6.909979
  C      -0.038603     -6.041539      7.822377
  C       0.974169     -6.991386      7.675474
  C       1.889904     -6.916228      6.618563
  C       2.993389     -7.926613      6.460226
  C       4.355629     -7.517200      7.000432
  C       5.440387     -8.391178      6.826477
  C       6.725778     -8.029827      7.227523
  C       6.950561     -6.783747      7.822596
  C       5.877035     -5.914237      8.013994
  C       4.589681     -6.279323      7.607740
  C       1.777120     -5.840508      5.726561
  C       0.767968     -4.891240      5.878551
  H      -4.175190     -2.156436     -0.175613
  H      -2.407072     -2.237670     -0.385123
  H      -3.183791     -0.693179      0.013698
  H      -3.863760     -1.462935      2.204100
  H      -1.629984     -0.429465      1.927179
  H      -1.835198     -1.455328      3.364202
  H      -0.731391     -3.629999      3.552386
  H       1.227928     -5.020696      2.944611
  H       3.519823     -4.178351      0.062902
  H       2.560913     -5.637382      0.300898
  H       4.195038     -3.102405      2.592231
  H       5.693286     -3.756504      4.460087
  H       6.148027     -6.162027      4.919352
  H       5.084815     -7.909719      3.494718
  H       3.589601     -7.250352      1.621758
  H       1.971152     -2.477848     -0.443561
  H       0.013978     -1.089815      0.167208
  H      -7.246487     -5.359425      6.049056
  H      -8.691550     -4.379024      5.691393
  H      -8.348079     -5.826551      4.724047
  H      -6.706064     -3.231722      4.855260
  H      -7.242785     -3.010912      2.443860
  H      -8.375951     -4.375300      2.558076
  H     -10.636920     -3.970512      3.197339
  H     -12.392048     -2.471150      4.094778
  H     -11.640058      0.983459      5.450372
  H     -12.866790      0.204007      4.446962
  H     -14.760324     -0.315574      5.703912
  H     -15.838682     -1.240995      7.742200
  H     -14.436644     -2.023880      9.650613
  H     -11.951396     -1.876655      9.494752
  H     -10.882500     -0.967715      7.449292
  H      -9.395673      0.470495      5.028069
  H      -7.637452     -1.033877      4.144180
  H      -4.379408     -5.654727      7.308172
  H      -2.797918     -6.408575      7.620749
  H      -3.328080     -5.035614      8.608337
  H      -3.336408     -3.535843      6.669326
  H      -1.050377     -3.114210      6.372588
  H      -1.370909     -3.607625      8.041569
  H      -0.731061     -6.125090      8.662241
  H       1.056982     -7.807476      8.398058
  H       3.125717     -8.142411      5.385272
  H       2.698823     -8.880204      6.927029
  H       5.271943     -9.364975      6.358229
  H       7.556207     -8.722811      7.078601
  H       7.955611     -6.498652      8.138179
  H       6.037537     -4.941587      8.483394
  H       3.759807     -5.586363      7.749636
  H       2.497451     -5.741980      4.909621
  H       0.707884     -4.056919      5.177530
  N      -4.354253     -2.465712      4.595202
  N      -4.587752     -1.400097      5.211990
  H      -4.625144     -0.587623      4.570411
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.224647340128
  N      -3.272001     -3.455573      2.093676
  C      -2.865208     -4.457748      1.108625
  C      -2.609411     -5.792622      1.794580
  N      -3.634289     -6.054325      2.830040
  C      -4.937036     -6.475548      2.264805
  C      -6.062441     -6.139107      3.235699
  N      -5.866793     -4.792874      3.777144
  Mo     -4.025931     -4.069777      3.833871
  N      -2.856529     -4.910511      5.207120
  C      -2.226891     -6.185562      4.840585
  C      -3.141162     -6.958935      3.897108
  H      -2.033519     -6.811984      5.725266
  H      -1.240456     -6.022190      4.371355
  H      -4.016236     -7.313246      4.459261
  H      -2.630425     -7.836466      3.458308
  H      -7.018602     -6.221074      2.688047
  H      -6.109604     -6.893292      4.046362
  H      -5.083244     -5.905749      1.336246
  H      -4.926349     -7.552053      2.012183
  H      -1.929855     -4.168441      0.600228
  H      -3.628750     -4.572816      0.313012
  H      -1.639417     -5.745168      2.306766
  H      -2.572245     -6.620283      1.062223
  C      -3.234841     -1.782634      0.209668
  C      -3.090615     -2.046698      1.710356
  C      -1.758779     -1.473387      2.282201
  C      -0.532617     -2.257985      1.911637
  C      -0.153487     -3.372707      2.677664
  C       0.946299     -4.151404      2.325015
  C       1.720936     -3.837651      1.199447
  C       2.916791     -4.685666      0.815682
  C       3.798769     -5.086867      1.977315
  C       4.401637     -4.109676      2.784433
  C       5.243054     -4.470643      3.836196
  C       5.495969     -5.819290      4.106330
  C       4.889669     -6.800165      3.320863
  C       4.047073     -6.434479      2.265799
  C       1.357832     -2.715757      0.444790
  C       0.247923     -1.941246      0.792372
  C      -7.883608     -5.008260      5.246604
  C      -7.071880     -4.134096      4.287186
  C      -7.939514     -3.585004      3.123818
  C      -9.015074     -2.646859      3.599622
  C     -10.367376     -3.018461      3.609040
  C     -11.348639     -2.160260      4.103429
  C     -11.010785     -0.896020      4.605909
  C     -12.075057      0.017786      5.169788
  C     -12.738121     -0.527026      6.418830
  C     -14.132817     -0.596260      6.521575
  C     -14.744361     -1.087737      7.678471
  C     -13.964329     -1.519514      8.752441
  C     -12.570337     -1.458225      8.659541
  C     -11.964581     -0.969194      7.502321
  C      -9.661851     -0.520793      4.592648
  C      -8.679585     -1.379972      4.098076
  C      -3.332918     -5.473782      7.588723
  C      -2.722225     -4.469655      6.602287
  C      -1.291051     -4.005813      7.004559
  C      -0.174082     -5.012591      6.915054
  C      -0.046350     -6.070606      7.827496
  C       0.965033     -7.023215      7.688973
  C       1.893115     -6.948219      6.643240
  C       2.995615     -7.961333      6.499215
  C       4.367113     -7.533861      7.000414
  C       5.467185     -8.366309      6.736611
  C       6.756411     -7.993631      7.112510
  C       6.971419     -6.777306      7.770790
  C       5.884248     -5.949579      8.048778
  C       4.592271     -6.326079      7.666830
  C       1.792631     -5.870102      5.751775
  C       0.782269     -4.920297      5.892662
  H      -4.191658     -2.169932     -0.169018
  H      -2.422577     -2.235666     -0.375489
  H      -3.213316     -0.698820      0.026453
  H      -3.889111     -1.480039      2.213732
  H      -1.661907     -0.428428      1.945256
  H      -1.863842     -1.461469      3.377741
  H      -0.744488     -3.631339      3.558672
  H       1.224443     -5.006581      2.945387
  H       3.516226     -4.133039      0.073814
  H       2.568834     -5.600537      0.307174
  H       4.205557     -3.054089      2.580927
  H       5.705537     -3.697094      4.452131
  H       6.147654     -6.101673      4.933896
  H       5.073180     -7.856243      3.530541
  H       3.577461     -7.207933      1.652615
  H       1.959471     -2.437720     -0.424577
  H      -0.008077     -1.066570      0.189095
  H      -7.242366     -5.383215      6.057668
  H      -8.697782     -4.421115      5.693397
  H      -8.337097     -5.870534      4.734414
  H      -6.719665     -3.259636      4.852530
  H      -7.256309     -3.059526      2.437747
  H      -8.392331     -4.420295      2.565639
  H     -10.652610     -4.001824      3.226365
  H     -12.393883     -2.479683      4.109910
  H     -11.620082      0.996272      5.395722
  H     -12.851709      0.203244      4.410602
  H     -14.746842     -0.261104      5.681795
  H     -15.833448     -1.135975      7.737766
  H     -14.438340     -1.905787      9.656438
  H     -11.951721     -1.796522      9.493096
  H     -10.874713     -0.937580      7.430003
  H      -9.376680      0.460618      4.980281
  H      -7.632269     -1.065951      4.109440
  H      -4.377531     -5.673660      7.309275
  H      -2.797023     -6.432781      7.615841
  H      -3.321236     -5.060802      8.608242
  H      -3.330505     -3.556638      6.671104
  H      -1.042077     -3.141334      6.370539
  H      -1.366540     -3.631234      8.039481
  H      -0.746725     -6.153040      8.660862
  H       1.037823     -7.841159      8.410569
  H       3.108723     -8.218576      5.431291
  H       2.710478     -8.896078      7.008659
  H       5.306479     -9.316537      6.219862
  H       7.598335     -8.653054      6.892768
  H       7.980110     -6.482471      8.065028
  H       6.037203     -4.999964      8.565388
  H       3.751418     -5.662405      7.872641
  H       2.522918     -5.771058      4.943484
  H       0.730467     -4.085178      5.191584
  N      -4.362771     -2.487107      4.603897
  N      -4.592676     -1.420133      5.219347
  H      -4.649855     -0.611664      4.574054
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.223914853732
  N      -3.317289     -3.484033      2.059413
  C      -2.913156     -4.490472      1.077706
  C      -2.623856     -5.815338      1.769424
  N      -3.625095     -6.084449      2.826568
  C      -4.936305     -6.523832      2.295228
  C      -6.041658     -6.189517      3.289899
  N      -5.847803     -4.836601      3.814309
  Mo     -4.013579     -4.095117      3.824293
  N      -2.798101     -4.912762      5.173453
  C      -2.168190     -6.186415      4.801921
  C      -3.096848     -6.976990      3.886954
  H      -1.941669     -6.802997      5.685257
  H      -1.197461     -6.014941      4.302934
  H      -3.952833     -7.337691      4.473995
  H      -2.586746     -7.850976      3.440725
  H      -7.010048     -6.288851      2.766818
  H      -6.059497     -6.935920      4.108780
  H      -5.111596     -5.964851      1.365091
  H      -4.920933     -7.602774      2.053578
  H      -1.992695     -4.192022      0.547645
  H      -3.690616     -4.625587      0.298560
  H      -1.647527     -5.745730      2.267066
  H      -2.585819     -6.648313      1.043784
  C      -3.355202     -1.838892      0.152441
  C      -3.175227     -2.077190      1.653803
  C      -1.848258     -1.467968      2.197235
  C      -0.615051     -2.237354      1.821896
  C      -0.222852     -3.342546      2.594406
  C       0.882496     -4.111355      2.242706
  C       1.654864     -3.792120      1.117135
  C       2.875508     -4.619277      0.770244
  C       3.762070     -4.903519      1.963047
  C       4.320543     -3.846656      2.697518
  C       5.132797     -4.095505      3.803849
  C       5.396253     -5.408705      4.203936
  C       4.845696     -6.467243      3.481355
  C       4.035763     -6.214793      2.370308
  C       1.277597     -2.681095      0.353710
  C       0.156736     -1.919733      0.696487
  C      -7.844887     -5.051333      5.312851
  C      -7.048838     -4.178082      4.339393
  C      -7.928503     -3.636370      3.182362
  C      -8.993881     -2.687617      3.657311
  C     -10.350859     -3.042502      3.673339
  C     -11.321927     -2.162778      4.149199
  C     -10.968799     -0.893884      4.629153
  C     -12.023249      0.050526      5.161027
  C     -12.726083     -0.465053      6.401234
  C     -14.123440     -0.513409      6.470434
  C     -14.769722     -0.977121      7.619967
  C     -14.022565     -1.401193      8.719672
  C     -12.625896     -1.360199      8.660940
  C     -11.985330     -0.899163      7.511197
  C      -9.614174     -0.538662      4.617943
  C      -8.641962     -1.418479      4.138432
  C      -3.250924     -5.447872      7.562710
  C      -2.630605     -4.463838      6.561573
  C      -1.182189     -4.032097      6.939198
  C      -0.083105     -5.059586      6.843950
  C       0.011654     -6.137484      7.736262
  C       1.008441     -7.105602      7.594780
  C       1.963372     -7.021808      6.574095
  C       3.049245     -8.059243      6.434465
  C       4.407834     -7.687329      7.009574
  C       5.504815     -8.531407      6.772941
  C       6.766080     -8.232721      7.287647
  C       6.954624     -7.078892      8.056175
  C       5.872478     -6.230491      8.294578
  C       4.612469     -6.530441      7.769052
  C       1.897303     -5.921734      5.704145
  C       0.892804     -4.964007      5.839193
  H      -4.310336     -2.254058     -0.199815
  H      -2.545895     -2.281901     -0.444603
  H      -3.363403     -0.757631     -0.046793
  H      -3.978868     -1.522862      2.162934
  H      -1.773453     -0.424934      1.849775
  H      -1.939370     -1.447897      3.294289
  H      -0.811115     -3.601681      3.477822
  H       1.170126     -4.959510      2.868142
  H       3.454749     -4.091054     -0.005090
  H       2.564400     -5.577590      0.322211
  H       4.106270     -2.817155      2.400752
  H       5.560878     -3.259477      4.360843
  H       6.006824     -5.603313      5.084478
  H       5.037747     -7.495371      3.795013
  H       3.601310     -7.048369      1.812721
  H       1.876613     -2.401630     -0.516985
  H      -0.112965     -1.053334      0.087277
  H      -7.192205     -5.419587      6.117828
  H      -8.657348     -4.466764      5.766593
  H      -8.300262     -5.918495      4.810900
  H      -6.689222     -3.300958      4.895343
  H      -7.248874     -3.118193      2.487268
  H      -8.384644     -4.476017      2.633182
  H     -10.648021     -4.026720      3.302173
  H     -12.371651     -2.467201      4.155403
  H     -11.549374      1.020232      5.386108
  H     -12.778505      0.249017      4.383626
  H     -14.711876     -0.183073      5.610599
  H     -15.860532     -1.009058      7.653528
  H     -14.524406     -1.765199      9.617898
  H     -12.033133     -1.692195      9.515532
  H     -10.894134     -0.882053      7.464666
  H      -9.316988      0.445097      4.989839
  H      -7.590790     -1.117615      4.146008
  H      -4.305641     -5.617401      7.302350
  H      -2.741667     -6.421749      7.580784
  H      -3.208212     -5.035055      8.581698
  H      -3.216299     -3.536498      6.632974
  H      -0.921336     -3.175322      6.299611
  H      -1.238601     -3.651449      7.973410
  H      -0.702351     -6.224715      8.557552
  H       1.051503     -7.940166      8.299840
  H       3.186951     -8.291634      5.364855
  H       2.723124     -8.995962      6.913268
  H       5.360229     -9.441988      6.185819
  H       7.604475     -8.904756      7.095114
  H       7.940927     -6.841292      8.458562
  H       6.008708     -5.323282      8.886322
  H       3.773857     -5.855005      7.949951
  H       2.646165     -5.813068      4.914712
  H       0.862779     -4.116274      5.150138
  N      -4.347276     -2.514026      4.597490
  N      -4.582775     -1.454128      5.222228
  H      -4.670159     -0.644215      4.582158
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.224830541129
  N      -3.284412     -3.462037      2.108266
  C      -2.878650     -4.463171      1.121589
  C      -2.610904     -5.796841      1.805394
  N      -3.628921     -6.064194      2.846882
  C      -4.933045     -6.491267      2.289241
  C      -6.053939     -6.158735      3.266763
  N      -5.859678     -4.812220      3.807873
  Mo     -4.021531     -4.080532      3.853778
  N      -2.835903     -4.916082      5.216905
  C      -2.206380     -6.190215      4.846872
  C      -3.124672     -6.967106      3.910329
  H      -2.002885     -6.814722      5.730460
  H      -1.224152     -6.023802      4.369169
  H      -3.994375     -7.324681      4.478829
  H      -2.613513     -7.842239      3.467553
  H      -7.012854     -6.243722      2.724462
  H      -6.093946     -6.913857      4.076952
  H      -5.087427     -5.922281      1.361471
  H      -4.919777     -7.567766      2.036777
  H      -1.948307     -4.168731      0.606938
  H      -3.646826     -4.582903      0.331137
  H      -1.639024     -5.743264      2.313595
  H      -2.572711     -6.623947      1.072733
  C      -3.276288     -1.793975      0.219999
  C      -3.117456     -2.052601      1.720246
  C      -1.786765     -1.466690      2.281001
  C      -0.558614     -2.243586      1.901573
  C      -0.170012     -3.357119      2.664561
  C       0.928756     -4.132065      2.302209
  C       1.694688     -3.813808      1.171814
  C       2.893062     -4.656930      0.786972
  C       3.784435     -5.030584      1.951034
  C       4.365416     -4.033376      2.749667
  C       5.199309     -4.367285      3.816411
  C       5.467088     -5.708378      4.108985
  C       4.889556     -6.708210      3.326163
  C       4.054200     -6.369969      2.256810
  C       1.323235     -2.692365      0.420937
  C       0.212339     -1.922750      0.776799
  C      -7.878509     -5.029336      5.274751
  C      -7.067070     -4.154356      4.315900
  C      -7.933779     -3.609331      3.150132
  C      -9.008048     -2.667257      3.620344
  C     -10.362440     -3.031146      3.623400
  C     -11.342122     -2.163179      4.103401
  C     -11.000640     -0.896796      4.597860
  C     -12.065025      0.031229      5.138491
  C     -12.751737     -0.496547      6.382338
  C     -14.148160     -0.559379      6.461865
  C     -14.781348     -1.034947      7.613826
  C     -14.021637     -1.456719      8.706011
  C     -12.625976     -1.401607      8.636525
  C     -11.998583     -0.928604      7.484292
  C      -9.649040     -0.530735      4.595186
  C      -8.668154     -1.399695      4.114423
  C      -3.292751     -5.467145      7.603996
  C      -2.682877     -4.471365      6.608510
  C      -1.243195     -4.018426      6.992866
  C      -0.132270     -5.032220      6.899094
  C      -0.007795     -6.092175      7.809757
  C       0.999051     -7.049392      7.667880
  C       1.926812     -6.977162      6.621480
  C       3.020157     -8.002398      6.473940
  C       4.392884     -7.585081      6.978114
  C       5.493631     -8.417543      6.718684
  C       6.775053     -8.066587      7.140996
  C       6.981056     -6.870898      7.837938
  C       5.893625     -6.038781      8.105328
  C       4.610564     -6.393951      7.677434
  C       1.831091     -5.895740      5.733297
  C       0.823720     -4.942913      5.875818
  H      -4.232613     -2.191927     -0.148654
  H      -2.465329     -2.241331     -0.371380
  H      -3.266746     -0.710565      0.033241
  H      -3.917438     -1.491662      2.227923
  H      -1.699687     -0.421034      1.944017
  H      -1.883658     -1.455841      3.377472
  H      -0.753494     -3.617722      3.550236
  H       1.214328     -4.987243      2.919279
  H       3.482472     -4.109401      0.033232
  H       2.551662     -5.582598      0.294107
  H       4.152697     -2.983913      2.532143
  H       5.642746     -3.577853      4.426372
  H       6.106153     -5.971665      4.952453
  H       5.086470     -7.757745      3.554080
  H       3.602630     -7.158343      1.649115
  H       1.917482     -2.412190     -0.452797
  H      -0.052167     -1.049225      0.175508
  H      -7.237865     -5.403346      6.086820
  H      -8.694311     -4.443501      5.720686
  H      -8.330399     -5.892418      4.762622
  H      -6.717674     -3.278331      4.880501
  H      -7.248936     -3.086425      2.463613
  H      -8.385100     -4.446577      2.593730
  H     -10.650624     -4.014935      3.244053
  H     -12.389498     -2.475611      4.103155
  H     -11.604586      1.007641      5.362071
  H     -12.828744      0.217284      4.366429
  H     -14.746434     -0.231498      5.607942
  H     -15.871490     -1.078341      7.655079
  H     -14.512741     -1.830200      9.606262
  H     -12.023238     -1.732108      9.484718
  H     -10.907662     -0.901182      7.430204
  H      -9.361108      0.451682      4.978010
  H      -7.618923     -1.092462      4.131778
  H      -4.343028     -5.654237      7.337314
  H      -2.768076     -6.432488      7.624065
  H      -3.263256     -5.054534      8.623381
  H      -3.281595     -3.552384      6.680945
  H      -0.993750     -3.159264      6.351796
  H      -1.305568     -3.636788      8.026209
  H      -0.705829     -6.172411      8.645230
  H       1.067866     -7.869396      8.387719
  H       3.124657     -8.267204      5.407852
  H       2.727414     -8.929847      6.992808
  H       5.339157     -9.352935      6.174050
  H       7.617741     -8.726348      6.925379
  H       7.983610     -6.592406      8.167087
  H       6.041038     -5.102883      8.647815
  H       3.768118     -5.730250      7.878832
  H       2.561224     -5.796827      4.925466
  H       0.773476     -4.107238      5.174871
  N      -4.362232     -2.501612      4.629590
  N      -4.601011     -1.441892      5.253903
  H      -4.667195     -0.628821      4.615213
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.224693306572
  N      -3.281954     -3.467518      2.116718
  C      -2.876715     -4.470149      1.131618
  C      -2.618054     -5.804211      1.818200
  N      -3.639751     -6.065005      2.857463
  C      -4.943991     -6.488106      2.296692
  C      -6.065899     -6.150589      3.271313
  N      -5.867640     -4.803969      3.810896
  Mo     -4.025854     -4.081699      3.860871
  N      -2.845546     -4.918915      5.226884
  C      -2.220857     -6.196639      4.860249
  C      -3.141556     -6.969457      3.922517
  H      -2.026392     -6.821754      5.745612
  H      -1.235511     -6.036988      4.387231
  H      -4.013987     -7.322488      4.489693
  H      -2.634837     -7.847841      3.480832
  H      -7.024073     -6.232773      2.727415
  H      -6.110530     -6.904425      4.082501
  H      -5.093725     -5.919247      1.368058
  H      -4.932741     -7.564818      2.045211
  H      -1.942488     -4.180894      0.620984
  H      -3.641818     -4.586280      0.337657
  H      -1.647044     -5.755059      2.328425
  H      -2.582510     -6.633155      1.087281
  C      -3.247484     -1.796462      0.231297
  C      -3.102813     -2.058434      1.732287
  C      -1.771363     -1.484198      2.302933
  C      -0.546859     -2.272571      1.934690
  C      -0.170982     -3.386396      2.703971
  C       0.924328     -4.171221      2.350915
  C       1.697626     -3.864837      1.222181
  C       2.891489     -4.717654      0.842954
  C       3.800382     -5.063527      2.002432
  C       4.403858     -4.048860      2.760919
  C       5.256873     -4.358865      3.819834
  C       5.521712     -5.692989      4.145352
  C       4.920129     -6.710431      3.404132
  C       4.065758     -6.396078      2.342186
  C       1.338419     -2.743412      0.465293
  C       0.232662     -1.962798      0.812868
  C      -7.893679     -5.007693      5.268501
  C      -7.072300     -4.138463      4.313179
  C      -7.931500     -3.588296      3.144540
  C      -9.005023     -2.643277      3.611415
  C     -10.359821     -3.005749      3.608340
  C     -11.340190     -2.139946      4.091193
  C     -10.998704     -0.876761      4.593813
  C     -12.061829      0.048293      5.141497
  C     -12.761208     -0.495954      6.370496
  C     -14.158498     -0.549620      6.440701
  C     -14.801999     -1.040588      7.580434
  C     -14.051835     -1.487453      8.669386
  C     -12.655433     -1.441846      8.608851
  C     -12.017796     -0.953245      7.468751
  C      -9.647104     -0.511129      4.594089
  C      -8.665821     -1.378045      4.111536
  C      -3.308594     -5.465170      7.614942
  C      -2.695039     -4.472412      6.618865
  C      -1.256093     -4.020234      7.003882
  C      -0.146669     -5.035403      6.912339
  C      -0.022776     -6.094577      7.823745
  C       0.984552     -7.051732      7.683075
  C       1.910673     -6.980975      6.635492
  C       3.004413     -8.003351      6.483476
  C       4.389942     -7.565292      6.933467
  C       5.500101     -8.332626      6.546016
  C       6.793765     -7.955123      6.902135
  C       7.002904     -6.799052      7.662294
  C       5.906410     -6.033740      8.058968
  C       4.610333     -6.414987      7.697052
  C       1.814322     -5.901475      5.745290
  C       0.809118     -4.947365      5.888881
  H      -4.205238     -2.183212     -0.145615
  H      -2.436555     -2.251259     -0.354311
  H      -3.224718     -0.712961      0.046341
  H      -3.902355     -1.492201      2.234640
  H      -1.673371     -0.440064      1.963741
  H      -1.876500     -1.469754      3.398399
  H      -0.761093     -3.638976      3.587533
  H       1.199612     -5.025341      2.974002
  H       3.469866     -4.189165      0.067735
  H       2.543247     -5.655682      0.378920
  H       4.196450     -3.004156      2.516577
  H       5.719066     -3.556074      4.397383
  H       6.179337     -5.936198      4.981054
  H       5.114664     -7.754822      3.656705
  H       3.598356     -7.198414      1.765389
  H       1.938442     -2.472144     -0.407280
  H      -0.022010     -1.089719      0.206734
  H      -7.260616     -5.381832      6.086321
  H      -8.710534     -4.417459      5.706426
  H      -8.344956     -5.870494      4.755091
  H      -6.718762     -3.265159      4.879465
  H      -7.243232     -3.068161      2.459293
  H      -8.385886     -4.423240      2.587065
  H     -10.647502     -3.988166      3.225042
  H     -12.387531     -2.452401      4.088535
  H     -11.596391      1.017161      5.386794
  H     -12.817511      0.253632      4.366323
  H     -14.749068     -0.202274      5.589132
  H     -15.892642     -1.076492      7.614510
  H     -14.550952     -1.873187      9.559999
  H     -12.060005     -1.791897      9.454350
  H     -10.926204     -0.933806      7.421403
  H      -9.359714      0.468989      4.983406
  H      -7.616390     -1.071752      4.133855
  H      -4.359392     -5.649005      7.348143
  H      -2.787886     -6.432689      7.636293
  H      -3.277942     -5.051567      8.633839
  H      -3.293176     -3.552736      6.687955
  H      -1.005386     -3.163574      6.359938
  H      -1.317486     -3.635323      8.036045
  H      -0.721174     -6.174375      8.658998
  H       1.053777     -7.870672      8.403935
  H       3.081222     -8.293748      5.421694
  H       2.731392     -8.920814      7.030700
  H       5.343459     -9.233620      5.946416
  H       7.643781     -8.562176      6.584527
  H       8.014965     -6.499967      7.940203
  H       6.055918     -5.129356      8.652010
  H       3.760307     -5.800445      7.996384
  H       2.544146     -5.804409      4.936581
  H       0.759811     -4.112888      5.187116
  N      -4.363097     -2.500602      4.633631
  N      -4.599169     -1.438887      5.256118
  H      -4.663709     -0.627003      4.615881
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.224929812645
  N      -3.286490     -3.465375      2.119249
  C      -2.879469     -4.466996      1.133687
  C      -2.612056     -5.800401      1.818168
  N      -3.632506     -6.068222      2.856953
  C      -4.935765     -6.493448      2.296043
  C      -6.058850     -6.158043      3.270348
  N      -5.861123     -4.813553      3.815164
  Mo     -4.021933     -4.084800      3.864756
  N      -2.836046     -4.922647      5.226734
  C      -2.211196     -6.199467      4.857302
  C      -3.131752     -6.972750      3.920311
  H      -2.012284     -6.824459      5.741651
  H      -1.227402     -6.038412      4.381137
  H      -4.003697     -7.327078      4.487599
  H      -2.623347     -7.849591      3.477733
  H      -7.015896     -6.237448      2.724066
  H      -6.105563     -6.914843      4.078650
  H      -5.086662     -5.925247      1.367235
  H      -4.923628     -7.570215      2.044787
  H      -1.948832     -4.172903      0.619280
  H      -3.647291     -4.587090      0.342992
  H      -1.641636     -5.746274      2.329104
  H      -2.571774     -6.627495      1.085492
  C      -3.281813     -1.800186      0.228372
  C      -3.124241     -2.055573      1.729404
  C      -1.795254     -1.465120      2.288183
  C      -0.566882     -2.243193      1.912175
  C      -0.175873     -3.351498      2.681173
  C       0.923925     -4.126490      2.321617
  C       1.687454     -3.814749      1.187760
  C       2.883814     -4.661346      0.803590
  C       3.769277     -5.049184      1.968179
  C       4.323576     -4.062986      2.798906
  C       5.154210     -4.409151      3.864535
  C       5.445436     -5.752211      4.123986
  C       4.892924     -6.741625      3.309987
  C       4.061386     -6.390884      2.241611
  C       1.311954     -2.699854      0.429276
  C       0.200586     -1.929471      0.782772
  C      -7.899893     -5.022798      5.256418
  C      -7.068041     -4.148708      4.314540
  C      -7.915551     -3.588691      3.142051
  C      -8.995041     -2.648728      3.604116
  C     -10.350411     -3.007799      3.578514
  C     -11.335166     -2.143218      4.054282
  C     -10.997746     -0.885367      4.572809
  C     -12.067085      0.034936      5.115977
  C     -12.738743     -0.495893      6.366816
  C     -14.133928     -0.567200      6.460111
  C     -14.752675     -1.045940      7.618604
  C     -13.979516     -1.462504      8.703420
  C     -12.584973     -1.399083      8.619915
  C     -11.972019     -0.922888      7.461226
  C      -9.645408     -0.523496      4.596961
  C      -8.659527     -1.388999      4.120770
  C      -3.289321     -5.481104      7.612125
  C      -2.682139     -4.481016      6.619593
  C      -1.243004     -4.027283      7.003812
  C      -0.131626     -5.040421      6.909582
  C      -0.002601     -6.098200      7.822198
  C       1.006573     -7.053004      7.679532
  C       1.929335     -6.982110      6.628686
  C       3.025592     -8.004422      6.480345
  C       4.399591     -7.570459      6.964808
  C       5.514042     -8.368772      6.663948
  C       6.796082     -7.992733      7.062927
  C       6.988009     -6.806188      7.778223
  C       5.886062     -6.008789      8.089800
  C       4.602473     -6.389930      7.687422
  C       1.828342     -5.903770      5.738027
  C       0.821311     -4.951558      5.883615
  H      -4.236554     -2.201698     -0.140684
  H      -2.468791     -2.246197     -0.361034
  H      -3.275180     -0.717164      0.039478
  H      -3.926166     -1.495580      2.235066
  H      -1.709519     -0.421177      1.945384
  H      -1.892439     -1.448389      3.384414
  H      -0.756955     -3.606271      3.570447
  H       1.212192     -4.977848      2.942249
  H       3.479929     -4.111516      0.056697
  H       2.540569     -5.581025      0.300334
  H       4.091418     -3.012464      2.608476
  H       5.574405     -3.627866      4.500714
  H       6.084123     -6.026230      4.964871
  H       5.108392     -7.792699      3.511489
  H       3.630499     -7.171074      1.608850
  H       1.904231     -2.424289     -0.447256
  H      -0.066326     -1.060007      0.176739
  H      -7.272419     -5.415508      6.069885
  H      -8.710770     -4.429650      5.701553
  H      -8.360425     -5.873321      4.731010
  H      -6.717295     -3.280463      4.890253
  H      -7.219697     -3.061555      2.469814
  H      -8.359928     -4.420444      2.571798
  H     -10.634780     -3.985750      3.181575
  H     -12.383466     -2.451920      4.032937
  H     -11.614358      1.016223      5.333804
  H     -12.838356      0.210318      4.349089
  H     -14.742673     -0.243528      5.612008
  H     -15.842062     -1.096076      7.670692
  H     -14.459340     -1.838612      9.608641
  H     -11.971796     -1.725746      9.462093
  H     -10.881713     -0.889496      7.395925
  H      -9.360997      0.452788      4.997778
  H      -7.609744     -1.085653      4.159892
  H      -4.339811     -5.667384      7.346110
  H      -2.763692     -6.446117      7.625708
  H      -3.257966     -5.073754      8.633547
  H      -3.281311     -3.562535      6.695052
  H      -0.994682     -3.168678      6.361423
  H      -1.305039     -3.644766      8.036796
  H      -0.698441     -6.178693      8.659583
  H       1.080791     -7.870108      8.402088
  H       3.118454     -8.283868      5.417173
  H       2.742707     -8.926425      7.014976
  H       5.371294     -9.292708      6.096884
  H       7.650396     -8.624251      6.811335
  H       7.990687     -6.508110      8.089301
  H       6.022942     -5.080579      8.648084
  H       3.748092     -5.753547      7.921792
  H       2.555609     -5.805468      4.927415
  H       0.769717     -4.115519      5.183849
  N      -4.365109     -2.507678      4.642981
  N      -4.612736     -1.453687      5.273881
  H      -4.669646     -0.634360      4.642475
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.224871783036
  N      -3.295089     -3.466113      2.116201
  C      -2.887891     -4.466872      1.129517
  C      -2.609145     -5.797640      1.814292
  N      -3.620636     -6.069047      2.861094
  C      -4.926277     -6.501318      2.311550
  C      -6.042911     -6.171926      3.295121
  N      -5.851524     -4.823823      3.833113
  Mo     -4.015771     -4.085193      3.867695
  N      -2.814637     -4.912293      5.222698
  C      -2.185700     -6.186498      4.852417
  C      -3.107862     -6.967765      3.923610
  H      -1.975459     -6.808046      5.736600
  H      -1.206590     -6.020092      4.368168
  H      -3.973558     -7.325214      4.498239
  H      -2.597229     -7.843175      3.480711
  H      -7.004552     -6.261936      2.758541
  H      -6.074853     -6.925986      4.106628
  H      -5.088225     -5.934152      1.383954
  H      -4.911054     -7.578148      2.060348
  H      -1.961931     -4.167569      0.609939
  H      -3.659211     -4.592529      0.343035
  H      -1.634983     -5.737350      2.317334
  H      -2.569842     -6.625574      1.082629
  C      -3.305407     -1.802322      0.224385
  C      -3.139094     -2.056545      1.724575
  C      -1.810132     -1.460579      2.279834
  C      -0.579396     -2.235501      1.904882
  C      -0.181865     -3.338470      2.678760
  C       0.916366     -4.114377      2.317156
  C       1.673710     -3.806698      1.177996
  C       2.874011     -4.648799      0.797728
  C       3.776652     -4.992527      1.962231
  C       4.338817     -3.975450      2.749111
  C       5.177663     -4.281365      3.820352
  C       5.469455     -5.613716      4.128902
  C       4.912073     -6.633134      3.356689
  C       4.071155     -6.323056      2.283395
  C       1.294688     -2.694619      0.417476
  C       0.183611     -1.924583      0.771975
  C      -7.865076     -5.042670      5.306399
  C      -7.060640     -4.168598      4.340829
  C      -7.932111     -3.632428      3.173808
  C      -9.004484     -2.685526      3.638956
  C     -10.359255     -3.047833      3.648672
  C     -11.337638     -2.171826      4.116886
  C     -10.994323     -0.899185      4.593528
  C     -12.057950      0.041863      5.113613
  C     -12.774793     -0.473384      6.345669
  C     -14.173081     -0.521518      6.397118
  C     -14.834471     -0.984373      7.538363
  C     -14.101586     -1.407673      8.648106
  C     -12.704308     -1.366865      8.606998
  C     -12.048776     -0.906687      7.465333
  C      -9.641944     -0.535640      4.586777
  C      -8.662572     -1.412285      4.117030
  C      -3.263716     -5.449756      7.613356
  C      -2.649652     -4.462999      6.611458
  C      -1.203968     -4.020365      6.986393
  C      -0.100949     -5.043561      6.898986
  C       0.012611     -6.102034      7.812550
  C       1.010862     -7.068751      7.673788
  C       1.941886     -7.006825      6.629760
  C       3.021395     -8.048027      6.486292
  C       4.407377     -7.633255      6.953151
  C       5.507021     -8.439947      6.619720
  C       6.796761     -8.100589      7.025837
  C       7.012517     -6.941089      7.778311
  C       5.926154     -6.134658      8.119729
  C       4.634501     -6.478815      7.709264
  C       1.859801     -5.924896      5.740908
  C       0.859250     -4.964184      5.878585
  H      -4.260885     -2.206903     -0.139330
  H      -2.494419     -2.246426     -0.369391
  H      -3.303048     -0.719360      0.035020
  H      -3.941111     -1.500045      2.233941
  H      -1.727257     -0.417006      1.935371
  H      -1.906263     -1.442710      3.376220
  H      -0.759258     -3.591694      3.570651
  H       1.209193     -4.961658      2.941561
  H       3.452739     -4.111041      0.028744
  H       2.535267     -5.586257      0.325730
  H       4.105377     -2.932839      2.520185
  H       5.604922     -3.476696      4.421887
  H       6.111244     -5.856543      4.976265
  H       5.126632     -7.676014      3.598921
  H       3.634029     -7.126314      1.684686
  H       1.882654     -2.422298     -0.462982
  H      -0.087791     -1.059057      0.162294
  H      -7.222365     -5.400842      6.123744
  H      -8.688827     -4.461965      5.744457
  H      -8.305155     -5.916174      4.801766
  H      -6.713645     -3.288159      4.900018
  H      -7.249028     -3.114942      2.481528
  H      -8.385375     -4.473358      2.624631
  H     -10.649314     -4.035437      3.280848
  H     -12.385653     -2.481954      4.119574
  H     -11.590646      1.013784      5.342819
  H     -12.804739      0.234887      4.326829
  H     -14.750513     -0.192234      5.529507
  H     -15.925598     -1.016520      7.557580
  H     -14.614774     -1.771038      9.540136
  H     -12.122571     -1.698318      9.469361
  H     -10.957001     -0.889709      7.433492
  H      -9.352493      0.451689      4.955623
  H      -7.612964     -1.106192      4.128934
  H      -4.318957     -5.621751      7.356561
  H      -2.752651     -6.422458      7.626946
  H      -3.218379     -5.038685      8.632791
  H      -3.239186     -3.538035      6.683228
  H      -0.949346     -3.169679      6.336043
  H      -1.259218     -3.627964      8.016143
  H      -0.686966     -6.174382      8.647341
  H       1.070738     -7.888284      8.394968
  H       3.099006     -8.350005      5.428300
  H       2.726525     -8.953854      7.042050
  H       5.345407     -9.345341      6.028496
  H       7.638657     -8.738884      6.750725
  H       8.021741     -6.669721      8.092670
  H       6.081624     -5.226799      8.705789
  H       3.792722     -5.834159      7.969076
  H       2.593519     -5.832187      4.935869
  H       0.816331     -4.130147      5.175010
  N      -4.357807     -2.506487      4.642983
  N      -4.597143     -1.447068      5.267566
  H      -4.669660     -0.634926      4.628342
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.224990225672
  N      -3.292770     -3.469438      2.123596
  C      -2.885609     -4.470643      1.137438
  C      -2.612419     -5.802683      1.822072
  N      -3.628912     -6.072881      2.864206
  C      -4.932862     -6.501940      2.307973
  C      -6.053629     -6.168775      3.285650
  N      -5.858550     -4.822768      3.827570
  Mo     -4.020774     -4.089653      3.871603
  N      -2.826922     -4.922357      5.229821
  C      -2.200482     -6.198172      4.859779
  C      -3.122366     -6.974792      3.926917
  H      -1.997071     -6.821746      5.744096
  H      -1.218600     -6.035360      4.380214
  H      -3.991483     -7.330265      4.497760
  H      -2.613489     -7.851206      3.483941
  H      -7.012418     -6.252429      2.743065
  H      -6.094756     -6.924381      4.095348
  H      -5.088320     -5.934896      1.379210
  H      -4.918788     -7.578887      2.057455
  H      -1.957427     -4.173953      0.620225
  H      -3.655440     -4.593366      0.349087
  H      -1.640453     -5.745203      2.329660
  H      -2.571956     -6.630116      1.089813
  C      -3.297124     -1.805381      0.231985
  C      -3.134418     -2.059757      1.732650
  C      -1.805335     -1.465771      2.288646
  C      -0.576097     -2.243093      1.913842
  C      -0.181380     -3.347062      2.687256
  C       0.917691     -4.122880      2.327705
  C       1.677593     -3.815636      1.190283
  C       2.876296     -4.660412      0.810272
  C       3.772867     -5.019254      1.975518
  C       4.317683     -4.013593      2.788785
  C       5.154056     -4.333085      3.858185
  C       5.460423     -5.668294      4.138988
  C       4.918848     -6.676953      3.341492
  C       4.081118     -6.353065      2.269601
  C       1.299478     -2.704079      0.428233
  C       0.188345     -1.933260      0.781320
  C      -7.890757     -5.033870      5.277152
  C      -7.066666     -4.160536      4.327714
  C      -7.920287     -3.608756      3.155356
  C      -8.996377     -2.663986      3.615701
  C     -10.352126     -3.022364      3.601207
  C     -11.334082     -2.151194      4.070865
  C     -10.993331     -0.887497      4.572616
  C     -12.059868      0.043422      5.103871
  C     -12.750674     -0.478052      6.348185
  C     -14.147321     -0.540032      6.424003
  C     -14.783914     -1.009598      7.576562
  C     -14.027443     -1.425957      8.673110
  C     -12.631568     -1.371500      8.607381
  C     -12.000793     -0.904589      7.454516
  C      -9.640360     -0.526980      4.587360
  C      -8.657413     -1.398887      4.116807
  C      -3.277814     -5.471297      7.618039
  C      -2.667077     -4.477650      6.621104
  C      -1.224587     -4.029796      7.000220
  C      -0.117249     -5.047652      6.907218
  C       0.004208     -6.109128      7.816466
  C       1.008623     -7.068830      7.672308
  C       1.935636     -6.997940      6.625208
  C       3.024128     -8.028846      6.474677
  C       4.405161     -7.599962      6.942673
  C       5.515577     -8.391153      6.610234
  C       6.801737     -8.028381      7.008305
  C       7.002009     -6.861446      7.752856
  C       5.904159     -6.070760      8.095181
  C       4.616554     -6.438249      7.693183
  C       1.844112     -5.914490      5.739723
  C       0.839754     -4.959296      5.884876
  H      -4.252252     -2.209001     -0.133765
  H      -2.485231     -2.250168     -0.359950
  H      -3.293186     -0.722442      0.042573
  H      -3.936530     -1.501818      2.240239
  H      -1.721257     -0.422468      1.943562
  H      -1.901722     -1.446974      3.384939
  H      -0.760168     -3.599249      3.578620
  H       1.208749     -4.970881      2.951634
  H       3.461974     -4.119562      0.048676
  H       2.535732     -5.591819      0.327430
  H       4.072872     -2.968970      2.582196
  H       5.566364     -3.536922      4.480992
  H       6.101954     -5.921974      4.983717
  H       5.145096     -7.722238      3.560980
  H       3.657498     -7.148082      1.650476
  H       1.889049     -2.431845     -0.451156
  H      -0.081293     -1.067000      0.171924
  H      -7.259606     -5.413049      6.094072
  H      -8.707579     -4.444916      5.717051
  H      -8.342494     -5.893534      4.759088
  H      -6.717472     -3.288023      4.897885
  H      -7.227271     -3.087083      2.476083
  H      -8.368656     -4.443739      2.593029
  H     -10.639365     -4.004015      3.215647
  H     -12.382881     -2.458500      4.056544
  H     -11.600217      1.020851      5.324767
  H     -12.820760      0.225104      4.328112
  H     -14.743112     -0.216355      5.566758
  H     -15.874167     -1.052603      7.614888
  H     -14.521239     -1.794722      9.573826
  H     -12.031432     -1.697755      9.459053
  H     -10.909726     -0.877715      7.403290
  H      -9.353424      0.453876      4.975018
  H      -7.607154     -1.096224      4.147114
  H      -4.331230     -5.648726      7.357580
  H      -2.760793     -6.440924      7.629656
  H      -3.237644     -5.063529      8.638980
  H      -3.261114     -3.555708      6.695399
  H      -0.973708     -3.174910      6.353884
  H      -1.282340     -3.642800      8.031820
  H      -0.693880     -6.189332      8.651918
  H       1.076186     -7.889690      8.391262
  H       3.103972     -8.321960      5.414451
  H       2.738671     -8.942207      7.023076
  H       5.366255     -9.300013      6.021010
  H       7.652653     -8.654336      6.732522
  H       8.008028     -6.572272      8.061549
  H       6.047882     -5.157418      8.675759
  H       3.765490     -5.806733      7.953241
  H       2.575292     -5.814886      4.933020
  H       0.792379     -4.121440      5.186647
  N      -4.365655     -2.513279      4.650242
  N      -4.615138     -1.460426      5.282263
  H      -4.678354     -0.641395      4.651042
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.225009179741
  N      -3.293070     -3.468066      2.125478
  C      -2.886403     -4.470105      1.139837
  C      -2.613096     -5.801727      1.825227
  N      -3.629440     -6.071433      2.867591
  C      -4.933601     -6.500227      2.311737
  C      -6.054168     -6.165424      3.289069
  N      -5.857992     -4.819342      3.830412
  Mo     -4.019664     -4.087433      3.874164
  N      -2.824592     -4.919755      5.231701
  C      -2.199782     -6.196578      4.862325
  C      -3.123065     -6.972905      3.930629
  H      -1.996959     -6.819733      5.747116
  H      -1.217794     -6.035511      4.382422
  H      -3.992335     -7.326832      4.502251
  H      -2.615532     -7.850350      3.488126
  H      -7.012981     -6.248435      2.746439
  H      -6.096140     -6.920577      4.099148
  H      -5.088658     -5.934177      1.382306
  H      -4.920154     -7.577460      2.062419
  H      -1.958448     -4.173931      0.621939
  H      -3.656749     -4.593011      0.352029
  H      -1.641009     -5.743843      2.332538
  H      -2.572636     -6.629578      1.093407
  C      -3.296768     -1.804937      0.233055
  C      -3.134025     -2.058673      1.733848
  C      -1.804438     -1.465219      2.289316
  C      -0.576206     -2.244718      1.915909
  C      -0.183598     -3.348459      2.690541
  C       0.913925     -4.126816      2.331712
  C       1.674627     -3.822298      1.194201
  C       2.871355     -4.670147      0.815190
  C       3.769038     -5.027965      1.980049
  C       4.305249     -4.022875      2.799603
  C       5.142019     -4.342082      3.868909
  C       5.457318     -5.676462      4.143381
  C       4.924721     -6.684716      3.339225
  C       4.086597     -6.361095      2.267631
  C       1.298749     -2.710725      0.430907
  C       0.188905     -1.937609      0.782972
  C      -7.893128     -5.028692      5.276143
  C      -7.065763     -4.155592      4.329347
  C      -7.916078     -3.601040      3.155907
  C      -8.994036     -2.657850      3.615053
  C     -10.349531     -3.016988      3.594742
  C     -11.333677     -2.147648      4.063201
  C     -10.995392     -0.885263      4.569877
  C     -12.064225      0.043285      5.100693
  C     -12.754931     -0.480657      6.344064
  C     -14.151486     -0.546081      6.418641
  C     -14.787924     -1.017871      7.570376
  C     -14.031387     -1.433021      8.667344
  C     -12.635591     -1.375120      8.602847
  C     -12.004972     -0.905996      7.450795
  C      -9.642676     -0.524025      4.590517
  C      -8.657597     -1.393948      4.120839
  C      -3.274507     -5.466611      7.620437
  C      -2.663008     -4.474420      6.622621
  C      -1.219581     -4.028300      6.999994
  C      -0.113481     -5.047574      6.907172
  C       0.006801     -6.109879      7.815614
  C       1.011039     -7.069772      7.671273
  C       1.938733     -6.998383      6.624821
  C       3.026893     -8.029850      6.474007
  C       4.408757     -7.598380      6.936405
  C       5.520770     -8.382220      6.592950
  C       6.807462     -8.016630      6.986953
  C       7.006361     -6.854270      7.738749
  C       5.906702     -6.070992      8.092539
  C       4.618698     -6.441229      7.694654
  C       1.848284     -5.914378      5.740037
  C       0.844243     -4.958942      5.885552
  H      -4.252216     -2.208210     -0.132268
  H      -2.485271     -2.250478     -0.358856
  H      -3.292197     -0.722102      0.043118
  H      -3.935798     -1.500090      2.241251
  H      -1.719121     -0.422499      1.942783
  H      -1.901187     -1.444876      3.385529
  H      -0.763031     -3.598720      3.582069
  H       1.203187     -4.974898      2.956325
  H       3.457110     -4.132528      0.051302
  H       2.528319     -5.602069      0.334976
  H       4.052892     -2.978970      2.598650
  H       5.546758     -3.546369      4.497219
  H       6.099129     -5.930092      4.988015
  H       5.157714     -7.729537      3.553482
  H       3.669760     -7.155734      1.643435
  H       1.888864     -2.440441     -0.448716
  H      -0.079226     -1.071605      0.172553
  H      -7.264404     -5.409206      6.094300
  H      -8.710314     -4.439095      5.714482
  H      -8.344634     -5.887482      4.756422
  H      -6.716143     -3.284443      4.901362
  H      -7.221186     -3.077814      2.479756
  H      -8.362589     -4.434930      2.590420
  H     -10.634763     -3.997651      3.205205
  H     -12.382326     -2.455215      4.044010
  H     -11.606593      1.021316      5.323057
  H     -12.824782      0.223994      4.324416
  H     -14.747343     -0.223302      5.561101
  H     -15.878103     -1.063537      7.607744
  H     -14.525047     -1.803509      9.567426
  H     -12.035412     -1.700395      9.454862
  H     -10.913939     -0.876440      7.400557
  H      -9.357819      0.455978      4.981841
  H      -7.607571     -1.090968      4.155591
  H      -4.329009     -5.640680      7.362186
  H      -2.760473     -6.437890      7.630110
  H      -3.230718     -5.059723      8.641574
  H      -3.255483     -3.551454      6.696826
  H      -0.968170     -3.174951      6.351822
  H      -1.275722     -3.639411      8.030971
  H      -0.691675     -6.190437      8.650716
  H       1.078163     -7.891064      8.389769
  H       3.103336     -8.327396      5.414857
  H       2.742658     -8.941173      7.026604
  H       5.372542     -9.287003      5.997213
  H       7.659695     -8.636728      6.702138
  H       8.012656     -6.562492      8.044069
  H       6.049584     -5.161094      8.678715
  H       3.766355     -5.815376      7.964007
  H       2.580143     -5.813972      4.934055
  H       0.797401     -4.120525      5.187986
  N      -4.364571     -2.511449      4.653322
  N      -4.617282     -1.460834      5.287868
  H      -4.676581     -0.639399      4.659422
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.225023702173
  N      -3.297484     -3.473358      2.131078
  C      -2.891137     -4.475613      1.145298
  C      -2.616056     -5.806824      1.830676
  N      -3.631525     -6.077550      2.873578
  C      -4.935713     -6.507156      2.318475
  C      -6.056192     -6.171582      3.295622
  N      -5.859714     -4.825397      3.836643
  Mo     -4.021254     -4.093456      3.880322
  N      -2.823397     -4.924858      5.236284
  C      -2.199374     -6.201973      4.866586
  C      -3.123931     -6.978428      3.936338
  H      -1.996202     -6.824993      5.751419
  H      -1.217639     -6.041639      4.385925
  H      -3.992741     -7.331648      4.509153
  H      -2.617316     -7.856402      3.493799
  H      -7.014982     -6.254319      2.752910
  H      -6.098630     -6.926474      4.105921
  H      -5.090999     -5.942325      1.388351
  H      -4.922085     -7.584676      2.070399
  H      -1.964145     -4.178887      0.626066
  H      -3.662598     -4.599028      0.358676
  H      -1.643609     -5.747789      2.337162
  H      -2.575120     -6.634686      1.098859
  C      -3.304319     -1.810987      0.238102
  C      -3.139671     -2.064061      1.738810
  C      -1.809798     -1.469383      2.292514
  C      -0.581707     -2.248999      1.919162
  C      -0.188175     -3.351551      2.694843
  C       0.909587     -4.129578      2.336333
  C       1.670035     -3.825757      1.198632
  C       2.868886     -4.671831      0.823277
  C       3.770118     -5.016542      1.989523
  C       4.284136     -4.004660      2.814763
  C       5.122350     -4.311989      3.886514
  C       5.461202     -5.641116      4.157866
  C       4.951075     -6.656303      3.347773
  C       4.111447     -6.344576      2.273914
  C       1.292953     -2.715615      0.433717
  C       0.182508     -1.943031      0.785163
  C      -7.898378     -5.032237      5.278089
  C      -7.067735     -4.160211      4.333173
  C      -7.914148     -3.604391      3.157467
  C      -8.991443     -2.658887      3.613223
  C     -10.347486     -3.015906      3.590194
  C     -11.331357     -2.144188      4.054797
  C     -10.992212     -0.881588      4.560346
  C     -12.060771      0.049719      5.087035
  C     -12.751913     -0.469040      6.332420
  C     -14.148459     -0.535083      6.406460
  C     -14.785290     -1.001980      7.559969
  C     -14.029159     -1.411466      8.659339
  C     -12.633359     -1.352844      8.595450
  C     -12.002351     -0.888662      7.441614
  C      -9.638919     -0.522568      4.583955
  C      -8.654156     -1.394818      4.118017
  C      -3.273083     -5.473088      7.624368
  C      -2.660786     -4.480574      6.627480
  C      -1.216782     -4.035959      7.004740
  C      -0.110829     -5.055317      6.909253
  C       0.007155     -6.123245      7.811357
  C       1.011677     -7.082306      7.663059
  C       1.942154     -7.004171      6.619583
  C       3.029512     -8.036336      6.464459
  C       4.412982     -7.603765      6.919394
  C       5.526027     -8.377897      6.558711
  C       6.813711     -8.012176      6.949644
  C       7.012273     -6.858954      7.715229
  C       5.911273     -6.085454      8.086610
  C       4.622407     -6.455925      7.692120
  C       1.854893     -5.914017      5.742171
  C       0.850007     -4.959972      5.891120
  H      -4.259986     -2.215036     -0.125804
  H      -2.493332     -2.256278     -0.354693
  H      -3.300585     -0.728228      0.047733
  H      -3.941271     -1.505914      2.246949
  H      -1.725142     -0.427047      1.944701
  H      -1.905936     -1.447927      3.388751
  H      -0.766915     -3.601153      3.587017
  H       1.199952     -4.976580      2.961869
  H       3.450847     -4.137982      0.053785
  H       2.528345     -5.608861      0.351273
  H       4.012329     -2.965013      2.617267
  H       5.508659     -3.511211      4.519967
  H       6.104045     -5.885920      5.004304
  H       5.201977     -7.697435      3.559521
  H       3.711579     -7.144529      1.645411
  H       1.882750     -2.445689     -0.446224
  H      -0.086523     -1.077939      0.173853
  H      -7.272455     -5.411494      6.098958
  H      -8.717239     -4.442237      5.712741
  H      -8.347807     -5.891852      4.757969
  H      -6.718350     -3.289590      4.906165
  H      -7.216386     -3.083038      2.482854
  H      -8.360854     -4.437707      2.591226
  H     -10.633328     -3.996509      3.200964
  H     -12.380594     -2.449589      4.033003
  H     -11.602630      1.028270      5.305968
  H     -12.821013      0.227580      4.309846
  H     -14.744045     -0.216650      5.547108
  H     -15.875460     -1.048210      7.596885
  H     -14.523108     -1.778084      9.560846
  H     -12.033522     -1.673674      9.449390
  H     -10.911331     -0.858522      7.391982
  H      -9.353589      0.457780      4.974066
  H      -7.603616     -1.093833      4.154565
  H      -4.328877     -5.642680      7.368484
  H      -2.762580     -6.446287      7.629574
  H      -3.224910     -5.069444      8.646592
  H      -3.252200     -3.556992      6.702719
  H      -0.965462     -3.182020      6.357305
  H      -1.272057     -3.648233      8.036185
  H      -0.693277     -6.209218      8.644266
  H       1.077062     -7.908378      8.376224
  H       3.100397     -8.337434      5.406063
  H       2.746587     -8.946053      7.020694
  H       5.378153     -9.274601      5.950819
  H       7.666811     -8.624373      6.650679
  H       8.019203     -6.565938      8.017240
  H       6.054200     -5.182550      8.683508
  H       3.769425     -5.837135      7.975541
  H       2.589447     -5.807364      4.939490
  H       0.804459     -4.116977      5.198998
  N      -4.368182     -2.519189      4.661688
  N      -4.627557     -1.473216      5.301268
  H      -4.685800     -0.648006      4.677728
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.225026681150
  N      -3.292907     -3.462718      2.126907
  C      -2.891247     -4.467014      1.141074
  C      -2.617700     -5.798213      1.827081
  N      -3.631109     -6.065686      2.872717
  C      -4.937464     -6.493116      2.321095
  C      -6.054875     -6.154239      3.300418
  N      -5.855486     -4.807250      3.838588
  Mo     -4.015123     -4.079362      3.877815
  N      -2.815276     -4.910751      5.231989
  C      -2.194686     -6.189637      4.862922
  C      -3.122856     -6.965673      3.935831
  H      -1.990933     -6.811893      5.748197
  H      -1.213504     -6.031873      4.380156
  H      -3.991092     -7.315900      4.511383
  H      -2.619296     -7.845708      3.493877
  H      -7.015332     -6.237028      2.760673
  H      -6.095777     -6.907567      4.112226
  H      -5.093602     -5.929096      1.390618
  H      -4.926785     -7.570963      2.074221
  H      -1.964749     -4.172886      0.619543
  H      -3.664902     -4.588901      0.356380
  H      -1.643601     -5.740827      2.330547
  H      -2.580513     -6.626918      1.096000
  C      -3.291144     -1.799346      0.234789
  C      -3.126882     -2.054277      1.735181
  C      -1.793154     -1.467746      2.288841
  C      -0.569994     -2.255238      1.916071
  C      -0.184391     -3.360695      2.691520
  C       0.907202     -4.147107      2.332502
  C       1.669896     -3.848587      1.194985
  C       2.861925     -4.703803      0.819447
  C       3.768221     -5.044690      1.983028
  C       4.281098     -4.032013      2.807849
  C       5.122402     -4.337960      3.877742
  C       5.465540     -5.666239      4.147494
  C       4.957824     -6.682170      3.336802
  C       4.114954     -6.371904      2.265249
  C       1.301594     -2.734830      0.430903
  C       0.196774     -1.954305      0.782380
  C      -7.885814     -5.014365      5.291023
  C      -7.061367     -4.142240      4.340835
  C      -7.914232     -3.587724      3.169049
  C      -8.993657     -2.646945      3.629822
  C     -10.348283     -3.009723      3.609196
  C     -11.335070     -2.142701      4.076358
  C     -11.000352     -0.879377      4.583000
  C     -12.072399      0.049028      5.108364
  C     -12.782725     -0.482496      6.337349
  C     -14.180220     -0.549909      6.388655
  C     -14.835011     -1.028649      7.527167
  C     -14.096172     -1.448860      8.634197
  C     -12.699571     -1.388910      8.593051
  C     -12.050651     -0.912841      7.454111
  C      -9.648386     -0.515108      4.605581
  C      -8.660779     -1.382358      4.136196
  C      -3.263617     -5.450698      7.622172
  C      -2.647916     -4.463909      6.621768
  C      -1.201162     -4.024965      6.994741
  C      -0.099452     -5.049314      6.902487
  C       0.013851     -6.116046      7.806608
  C       1.016613     -7.077499      7.662300
  C       1.949903     -7.003216      6.621059
  C       3.035994     -8.037749      6.471492
  C       4.420160     -7.603623      6.922608
  C       5.532077     -8.381898      6.567477
  C       6.820321     -8.015875      6.956353
  C       7.020555     -6.858119      7.714617
  C       5.920725     -6.080143      8.080020
  C       4.631341     -6.450794      7.687406
  C       1.866417     -5.915257      5.740595
  C       0.863204     -4.958745      5.885636
  H      -4.249605     -2.197355     -0.128456
  H      -2.483494     -2.249246     -0.359112
  H      -3.280880     -0.716525      0.045080
  H      -3.924846     -1.491852      2.244317
  H      -1.701815     -0.426005      1.940974
  H      -1.889647     -1.445825      3.385037
  H      -0.765089     -3.606656      3.583423
  H       1.190781     -4.996548      2.957893
  H       3.441954     -4.179547      0.041898
  H       2.513062     -5.642797      0.357463
  H       4.005306     -2.993058      2.612411
  H       5.507240     -3.536775      4.511595
  H       6.109739     -5.909879      4.993292
  H       5.211844     -7.722831      3.546791
  H       3.716179     -7.172386      1.636733
  H       1.893233     -2.469026     -0.449052
  H      -0.066107     -1.087300      0.171105
  H      -7.256411     -5.385846      6.112777
  H      -8.707618     -4.427242      5.724008
  H      -8.330581     -5.879201      4.775610
  H      -6.709892     -3.270702      4.911192
  H      -7.220317     -3.063133      2.493014
  H      -8.360500     -4.421288      2.602856
  H     -10.630830     -3.990804      3.218764
  H     -12.383111     -2.452204      4.055503
  H     -11.613417      1.022821      5.345888
  H     -12.821309      0.240049      4.323265
  H     -14.762329     -0.222961      5.523284
  H     -15.925605     -1.075598      7.546378
  H     -14.604095     -1.824653      9.524085
  H     -12.113186     -1.717880      9.453214
  H     -10.959093     -0.881439      7.422313
  H      -9.366592      0.465804      4.996840
  H      -7.611332     -1.077427      4.171370
  H      -4.321997     -5.611729      7.371519
  H      -2.761433     -6.428269      7.625277
  H      -3.207076     -5.047090      8.643995
  H      -3.234511     -3.537150      6.695677
  H      -0.946878     -3.175590      6.342474
  H      -1.252698     -3.631514      8.024225
  H      -0.687895     -6.198452      8.638768
  H       1.079121     -7.902121      8.377398
  H       3.105582     -8.346581      5.415232
  H       2.751902     -8.943113      7.034119
  H       5.382962     -9.282709      5.966005
  H       7.672391     -8.631798      6.662148
  H       8.027790     -6.564704      8.015230
  H       6.065002     -5.173439      8.670808
  H       3.779870     -5.828043      7.966757
  H       2.602780     -5.811212      4.939279
  H       0.819913     -4.117569      5.191076
  N      -4.356616     -2.504009      4.658974
  N      -4.614657     -1.458635      5.300090
  H      -4.658017     -0.630338      4.679434
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.225031726956
  N      -3.296048     -3.467845      2.128419
  C      -2.893561     -4.470913      1.141734
  C      -2.618968     -5.802527      1.826546
  N      -3.632420     -6.071817      2.871724
  C      -4.938143     -6.500260      2.319365
  C      -6.056359     -6.163141      3.298416
  N      -5.858211     -4.816468      3.837807
  Mo     -4.018615     -4.086749      3.878432
  N      -2.818930     -4.918507      5.232590
  C      -2.196598     -6.196177      4.862309
  C      -3.123455     -6.972372      3.934053
  H      -1.992245     -6.819170      5.746908
  H      -1.215529     -6.036539      4.379913
  H      -3.991402     -7.324457      4.508895
  H      -2.618528     -7.851169      3.491221
  H      -7.016379     -6.246040      2.757886
  H      -6.097316     -6.917223      4.109531
  H      -5.094479     -5.935749      1.389226
  H      -4.926233     -7.577914      2.071756
  H      -1.967309     -4.175619      0.620430
  H      -3.667089     -4.592884      0.356924
  H      -1.645099     -5.744798      2.330428
  H      -2.580883     -6.630501      1.094696
  C      -3.296687     -1.803514      0.237145
  C      -3.132337     -2.058864      1.737450
  C      -1.799783     -1.470242      2.291466
  C      -0.574923     -2.254669      1.917786
  C      -0.186990     -3.360182      2.692055
  C       0.906982     -4.143147      2.332906
  C       1.669754     -3.841019      1.196300
  C       2.865196     -4.691888      0.821624
  C       3.770956     -5.029814      1.986541
  C       4.278881     -4.014917      2.811782
  C       5.120046     -4.317319      3.882716
  C       5.468212     -5.644208      4.153003
  C       4.965174     -6.662285      3.342149
  C       4.122315     -6.355591      2.269489
  C       1.298737     -2.727613      0.433141
  C       0.191578     -1.950436      0.784874
  C      -7.890021     -5.023760      5.288577
  C      -7.064877     -4.151910      4.338719
  C      -7.916881     -3.598428      3.165841
  C      -8.994270     -2.654557      3.624952
  C     -10.349654     -3.014523      3.606608
  C     -11.334096     -2.144133      4.072425
  C     -10.996254     -0.879951      4.574883
  C     -12.065843      0.051812      5.099116
  C     -12.770681     -0.472270      6.334474
  C     -14.167987     -0.537869      6.392954
  C     -14.817703     -1.009714      7.537234
  C     -14.073903     -1.424701      8.642910
  C     -12.677454     -1.366531      8.594609
  C     -12.033591     -0.897394      7.449928
  C      -9.643542     -0.518408      4.594961
  C      -8.658211     -1.389228      4.127382
  C      -3.267785     -5.463127      7.621519
  C      -2.653344     -4.473484      6.623140
  C      -1.207619     -4.032602      6.998170
  C      -0.104005     -5.054773      6.904192
  C       0.010271     -6.123132      7.806246
  C       1.014243     -7.083111      7.660458
  C       1.948002     -7.005528      6.619899
  C       3.035079     -8.038601      6.468638
  C       4.418976     -7.604564      6.920571
  C       5.531303     -8.381140      6.562631
  C       6.819356     -8.015536      6.952292
  C       7.019163     -6.859781      7.713900
  C       5.918946     -6.083912      8.082422
  C       4.629626     -6.454225      7.689008
  C       1.864027     -5.915384      5.742115
  C       0.859366     -4.960591      5.888279
  H      -4.254220     -2.203196     -0.126692
  H      -2.487903     -2.251502     -0.356642
  H      -3.288517     -0.720571      0.047976
  H      -3.931304     -1.498007      2.246739
  H      -1.710662     -0.427989      1.944561
  H      -1.896099     -1.449474      3.387708
  H      -0.767453     -3.608592      3.583416
  H       1.192572     -4.992452      2.957589
  H       3.444417     -4.165000      0.045272
  H       2.520604     -5.631943      0.358686
  H       3.999266     -2.977102      2.615741
  H       5.501127     -3.514498      4.516774
  H       6.112687     -5.885139      4.999324
  H       5.223292     -7.701858      3.552631
  H       3.727241     -7.157842      1.640878
  H       1.890333     -2.459160     -0.446042
  H      -0.073150     -1.083321      0.174553
  H      -7.260943     -5.396117      6.110206
  H      -8.711283     -4.436030      5.721767
  H      -8.335603     -5.887988      4.772861
  H      -6.714295     -3.279928      4.908923
  H      -7.222176     -3.076361      2.488654
  H      -8.364516     -4.432481      2.601464
  H     -10.634670     -3.996127      3.219300
  H     -12.382775     -2.451617      4.053659
  H     -11.605793      1.027020      5.328620
  H     -12.818282      0.238072      4.316260
  H     -14.753966     -0.215037      5.528653
  H     -15.908240     -1.055391      7.562015
  H     -14.577873     -1.795109      9.537293
  H     -12.087202     -1.691514      9.453643
  H     -10.942132     -0.867434      7.412587
  H      -9.359219      0.463076      4.982931
  H      -7.608137     -1.086236      4.160560
  H      -4.325485     -5.626398      7.369414
  H      -2.763151     -6.439410      7.623996
  H      -3.213456     -5.060656      8.643908
  H      -3.241851     -3.548036      6.698177
  H      -0.954470     -3.180792      6.348650
  H      -1.260840     -3.642244      8.028744
  H      -0.692053     -6.208306      8.637625
  H       1.077057     -7.909411      8.373596
  H       3.105328     -8.345037      5.411688
  H       2.751826     -8.945560      7.029199
  H       5.382547     -9.280144      5.958377
  H       7.671758     -8.629762      6.655511
  H       8.026351     -6.566528      8.014811
  H       6.062748     -5.179079      8.676187
  H       3.777724     -5.833052      7.970564
  H       2.600966     -5.808751      4.941655
  H       0.815664     -4.117908      5.195601
  N      -4.362514     -2.512611      4.661144
  N      -4.622627     -1.468531      5.303511
  H      -4.670049     -0.639868      4.683653
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.225033501310
  N      -3.297124     -3.469387      2.126476
  C      -2.895286     -4.472225      1.139321
  C      -2.620698     -5.804146      1.823583
  N      -3.634007     -6.073726      2.868864
  C      -4.939663     -6.502421      2.316483
  C      -6.057960     -6.165584      3.295520
  N      -5.859997     -4.818916      3.834965
  Mo     -4.020521     -4.088917      3.875977
  N      -2.821427     -4.921090      5.230465
  C      -2.198376     -6.198232      4.859620
  C      -3.124722     -6.974503      3.930894
  H      -1.993601     -6.821581      5.743858
  H      -1.217420     -6.037680      4.377280
  H      -3.992513     -7.327357      4.505502
  H      -2.619266     -7.852795      3.487679
  H      -7.017928     -6.248562      2.754892
  H      -6.098858     -6.919715      4.106595
  H      -5.096073     -5.937873      1.386376
  H      -4.927512     -7.580051      2.068816
  H      -1.969196     -4.177031      0.617672
  H      -3.669187     -4.593836      0.354821
  H      -1.646755     -5.746691      2.327343
  H      -2.582857     -6.631858      1.091433
  C      -3.296045     -1.804076      0.236040
  C      -3.132523     -2.060250      1.736290
  C      -1.799974     -1.472451      2.291039
  C      -0.575038     -2.256690      1.917164
  C      -0.187813     -3.363119      2.690542
  C       0.906702     -4.145452      2.331811
  C       1.670793     -3.841739      1.196435
  C       2.867388     -4.691540      0.823061
  C       3.773339     -5.026311      1.988851
  C       4.276948     -4.009518      2.814438
  C       5.118419     -4.308860      3.885968
  C       5.471317     -5.634469      4.156476
  C       4.972534     -6.654379      3.345338
  C       4.129326     -6.350770      2.272042
  C       1.300284     -2.727707      0.434051
  C       0.192531     -1.951114      0.785402
  C      -7.891036     -5.026351      5.286954
  C      -7.066555     -4.154598      4.336449
  C      -7.919386     -3.601653      3.163917
  C      -8.995652     -2.656719      3.623403
  C     -10.351295     -3.015818      3.607484
  C     -11.334430     -2.144323      4.073965
  C     -10.995008     -0.879759      4.574455
  C     -12.063211      0.053064      5.099553
  C     -12.765467     -0.469057      6.337195
  C     -14.162663     -0.534135      6.398899
  C     -14.809945     -1.004214      7.545283
  C     -14.063783     -1.417924      8.649845
  C     -12.667429     -1.360280      8.598318
  C     -12.025995     -0.892912      7.451548
  C      -9.642073     -0.519039      4.591963
  C      -8.658004     -1.391061      4.123929
  C      -3.271290     -5.467847      7.618679
  C      -2.656986     -4.476962      6.621406
  C      -1.211827     -4.035287      6.997845
  C      -0.107215     -5.056365      6.903510
  C       0.007240     -6.125428      7.804703
  C       1.012088     -7.084484      7.658870
  C       1.946630     -7.005215      6.619140
  C       3.034600     -8.037142      6.467767
  C       4.417818     -7.603130      6.921821
  C       5.530668     -8.379332      6.564336
  C       6.818214     -8.013770      6.955481
  C       7.017144     -6.858382      7.718049
  C       5.916473     -6.083050      8.086116
  C       4.627539     -6.453386      7.691195
  C       1.862535     -5.914206      5.742407
  C       0.856957     -4.960393      5.888497
  H      -4.253388     -2.203443     -0.128632
  H      -2.486924     -2.251767     -0.357505
  H      -3.287684     -0.721026      0.047472
  H      -3.931400     -1.499245      2.245558
  H      -1.710584     -0.429965      1.944900
  H      -1.896543     -1.452401      3.387282
  H      -0.769098     -3.612421      3.581100
  H       1.191712     -4.995284      2.956048
  H       3.445996     -4.165008      0.046018
  H       2.524376     -5.632884      0.361628
  H       3.993622     -2.972744      2.618263
  H       5.496140     -3.504679      4.520315
  H       6.116112     -5.872915      5.003243
  H       5.234441     -7.692991      3.555924
  H       3.737530     -7.154521      1.643290
  H       1.892863     -2.458190     -0.444146
  H      -0.071692     -1.083366      0.175764
  H      -7.261352     -5.398991      6.108000
  H      -8.711730     -4.438364      5.720874
  H      -8.337381     -5.890390      4.771568
  H      -6.715849     -3.282393      4.906213
  H      -7.225042     -3.080506      2.485650
  H      -8.367923     -4.435993      2.600690
  H     -10.637538     -3.997695      3.221770
  H     -12.383299     -2.451277      4.057341
  H     -11.602411      1.028500      5.326577
  H     -12.817329      0.238380      4.318083
  H     -14.750476     -0.212301      5.535473
  H     -15.900438     -1.049511      7.572581
  H     -14.565853     -1.786939      9.545871
  H     -12.075329     -1.684299      9.456444
  H     -10.934594     -0.863396      7.411699
  H      -9.356455      0.462650      4.978460
  H      -7.607705     -1.088657      4.155226
  H      -4.328728     -5.631698      7.365837
  H      -2.765934     -6.443746      7.620768
  H      -3.217869     -5.066063      8.641388
  H      -3.246335     -3.552082      6.696799
  H      -0.958968     -3.182292      6.349769
  H      -1.266158     -3.646393      8.028920
  H      -0.695763     -6.211974      8.635359
  H       1.074872     -7.911500      8.371184
  H       3.106571     -8.341500      5.410282
  H       2.751504     -8.945495      7.026149
  H       5.382594     -9.278017      5.959447
  H       7.671019     -8.627574      6.658977
  H       8.024011     -6.565159      8.020051
  H       6.059448     -5.178672      8.680774
  H       3.775207     -5.832609      7.972351
  H       2.600078     -5.806282      4.942663
  H       0.813184     -4.117136      5.196544
  N      -4.365057     -2.515367      4.659652
  N      -4.626754     -1.472487      5.303317
  H      -4.673055     -0.642674      4.684938
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.225035516321
  N      -3.297804     -3.469568      2.122291
  C      -2.897320     -4.472296      1.134485
  C      -2.623018     -5.804715      1.817974
  N      -3.636119     -6.074484      2.863487
  C      -4.941790     -6.503286      2.311147
  C      -6.060027     -6.166607      3.290250
  N      -5.862101     -4.819937      3.829623
  Mo     -4.022694     -4.089782      3.871000
  N      -2.824630     -4.922686      5.226026
  C      -2.200799     -6.199231      4.854496
  C      -3.126550     -6.975551      3.925197
  H      -1.995406     -6.822978      5.738301
  H      -1.219993     -6.037603      4.372170
  H      -3.994227     -7.329209      4.499484
  H      -2.620509     -7.853290      3.481583
  H      -7.020039     -6.249672      2.749689
  H      -6.100750     -6.920722      4.101352
  H      -5.098248     -5.938698      1.381070
  H      -4.929559     -7.580896      2.063436
  H      -1.971453     -4.177527      0.612200
  H      -3.671911     -4.593184      0.350552
  H      -1.648897     -5.747853      2.321432
  H      -2.585797     -6.632067      1.085399
  C      -3.292267     -1.802460      0.233401
  C      -3.130587     -2.060312      1.733563
  C      -1.797677     -1.474990      2.289927
  C      -0.573282     -2.260173      1.916217
  C      -0.188744     -3.368572      2.688199
  C       0.905590     -4.151397      2.330196
  C       1.672346     -3.846143      1.196933
  C       2.869311     -4.696141      0.825424
  C       3.775903     -5.026694      1.992111
  C       4.273237     -4.007705      2.818820
  C       5.115285     -4.303274      3.890940
  C       5.475118     -5.627145      4.160895
  C       4.982715     -6.649162      3.348560
  C       4.138896     -6.349363      2.274658
  C       1.304406     -2.730410      0.435923
  C       0.196673     -1.953317      0.786507
  C      -7.891103     -5.028292      5.284456
  C      -7.068333     -4.156254      4.332762
  C      -7.923171     -3.603957      3.161358
  C      -8.998280     -2.658457      3.622294
  C     -10.354038     -3.017278      3.610133
  C     -11.335776     -2.145074      4.078178
  C     -10.994827     -0.879975      4.576354
  C     -12.061582      0.053519      5.103172
  C     -12.760576     -0.467203      6.343229
  C     -14.157601     -0.532373      6.408660
  C     -14.801822     -1.001204      7.557281
  C     -14.052717     -1.413543      8.660365
  C     -12.656508     -1.355806      8.605109
  C     -12.018137     -0.889692      7.456120
  C      -9.641816     -0.519519      4.590030
  C      -8.659096     -1.392328      4.120577
  C      -3.275583     -5.471467      7.613551
  C      -2.661293     -4.479473      6.617318
  C      -1.216683     -4.037117      6.995147
  C      -0.111147     -5.057225      6.901057
  C       0.003372     -6.126533      7.801957
  C       1.009325     -7.084539      7.656902
  C       1.944922     -7.003996      6.618206
  C       3.034274     -8.034379      6.467774
  C       4.416279     -7.599688      6.925049
  C       5.530194     -8.375360      6.569312
  C       6.816792     -8.009192      6.962716
  C       7.013886     -6.853714      7.725799
  C       5.912261     -6.079028      8.092064
  C       4.624123     -6.450053      7.694875
  C       1.860549     -5.912805      5.741708
  C       0.853937     -4.959990      5.887014
  H      -4.249480     -2.200687     -0.132851
  H      -2.482776     -2.250102     -0.359676
  H      -3.282872     -0.719219      0.045975
  H      -3.929002     -1.498540      2.242704
  H      -1.706737     -0.432230      1.945021
  H      -1.895026     -1.455981      3.386132
  H      -0.771968     -3.618632      3.577253
  H       1.188327     -5.002602      2.953609
  H       3.447225     -4.171539      0.046552
  H       2.527075     -5.639267      0.367127
  H       3.984362     -2.972368      2.623230
  H       5.488037     -3.497543      4.526263
  H       6.120309     -5.862527      5.008226
  H       5.250201     -7.686469      3.558560
  H       3.751994     -7.154835      1.645068
  H       1.899018     -2.459935     -0.440604
  H      -0.065523     -1.084218      0.177922
  H      -7.260038     -5.401321      6.104273
  H      -8.710940     -4.440280      5.719967
  H      -8.338558     -5.892094      4.769614
  H      -6.717330     -3.283783      4.901899
  H      -7.229914     -3.083346      2.481571
  H      -8.372708     -4.438669      2.599494
  H     -10.641453     -3.999528      3.226244
  H     -12.384728     -2.451895      4.064680
  H     -11.600105      1.029181      5.327839
  H     -12.817773      0.238030      4.323510
  H     -14.747706     -0.211615      5.546399
  H     -15.892235     -1.046603      7.587486
  H     -14.552394     -1.781561      9.558138
  H     -12.062107     -1.678775      9.462039
  H     -10.926835     -0.860120      7.413389
  H      -9.354947      0.462497      4.974764
  H      -7.608668     -1.090101      4.148970
  H      -4.332837     -5.635622      7.360127
  H      -2.769760     -6.447122      7.615154
  H      -3.222822     -5.070410      8.636583
  H      -3.251336     -3.555063      6.693044
  H      -0.963912     -3.183228      6.348215
  H      -1.272160     -3.649238      8.026553
  H      -0.700455     -6.214053      8.631811
  H       1.072139     -7.911796      8.368937
  H       3.108978     -8.336745      5.409853
  H       2.751370     -8.944189      7.023848
  H       5.383534     -9.274105      5.964178
  H       7.670429     -8.622510      6.667587
  H       8.020106     -6.560121      8.029592
  H       6.053616     -5.174711      8.687199
  H       3.770950     -5.829804      7.974636
  H       2.598764     -5.803923      4.942700
  H       0.810062     -4.116597      5.195253
  N      -4.367788     -2.517095      4.656212
  N      -4.632066     -1.476295      5.302171
  H      -4.674103     -0.644133      4.686682
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655518-26sb/orca E -6512.225036371537
  N      -3.297662     -3.468715      2.118091
  C      -2.898176     -4.471696      1.130133
  C      -2.624327     -5.804329      1.813431
  N      -3.637407     -6.073901      2.859066
  C      -4.943155     -6.502556      2.306768
  C      -6.061268     -6.165644      3.285892
  N      -5.863113     -4.818963      3.825057
  Mo     -4.023682     -4.088917      3.866390
  N      -2.826516     -4.922226      5.221995
  C      -2.202454     -6.198625      4.850349
  C      -3.127945     -6.975005      3.920832
  H      -1.996768     -6.822399      5.734065
  H      -1.221698     -6.036690      4.368003
  H      -3.995712     -7.328768      4.494913
  H      -2.621699     -7.852643      3.477270
  H      -7.021369     -6.248694      2.745480
  H      -6.101930     -6.919635      4.097114
  H      -5.099542     -5.938041      1.376633
  H      -4.931123     -7.580195      2.059175
  H      -1.972374     -4.177483      0.607417
  H      -3.673194     -4.592147      0.346549
  H      -1.650113     -5.747863      2.316728
  H      -2.587579     -6.631592      1.080740
  C      -3.287914     -1.800587      0.230087
  C      -3.127992     -2.059516      1.730253
  C      -1.794701     -1.476412      2.288017
  C      -0.570998     -2.262966      1.914879
  C      -0.189108     -3.372827      2.686133
  C       0.904651     -4.156736      2.328876
  C       1.673614     -3.851073      1.197180
  C       2.870285     -4.702040      0.827185
  C       3.777295     -5.029879      1.994444
  C       4.270652     -4.009653      2.822003
  C       5.112982     -4.303001      3.894532
  C       5.477046     -5.625798      4.164069
  C       4.988726     -6.649022      3.350790
  C       4.144648     -6.351458      2.276481
  C       1.308284     -2.734025      0.436906
  C       0.200982     -1.955869      0.786658
  C      -7.890364     -5.028224      5.282230
  C      -7.068959     -4.155749      4.329785
  C      -7.925439     -3.603509      3.159517
  C      -9.000136     -2.658335      3.622014
  C     -10.355792     -3.017631      3.612323
  C     -11.336976     -2.145681      4.081987
  C     -10.995556     -0.880384      4.579365
  C     -12.061700      0.052768      5.108044
  C     -12.758343     -0.468174      6.349322
  C     -14.155226     -0.533896      6.417198
  C     -14.797253     -1.002921      7.566969
  C     -14.046057     -1.414907      8.668764
  C     -12.649967     -1.356628      8.611059
  C     -12.013795     -0.890314      7.460935
  C      -9.642666     -0.519451      4.590546
  C      -8.660490     -1.392004      4.119468
  C      -3.278362     -5.471822      7.609153
  C      -2.663887     -4.479395      6.613437
  C      -1.219607     -4.036740      6.992149
  C      -0.113694     -5.056478      6.898680
  C       0.000931     -6.125477      7.799952
  C       1.007478     -7.082970      7.655708
  C       1.943486     -7.002307      6.617368
  C       3.033717     -8.031827      6.467930
  C       4.414655     -7.596746      6.928279
  C       5.529502     -8.372036      6.574506
  C       6.815261     -8.005279      6.970005
  C       7.010619     -6.849634      7.733300
  C       5.908118     -6.075280      8.097517
  C       4.620773     -6.446924      7.698253
  C       1.858739     -5.911614      5.740310
  C       0.851686     -4.959167      5.884950
  H      -4.245081     -2.197745     -0.137440
  H      -2.478176     -2.248543     -0.362422
  H      -3.277379     -0.717241      0.043359
  H      -3.926003     -1.496850      2.239037
  H      -1.702059     -0.433573      1.943804
  H      -1.892885     -1.457891      3.384162
  H      -0.774036     -3.622868      3.574063
  H       1.185202     -5.009015      2.951818
  H       3.447961     -4.179473      0.046754
  H       2.527877     -5.646331      0.371442
  H       3.978345     -2.975204      2.626870
  H       5.482560     -3.496374      4.530572
  H       6.122297     -5.859395      5.011867
  H       5.259542     -7.685536      3.560432
  H       3.760882     -7.157881      1.646188
  H       1.904614     -2.463356     -0.438393
  H      -0.059183     -1.085786      0.178608
  H      -7.258182     -5.401852      6.100915
  H      -8.709444     -4.440279      5.719263
  H      -8.338801     -5.891652      4.767598
  H      -6.717590     -3.283266      4.898661
  H      -7.233155     -3.082621      2.478958
  H      -8.375379     -4.438322      2.598126
  H     -10.643534     -4.000046      3.229101
  H     -12.385846     -2.452854      4.070467
  H     -11.600124      1.028569      5.331911
  H     -12.819308      0.237057      4.329706
  H     -14.746965     -0.213422      5.555949
  H     -15.887593     -1.048754      7.599086
  H     -14.544017     -1.783074      9.567429
  H     -12.053939     -1.679326      9.466961
  H     -10.922581     -0.860309      7.416293
  H      -9.355410      0.462696      4.974662
  H      -7.610110     -1.089455      4.146005
  H      -4.335456     -5.636220      7.355223
  H      -2.772237     -6.447329      7.610748
  H      -3.226180     -5.070996      8.632304
  H      -3.254163     -3.555132      6.689190
  H      -0.966654     -3.182679      6.345510
  H      -1.275799     -3.649001      8.023572
  H      -0.703229     -6.213059      8.629523
  H       1.070485     -7.909907      8.368094
  H       3.110664     -8.332883      5.409782
  H       2.750555     -8.942502      7.022412
  H       5.384149     -9.270933      5.969287
  H       7.669650     -8.618356      6.676545
  H       8.016217     -6.555743      8.038865
  H       6.048041     -5.170802      8.692746
  H       3.766858     -5.826981      7.976394
  H       2.597083     -5.802670      4.941428
  H       0.807692     -4.116022      5.192911
  N      -4.368788     -2.516617      4.652376
  N      -4.634696     -1.477153      5.299812
  H      -4.672489     -0.643253      4.686427
